3M49

Crystal Structure of Transketolase Complexed with Thiamine Diphosphate from Bacillus anthracis


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å
  • R-Value Free: 0.172 
  • R-Value Work: 0.137 
  • R-Value Observed: 0.139 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 2.0 of the entry. See complete history


Literature

Crystal Structure of Transketolase Complexed with Thiamine Diphosphate from Bacillus anthracis

Maltseva, N.Kim, Y.Kwon, K.Anderson, W.F.Joachimiak, A.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Transketolase
A, B
690Bacillus anthracis str. 'Ames AncestorMutation(s): 0 
Gene Names: BAS3470BA_3744GBAA3744GBAA_3744tkt-2tkt2
EC: 2.2.1.1
UniProt
Find proteins for A0A6L7H165 (Bacillus anthracis)
Explore A0A6L7H165 
Go to UniProtKB:  A0A6L7H165
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA0A6L7H165
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 10 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
TPP
Query on TPP

Download Ideal Coordinates CCD File 
AA [auth B],
C [auth A]
THIAMINE DIPHOSPHATE
C12 H19 N4 O7 P2 S
AYEKOFBPNLCAJY-UHFFFAOYSA-O
BTB
Query on BTB

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CA [auth B]2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
C8 H19 N O5
OWMVSZAMULFTJU-UHFFFAOYSA-N
PG5
Query on PG5

Download Ideal Coordinates CCD File 
N [auth A]1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE
C8 H18 O4
YFNKIDBQEZZDLK-UHFFFAOYSA-N
TRS
Query on TRS

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P [auth A]2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
C4 H12 N O3
LENZDBCJOHFCAS-UHFFFAOYSA-O
PEG
Query on PEG

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O [auth A],
S [auth A]
DI(HYDROXYETHYL)ETHER
C4 H10 O3
MTHSVFCYNBDYFN-UHFFFAOYSA-N
SO4
Query on SO4

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BA [auth B]
D [auth A]
H [auth A]
HA [auth B]
I [auth A]
BA [auth B],
D [auth A],
H [auth A],
HA [auth B],
I [auth A],
J [auth A],
K [auth A],
NA [auth B],
X [auth A]
SULFATE ION
O4 S
QAOWNCQODCNURD-UHFFFAOYSA-L
GOL
Query on GOL

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EA [auth B]
F [auth A]
G [auth A]
JA [auth B]
LA [auth B]
EA [auth B],
F [auth A],
G [auth A],
JA [auth B],
LA [auth B],
U [auth A],
V [auth A],
Z [auth A]
GLYCEROL
C3 H8 O3
PEDCQBHIVMGVHV-UHFFFAOYSA-N
ACY
Query on ACY

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M [auth A]ACETIC ACID
C2 H4 O2
QTBSBXVTEAMEQO-UHFFFAOYSA-N
FMT
Query on FMT

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DA [auth B]
E [auth A]
FA [auth B]
GA [auth B]
IA [auth B]
DA [auth B],
E [auth A],
FA [auth B],
GA [auth B],
IA [auth B],
KA [auth B],
L [auth A],
MA [auth B],
Q [auth A],
T [auth A],
W [auth A],
Y [auth A]
FORMIC ACID
C H2 O2
BDAGIHXWWSANSR-UHFFFAOYSA-N
MG
Query on MG

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R [auth A]MAGNESIUM ION
Mg
JLVVSXFLKOJNIY-UHFFFAOYSA-N
Modified Residues  1 Unique
IDChains TypeFormula2D DiagramParent
MSE
Query on MSE
A, B
L-PEPTIDE LINKINGC5 H11 N O2 SeMET
Experimental Data & Validation

Experimental Data

Unit Cell:
Length ( Å )Angle ( ˚ )
a = 83.333α = 90
b = 132.087β = 90
c = 137.319γ = 90
Software Package:
Software NamePurpose
SBC-Collectdata collection
HKL-3000data collection
HKL-3000phasing
SHELXmodel building
MLPHAREphasing
DMmodel building
SOLVEphasing
RESOLVEmodel building
PHENIXrefinement
HKL-3000data reduction
HKL-3000data scaling
SHELXphasing
DMphasing
RESOLVEphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2010-04-07
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 1.2: 2017-11-08
    Changes: Refinement description
  • Version 2.0: 2021-08-04
    Changes: Advisory, Atomic model, Data collection, Database references, Derived calculations, Non-polymer description, Structure summary