4V7W

Structure of the Thermus thermophilus ribosome complexed with chloramphenicol.


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.00 Å
  • R-Value Free: 0.281 
  • R-Value Work: 0.244 

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Literature

Revisiting the structures of several antibiotics bound to the bacterial ribosome.

Bulkley, D.Innis, C.A.Blaha, G.Steitz, T.A.

(2010) Proc Natl Acad Sci U S A 107: 17158-17163

  • DOI: https://doi.org/10.1073/pnas.1008685107
  • Primary Citation of Related Structures:  
    4V7W, 4V7X, 4V7Y, 4V7Z

  • PubMed Abstract: 

    The increasing prevalence of antibiotic-resistant pathogens reinforces the need for structures of antibiotic-ribosome complexes that are accurate enough to enable the rational design of novel ribosome-targeting therapeutics. Structures of many antibiotics in complex with both archaeal and eubacterial ribosomes have been determined, yet discrepancies between several of these models have raised the question of whether these differences arise from species-specific variations or from experimental problems. Our structure of chloramphenicol in complex with the 70S ribosome from Thermus thermophilus suggests a model for chloramphenicol bound to the large subunit of the bacterial ribosome that is radically different from the prevailing model. Further, our structures of the macrolide antibiotics erythromycin and azithromycin in complex with a bacterial ribosome are indistinguishable from those determined of complexes with the 50S subunit of Haloarcula marismortui, but differ significantly from the models that have been published for 50S subunit complexes of the eubacterium Deinococcus radiodurans. Our structure of the antibiotic telithromycin bound to the T. thermophilus ribosome reveals a lactone ring with a conformation similar to that observed in the H. marismortui and D. radiodurans complexes. However, the alkyl-aryl moiety is oriented differently in all three organisms, and the contacts observed with the T. thermophilus ribosome are consistent with biochemical studies performed on the Escherichia coli ribosome. Thus, our results support a mode of macrolide binding that is largely conserved across species, suggesting that the quality and interpretation of electron density, rather than species specificity, may be responsible for many of the discrepancies between the models.


  • Organizational Affiliation

    Departments of Chemistry, Yale University, Howard Hughes Medical Institute, New Haven, CT 06511, USA.


Macromolecules

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Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S2AB [auth CB],
B [auth AB]
256Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 3
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S3BB [auth CC],
C [auth AC]
239Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 4
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S4CB [auth CD],
D [auth AD]
209Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 5
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S5DB [auth CE],
E [auth AE]
162Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 6
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S6EB [auth CF],
F [auth AF]
101Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 7
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S7FB [auth CG],
G [auth AG]
156Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 8
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S8GB [auth CH],
H [auth AH]
138Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 9
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S9HB [auth CI],
I [auth AI]
128Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 10
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S10IB [auth CJ],
J [auth AJ]
105Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 11
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S11JB [auth CK],
K [auth AK]
129Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 12
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S12KB [auth CL],
L [auth AL]
135Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 13
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S13LB [auth CM],
M [auth AM]
126Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 14
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S14MB [auth CN],
N [auth AN]
61Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 15
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S15NB [auth CO],
O [auth AO]
89Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 16
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S16OB [auth CP],
P [auth AP]
88Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 17
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S17PB [auth CQ],
Q [auth AQ]
105Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 18
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S18QB [auth CR],
R [auth AR]
88Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 19
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S19RB [auth CS],
S [auth AS]
93Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 20
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S20SB [auth CT],
T [auth AT]
106Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 21
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein ThxTB [auth CU],
U [auth AU]
27Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 22
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L27UB [auth D0],
V [auth B0]
85Thermus thermophilus HB8Mutation(s): 0 
UniProt
Find proteins for P60493 (Thermus thermophilus (strain ATCC 27634 / DSM 579 / HB8))
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Entity ID: 23
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L28VB [auth D1],
W [auth B1]
98Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 24
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L29WB [auth D2],
X [auth B2]
72Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 25
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L30XB [auth D3],
Y [auth B3]
60Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 26
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L31YB [auth D4],
Z [auth B4]
71Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 27
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L32AA [auth B5],
ZB [auth D5]
60Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 28
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L33AC [auth D6],
BA [auth B6]
54Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 29
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L34BC [auth D7],
CA [auth B7]
49Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 30
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L35CC [auth D8],
DA [auth B8]
65Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 33
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L2FC [auth DD],
GA [auth BD]
276Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 34
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L3GC [auth DE],
HA [auth BE]
206Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 35
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L4HC [auth DF],
IA [auth BF]
210Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 36
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L5IC [auth DG],
JA [auth BG]
182Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 37
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L6JC [auth DH],
KA [auth BH]
180Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 38
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L9KC [auth DI],
LA [auth BI]
148Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 39
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L13LC [auth DN],
MA [auth BN]
140Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 40
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L14MC [auth DO],
NA [auth BO]
122Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 41
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L15NC [auth DP],
OA [auth BP]
150Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 42
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L16OC [auth DQ],
PA [auth BQ]
141Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 43
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L17PC [auth DR],
QA [auth BR]
118Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 44
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L18QC [auth DS],
RA [auth BS]
112Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 45
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L19RC [auth DT],
SA [auth BT]
146Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 46
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L20SC [auth DU],
TA [auth BU]
118Thermus thermophilus HB8Mutation(s): 0 
UniProt
Find proteins for P60491 (Thermus thermophilus (strain ATCC 27634 / DSM 579 / HB8))
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Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP60491
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Entity ID: 47
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L21TC [auth DV],
UA [auth BV]
101Thermus thermophilus HB8Mutation(s): 0 
UniProt
Find proteins for P60492 (Thermus thermophilus (strain ATCC 27634 / DSM 579 / HB8))
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Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP60492
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Entity ID: 48
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L22UC [auth DW],
VA [auth BW]
113Thermus thermophilus HB8Mutation(s): 0 
UniProt
Find proteins for Q5SHP3 (Thermus thermophilus (strain ATCC 27634 / DSM 579 / HB8))
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Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ5SHP3
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Entity ID: 49
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L23VC [auth DX],
WA [auth BX]
96Thermus thermophilus HB8Mutation(s): 0 
UniProt
Find proteins for Q5SHP0 (Thermus thermophilus (strain ATCC 27634 / DSM 579 / HB8))
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Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ5SHP0
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Entity ID: 50
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L24WC [auth DY],
XA [auth BY]
110Thermus thermophilus HB8Mutation(s): 0 
UniProt
Find proteins for Q5SHP9 (Thermus thermophilus (strain ATCC 27634 / DSM 579 / HB8))
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Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ5SHP9
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Entity ID: 51
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L25XC [auth DZ],
YA [auth BZ]
206Thermus thermophilus HB8Mutation(s): 0 
UniProt
Find proteins for Q5SHZ1 (Thermus thermophilus (strain ATCC 27634 / DSM 579 / HB8))
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Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ5SHZ1
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Entity ID: 1
MoleculeChains LengthOrganismImage
16S rRNAA [auth AA],
ZA [auth CA]
1,522Thermus thermophilus HB8
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Entity ID: 31
MoleculeChains LengthOrganismImage
23S ribosomal RNADC [auth DA],
EA [auth BA]
2,787Thermus thermophilus HB8
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Entity ID: 32
MoleculeChains LengthOrganismImage
5S ribosomal RNAEC [auth DB],
FA [auth BB]
122Thermus thermophilus HB8
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 4 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
CLM
Query on CLM

Download Ideal Coordinates CCD File 
GJA [auth DA],
MT [auth BA]
CHLORAMPHENICOL
C11 H12 Cl2 N2 O5
WIIZWVCIJKGZOK-RKDXNWHRSA-N
ZN
Query on ZN

Download Ideal Coordinates CCD File 
CF [auth AD],
DF [auth AN],
GW [auth CD],
HW [auth CN]
ZINC ION
Zn
PTFCDOFLOPIGGS-UHFFFAOYSA-N
K
Query on K

Download Ideal Coordinates CCD File 
FJA [auth DA],
LT [auth BA]
POTASSIUM ION
K
NPYPAHLBTDXSSS-UHFFFAOYSA-N
MG
Query on MG

Download Ideal Coordinates CCD File 
AAA [auth DA]
ABA [auth DA]
ACA [auth DA]
AD [auth AA]
ADA [auth DA]
AAA [auth DA],
ABA [auth DA],
ACA [auth DA],
AD [auth AA],
ADA [auth DA],
AE [auth AA],
AEA [auth DA],
AF [auth AA],
AFA [auth DA],
AG [auth BA],
AGA [auth DA],
AH [auth BA],
AHA [auth DA],
AI [auth BA],
AIA [auth DA],
AJ [auth BA],
AJA [auth DA],
AK [auth BA],
AL [auth BA],
AM [auth BA],
AN [auth BA],
AO [auth BA],
AP [auth BA],
AQ [auth BA],
AR [auth BA],
AS [auth BA],
AT [auth BA],
AU [auth BQ],
AV [auth CA],
AW [auth CA],
AX [auth DA],
AY [auth DA],
AZ [auth DA],
BAA [auth DA],
BBA [auth DA],
BCA [auth DA],
BD [auth AA],
BDA [auth DA],
BE [auth AA],
BEA [auth DA],
BF [auth AA],
BFA [auth DA],
BG [auth BA],
BGA [auth DA],
BH [auth BA],
BHA [auth DA],
BI [auth BA],
BIA [auth DA],
BJ [auth BA],
BJA [auth DA],
BK [auth BA],
BL [auth BA],
BM [auth BA],
BN [auth BA],
BO [auth BA],
BP [auth BA],
BQ [auth BA],
BR [auth BA],
BS [auth BA],
BT [auth BA],
BU [auth BR],
BV [auth CA],
BW [auth CA],
BX [auth DA],
BY [auth DA],
BZ [auth DA],
CAA [auth DA],
CBA [auth DA],
CCA [auth DA],
CD [auth AA],
CDA [auth DA],
CE [auth AA],
CEA [auth DA],
CFA [auth DA],
CG [auth BA],
CGA [auth DA],
CH [auth BA],
CHA [auth DA],
CI [auth BA],
CIA [auth DA],
CJ [auth BA],
CJA [auth DA],
CK [auth BA],
CL [auth BA],
CM [auth BA],
CN [auth BA],
CO [auth BA],
CP [auth BA],
CQ [auth BA],
CR [auth BA],
CS [auth BA],
CT [auth BA],
CU [auth BR],
CV [auth CA],
CW [auth CA],
CX [auth DA],
CY [auth DA],
CZ [auth DA],
DAA [auth DA],
DBA [auth DA],
DCA [auth DA],
DD [auth AA],
DDA [auth DA],
DE [auth AA],
DEA [auth DA],
DFA [auth DA],
DG [auth BA],
DGA [auth DA],
DH [auth BA],
DHA [auth DA],
DI [auth BA],
DIA [auth DA],
DJ [auth BA],
DJA [auth DA],
DK [auth BA],
DL [auth BA],
DM [auth BA],
DN [auth BA],
DO [auth BA],
DP [auth BA],
DQ [auth BA],
DR [auth BA],
DS [auth BA],
DT [auth BA],
DU [auth BU],
DV [auth CA],
DW [auth CA],
DX [auth DA],
DY [auth DA],
DZ [auth DA],
EAA [auth DA],
EBA [auth DA],
ECA [auth DA],
ED [auth AA],
EDA [auth DA],
EE [auth AA],
EEA [auth DA],
EF [auth B1],
EFA [auth DA],
EG [auth BA],
EGA [auth DA],
EH [auth BA],
EHA [auth DA],
EI [auth BA],
EIA [auth DA],
EJ [auth BA],
EJA [auth DA],
EK [auth BA],
EL [auth BA],
EM [auth BA],
EN [auth BA],
EO [auth BA],
EP [auth BA],
EQ [auth BA],
ER [auth BA],
ES [auth BA],
ET [auth BA],
EU [auth BX],
EV [auth CA],
EW [auth CA],
EX [auth DA],
EY [auth DA],
EZ [auth DA],
FAA [auth DA],
FBA [auth DA],
FCA [auth DA],
FD [auth AA],
FDA [auth DA],
FE [auth AA],
FEA [auth DA],
FF [auth B5],
FFA [auth DA],
FG [auth BA],
FGA [auth DA],
FH [auth BA],
FHA [auth DA],
FI [auth BA],
FIA [auth DA],
FJ [auth BA],
FK [auth BA],
FL [auth BA],
FM [auth BA],
FN [auth BA],
FO [auth BA],
FP [auth BA],
FQ [auth BA],
FR [auth BA],
FS [auth BA],
FT [auth BA],
FU [auth CA],
FV [auth CA],
FW [auth CA],
FX [auth DA],
FY [auth DA],
FZ [auth DA],
GAA [auth DA],
GBA [auth DA],
GCA [auth DA],
GD [auth AA],
GDA [auth DA],
GE [auth AA],
GEA [auth DA],
GF [auth B5],
GFA [auth DA],
GG [auth BA],
GGA [auth DA],
GH [auth BA],
GHA [auth DA],
GI [auth BA],
GIA [auth DA],
GJ [auth BA],
GK [auth BA],
GL [auth BA],
GM [auth BA],
GN [auth BA],
GO [auth BA],
GP [auth BA],
GQ [auth BA],
GR [auth BA],
GS [auth BA],
GT [auth BA],
GU [auth CA],
GV [auth CA],
GX [auth DA],
GY [auth DA],
GZ [auth DA],
HAA [auth DA],
HBA [auth DA],
HCA [auth DA],
HD [auth AA],
HDA [auth DA],
HE [auth AA],
HEA [auth DA],
HF [auth BA],
HFA [auth DA],
HG [auth BA],
HGA [auth DA],
HH [auth BA],
HHA [auth DA],
HI [auth BA],
HIA [auth DA],
HJ [auth BA],
HJA [auth DB],
HK [auth BA],
HL [auth BA],
HM [auth BA],
HN [auth BA],
HO [auth BA],
HP [auth BA],
HQ [auth BA],
HR [auth BA],
HS [auth BA],
HT [auth BA],
HU [auth CA],
HV [auth CA],
HX [auth DA],
HY [auth DA],
HZ [auth DA],
IAA [auth DA],
IBA [auth DA],
ICA [auth DA],
ID [auth AA],
IDA [auth DA],
IE [auth AA],
IEA [auth DA],
IF [auth BA],
IFA [auth DA],
IG [auth BA],
IGA [auth DA],
IH [auth BA],
IHA [auth DA],
II [auth BA],
IIA [auth DA],
IJ [auth BA],
IJA [auth DB],
IK [auth BA],
IL [auth BA],
IM [auth BA],
IN [auth BA],
IO [auth BA],
IP [auth BA],
IQ [auth BA],
IR [auth BA],
IS [auth BA],
IT [auth BA],
IU [auth CA],
IV [auth CA],
IW [auth D1],
IX [auth DA],
IY [auth DA],
IZ [auth DA],
JAA [auth DA],
JBA [auth DA],
JCA [auth DA],
JD [auth AA],
JDA [auth DA],
JE [auth AA],
JEA [auth DA],
JF [auth BA],
JFA [auth DA],
JG [auth BA],
JGA [auth DA],
JH [auth BA],
JHA [auth DA],
JI [auth BA],
JIA [auth DA],
JJ [auth BA],
JJA [auth DB],
JK [auth BA],
JL [auth BA],
JM [auth BA],
JN [auth BA],
JO [auth BA],
JP [auth BA],
JQ [auth BA],
JR [auth BA],
JS [auth BA],
JT [auth BA],
JU [auth CA],
JV [auth CA],
JW [auth D5],
JX [auth DA],
JY [auth DA],
JZ [auth DA],
KAA [auth DA],
KBA [auth DA],
KCA [auth DA],
KD [auth AA],
KDA [auth DA],
KE [auth AA],
KEA [auth DA],
KF [auth BA],
KFA [auth DA],
KG [auth BA],
KGA [auth DA],
KH [auth BA],
KHA [auth DA],
KI [auth BA],
KIA [auth DA],
KJ [auth BA],
KJA [auth DB],
KK [auth BA],
KL [auth BA],
KM [auth BA],
KN [auth BA],
KO [auth BA],
KP [auth BA],
KQ [auth BA],
KR [auth BA],
KS [auth BA],
KT [auth BA],
KU [auth CA],
KV [auth CA],
KW [auth D5],
KX [auth DA],
KY [auth DA],
KZ [auth DA],
LAA [auth DA],
LBA [auth DA],
LCA [auth DA],
LD [auth AA],
LDA [auth DA],
LE [auth AA],
LEA [auth DA],
LF [auth BA],
LFA [auth DA],
LG [auth BA],
LGA [auth DA],
LH [auth BA],
LHA [auth DA],
LI [auth BA],
LIA [auth DA],
LJ [auth BA],
LJA [auth DD],
LK [auth BA],
LL [auth BA],
LM [auth BA],
LN [auth BA],
LO [auth BA],
LP [auth BA],
LQ [auth BA],
LR [auth BA],
LS [auth BA],
LU [auth CA],
LV [auth CA],
LW [auth DA],
LX [auth DA],
LY [auth DA],
LZ [auth DA],
MAA [auth DA],
MBA [auth DA],
MCA [auth DA],
MD [auth AA],
MDA [auth DA],
ME [auth AA],
MEA [auth DA],
MF [auth BA],
MFA [auth DA],
MG [auth BA],
MGA [auth DA],
MH [auth BA],
MHA [auth DA],
MI [auth BA],
MIA [auth DA],
MJ [auth BA],
MJA [auth DE],
MK [auth BA],
ML [auth BA],
MM [auth BA],
MN [auth BA],
MO [auth BA],
MP [auth BA],
MQ [auth BA],
MR [auth BA],
MS [auth BA],
MU [auth CA],
MV [auth CA],
MW [auth DA],
MX [auth DA],
MY [auth DA],
MZ [auth DA],
NAA [auth DA],
NBA [auth DA],
NCA [auth DA],
ND [auth AA],
NDA [auth DA],
NE [auth AA],
NEA [auth DA],
NF [auth BA],
NFA [auth DA],
NG [auth BA],
NGA [auth DA],
NH [auth BA],
NHA [auth DA],
NI [auth BA],
NIA [auth DA],
NJ [auth BA],
NJA [auth DF],
NK [auth BA],
NL [auth BA],
NM [auth BA],
NN [auth BA],
NO [auth BA],
NP [auth BA],
NQ [auth BA],
NR [auth BA],
NS [auth BA],
NT [auth BB],
NU [auth CA],
NV [auth CA],
NW [auth DA],
NX [auth DA],
NY [auth DA],
NZ [auth DA],
OAA [auth DA],
OBA [auth DA],
OCA [auth DA],
OD [auth AA],
ODA [auth DA],
OE [auth AA],
OEA [auth DA],
OF [auth BA],
OFA [auth DA],
OG [auth BA],
OGA [auth DA],
OH [auth BA],
OHA [auth DA],
OI [auth BA],
OIA [auth DA],
OJ [auth BA],
OJA [auth DP],
OK [auth BA],
OL [auth BA],
OM [auth BA],
ON [auth BA],
OO [auth BA],
OP [auth BA],
OQ [auth BA],
OR [auth BA],
OS [auth BA],
OT [auth BB],
OU [auth CA],
OV [auth CA],
OW [auth DA],
OX [auth DA],
OY [auth DA],
OZ [auth DA],
PAA [auth DA],
PBA [auth DA],
PCA [auth DA],
PD [auth AA],
PDA [auth DA],
PE [auth AA],
PEA [auth DA],
PF [auth BA],
PFA [auth DA],
PG [auth BA],
PGA [auth DA],
PH [auth BA],
PHA [auth DA],
PI [auth BA],
PIA [auth DA],
PJ [auth BA],
PJA [auth DQ],
PK [auth BA],
PL [auth BA],
PM [auth BA],
PN [auth BA],
PO [auth BA],
PP [auth BA],
PQ [auth BA],
PR [auth BA],
PS [auth BA],
PT [auth BB],
PU [auth CA],
PV [auth CA],
PW [auth DA],
PX [auth DA],
PY [auth DA],
PZ [auth DA],
QAA [auth DA],
QBA [auth DA],
QCA [auth DA],
QD [auth AA],
QDA [auth DA],
QE [auth AA],
QEA [auth DA],
QF [auth BA],
QFA [auth DA],
QG [auth BA],
QGA [auth DA],
QH [auth BA],
QHA [auth DA],
QI [auth BA],
QIA [auth DA],
QJ [auth BA],
QJA [auth DR],
QK [auth BA],
QL [auth BA],
QM [auth BA],
QN [auth BA],
QO [auth BA],
QP [auth BA],
QQ [auth BA],
QR [auth BA],
QS [auth BA],
QT [auth BB],
QU [auth CA],
QV [auth CA],
QW [auth DA],
QX [auth DA],
QY [auth DA],
QZ [auth DA],
RAA [auth DA],
RBA [auth DA],
RCA [auth DA],
RD [auth AA],
RDA [auth DA],
RE [auth AA],
REA [auth DA],
RF [auth BA],
RFA [auth DA],
RG [auth BA],
RGA [auth DA],
RH [auth BA],
RHA [auth DA],
RI [auth BA],
RIA [auth DA],
RJ [auth BA],
RJA [auth DU],
RK [auth BA],
RL [auth BA],
RM [auth BA],
RN [auth BA],
RO [auth BA],
RP [auth BA],
RQ [auth BA],
RR [auth BA],
RS [auth BA],
RT [auth BB],
RU [auth CA],
RV [auth CA],
RW [auth DA],
RX [auth DA],
RY [auth DA],
RZ [auth DA],
SAA [auth DA],
SBA [auth DA],
SCA [auth DA],
SD [auth AA],
SDA [auth DA],
SE [auth AA],
SEA [auth DA],
SF [auth BA],
SFA [auth DA],
SG [auth BA],
SGA [auth DA],
SH [auth BA],
SHA [auth DA],
SI [auth BA],
SIA [auth DA],
SJ [auth BA],
SJA [auth DX],
SK [auth BA],
SL [auth BA],
SM [auth BA],
SN [auth BA],
SO [auth BA],
SP [auth BA],
SQ [auth BA],
SR [auth BA],
SS [auth BA],
ST [auth BB],
SU [auth CA],
SV [auth CA],
SW [auth DA],
SX [auth DA],
SY [auth DA],
SZ [auth DA],
TAA [auth DA],
TBA [auth DA],
TCA [auth DA],
TD [auth AA],
TDA [auth DA],
TE [auth AA],
TEA [auth DA],
TF [auth BA],
TFA [auth DA],
TG [auth BA],
TGA [auth DA],
TH [auth BA],
THA [auth DA],
TI [auth BA],
TIA [auth DA],
TJ [auth BA],
TK [auth BA],
TL [auth BA],
TM [auth BA],
TN [auth BA],
TO [auth BA],
TP [auth BA],
TQ [auth BA],
TR [auth BA],
TS [auth BA],
TT [auth BB],
TU [auth CA],
TV [auth CA],
TW [auth DA],
TX [auth DA],
TY [auth DA],
TZ [auth DA],
UAA [auth DA],
UBA [auth DA],
UCA [auth DA],
UD [auth AA],
UDA [auth DA],
UE [auth AA],
UEA [auth DA],
UF [auth BA],
UFA [auth DA],
UG [auth BA],
UGA [auth DA],
UH [auth BA],
UHA [auth DA],
UI [auth BA],
UIA [auth DA],
UJ [auth BA],
UK [auth BA],
UL [auth BA],
UM [auth BA],
UN [auth BA],
UO [auth BA],
UP [auth BA],
UQ [auth BA],
UR [auth BA],
US [auth BA],
UT [auth BD],
UU [auth CA],
UV [auth CA],
UW [auth DA],
UX [auth DA],
UY [auth DA],
UZ [auth DA],
VAA [auth DA],
VBA [auth DA],
VCA [auth DA],
VD [auth AA],
VDA [auth DA],
VE [auth AA],
VEA [auth DA],
VF [auth BA],
VFA [auth DA],
VG [auth BA],
VGA [auth DA],
VH [auth BA],
VHA [auth DA],
VI [auth BA],
VIA [auth DA],
VJ [auth BA],
VK [auth BA],
VL [auth BA],
VM [auth BA],
VN [auth BA],
VO [auth BA],
VP [auth BA],
VQ [auth BA],
VR [auth BA],
VS [auth BA],
VT [auth BE],
VU [auth CA],
VV [auth CA],
VW [auth DA],
VX [auth DA],
VY [auth DA],
VZ [auth DA],
WAA [auth DA],
WBA [auth DA],
WCA [auth DA],
WD [auth AA],
WDA [auth DA],
WE [auth AA],
WEA [auth DA],
WF [auth BA],
WFA [auth DA],
WG [auth BA],
WGA [auth DA],
WH [auth BA],
WHA [auth DA],
WI [auth BA],
WIA [auth DA],
WJ [auth BA],
WK [auth BA],
WL [auth BA],
WM [auth BA],
WN [auth BA],
WO [auth BA],
WP [auth BA],
WQ [auth BA],
WR [auth BA],
WS [auth BA],
WT [auth BF],
WU [auth CA],
WV [auth CA],
WW [auth DA],
WX [auth DA],
WY [auth DA],
WZ [auth DA],
XAA [auth DA],
XBA [auth DA],
XCA [auth DA],
XD [auth AA],
XDA [auth DA],
XE [auth AA],
XEA [auth DA],
XF [auth BA],
XFA [auth DA],
XG [auth BA],
XGA [auth DA],
XH [auth BA],
XHA [auth DA],
XI [auth BA],
XIA [auth DA],
XJ [auth BA],
XK [auth BA],
XL [auth BA],
XM [auth BA],
XN [auth BA],
XO [auth BA],
XP [auth BA],
XQ [auth BA],
XR [auth BA],
XS [auth BA],
XT [auth BP],
XU [auth CA],
XV [auth CA],
XW [auth DA],
XX [auth DA],
XY [auth DA],
XZ [auth DA],
YAA [auth DA],
YBA [auth DA],
YC [auth AA],
YCA [auth DA],
YD [auth AA],
YDA [auth DA],
YE [auth AA],
YEA [auth DA],
YF [auth BA],
YFA [auth DA],
YG [auth BA],
YGA [auth DA],
YH [auth BA],
YHA [auth DA],
YI [auth BA],
YIA [auth DA],
YJ [auth BA],
YK [auth BA],
YL [auth BA],
YM [auth BA],
YN [auth BA],
YO [auth BA],
YP [auth BA],
YQ [auth BA],
YR [auth BA],
YS [auth BA],
YT [auth BP],
YU [auth CA],
YV [auth CA],
YW [auth DA],
YX [auth DA],
YY [auth DA],
YZ [auth DA],
ZAA [auth DA],
ZBA [auth DA],
ZC [auth AA],
ZCA [auth DA],
ZD [auth AA],
ZDA [auth DA],
ZE [auth AA],
ZEA [auth DA],
ZF [auth BA],
ZFA [auth DA],
ZG [auth BA],
ZGA [auth DA],
ZH [auth BA],
ZHA [auth DA],
ZI [auth BA],
ZIA [auth DA],
ZJ [auth BA],
ZK [auth BA],
ZL [auth BA],
ZM [auth BA],
ZN [auth BA],
ZO [auth BA],
ZP [auth BA],
ZQ [auth BA],
ZR [auth BA],
ZS [auth BA],
ZT [auth BQ],
ZU [auth CA],
ZV [auth CA],
ZW [auth DA],
ZX [auth DA],
ZY [auth DA],
ZZ [auth DA]
MAGNESIUM ION
Mg
JLVVSXFLKOJNIY-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.00 Å
  • R-Value Free: 0.281 
  • R-Value Work: 0.244 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 210.18α = 90
b = 448.4β = 90
c = 621.05γ = 90
Software Package:
Software NamePurpose
CBASSdata collection
PHASERphasing
PHENIXrefinement
XDSdata reduction
XDSdata scaling

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2014-07-09
    Type: Initial release
  • Version 1.1: 2014-12-10
    Changes: Other