1JDB

CARBAMOYL PHOSPHATE SYNTHETASE FROM ESCHERICHIA COLI


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.10 Å
  • R-Value Work: 0.179 

wwPDB Validation   3D Report Full Report


This is version 1.5 of the entry. See complete history


Literature

The structure of carbamoyl phosphate synthetase determined to 2.1 A resolution.

Thoden, J.B.Raushel, F.M.Benning, M.M.Rayment, I.Holden, H.M.

(1999) Acta Crystallogr D Biol Crystallogr 55: 8-24

  • DOI: https://doi.org/10.1107/S0907444998006234
  • Primary Citation of Related Structures:  
    1JDB

  • PubMed Abstract: 

    Carbamoyl phosphate synthetase catalyzes the formation of carbamoyl phosphate from one molecule of bicarbonate, two molecules of Mg2+ATP and one molecule of glutamine or ammonia depending upon the particular form of the enzyme under investigation. As isolated from Escherichia coli, the enzyme is an alpha,beta-heterodimer consisting of a small subunit that hydrolyzes glutamine and a large subunit that catalyzes the two required phosphorylation events. Here the three-dimensional structure of carbamoyl phosphate synthetase from E. coli refined to 2.1 A resolution with an R factor of 17.9% is described. The small subunit is distinctly bilobal with a catalytic triad (Cys269, His353 and Glu355) situated between the two structural domains. As observed in those enzymes belonging to the alpha/beta-hydrolase family, the active-site nucleophile, Cys269, is perched at the top of a tight turn. The large subunit consists of four structural units: the carboxyphosphate synthetic component, the oligomerization domain, the carbamoyl phosphate synthetic component and the allosteric domain. Both the carboxyphosphate and carbamoyl phosphate synthetic components bind Mn2+ADP. In the carboxyphosphate synthetic component, the two observed Mn2+ ions are both octahedrally coordinated by oxygen-containing ligands and are bridged by the carboxylate side chain of Glu299. Glu215 plays a key allosteric role by coordinating to the physiologically important potassium ion and hydrogen bonding to the ribose hydroxyl groups of ADP. In the carbamoyl phosphate synthetic component, the single observed Mn2+ ion is also octahedrally coordinated by oxygen-containing ligands and Glu761 plays a similar role to that of Glu215. The carboxyphosphate and carbamoyl phosphate synthetic components, while topologically equivalent, are structurally different, as would be expected in light of their separate biochemical functions.


  • Organizational Affiliation

    Institute for Enzyme Research, The Graduate School, and Department of Biochemistry, College of Agricultural and Life Sciences, University of Wisconsin-Madison, 1710 University Avenue, Madison, Wisconsin 53705, USA.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
CARBAMOYL PHOSPHATE SYNTHETASEA [auth B],
C [auth E],
E [auth H],
G [auth K]
1,073Escherichia coliMutation(s): 0 
EC: 6.3.5.5
UniProt
Find proteins for P00968 (Escherichia coli (strain K12))
Explore P00968 
Go to UniProtKB:  P00968
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP00968
Sequence Annotations
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  • Reference Sequence
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
CARBAMOYL PHOSPHATE SYNTHETASEB [auth C],
D [auth F],
F [auth I],
H [auth L]
382Escherichia coliMutation(s): 0 
EC: 6.3.5.5
UniProt
Find proteins for P0A6F1 (Escherichia coli (strain K12))
Explore P0A6F1 
Go to UniProtKB:  P0A6F1
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP0A6F1
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 8 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
ADP
Query on ADP

Download Ideal Coordinates CCD File 
CA [auth B]
DA [auth B]
DC [auth H]
EB [auth E]
EC [auth H]
CA [auth B],
DA [auth B],
DC [auth H],
EB [auth E],
EC [auth H],
FB [auth E],
FD [auth K],
GD [auth K]
ADENOSINE-5'-DIPHOSPHATE
C10 H15 N5 O10 P2
XTWYTFMLZFPYCI-KQYNXXCUSA-N
GLN
Query on GLN

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AA [auth B]
BA [auth B]
BC [auth H]
CB [auth E]
CC [auth H]
AA [auth B],
BA [auth B],
BC [auth H],
CB [auth E],
CC [auth H],
DB [auth E],
DD [auth K],
ED [auth K]
GLUTAMINE
C5 H10 N2 O3
ZDXPYRJPNDTMRX-VKHMYHEASA-N
ORN
Query on ORN

Download Ideal Coordinates CCD File 
EA [auth B],
FC [auth H],
GB [auth E],
HD [auth K]
L-ornithine
C5 H12 N2 O2
AHLPHDHHMVZTML-BYPYZUCNSA-N
NET
Query on NET

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FA [auth B],
GC [auth H],
HB [auth E],
ID [auth K]
TETRAETHYLAMMONIUM ION
C8 H20 N
CBXCPBUEXACCNR-UHFFFAOYSA-N
PO4
Query on PO4

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CD [auth K]
N [auth B]
NA [auth E]
OC [auth K]
PB [auth H]
CD [auth K],
N [auth B],
NA [auth E],
OC [auth K],
PB [auth H],
R [auth B],
RA [auth E],
SC [auth K],
TB [auth H]
PHOSPHATE ION
O4 P
NBIIXXVUZAFLBC-UHFFFAOYSA-K
MN
Query on MN

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I [auth B]
IA [auth E]
J [auth B]
JA [auth E]
JC [auth K]
I [auth B],
IA [auth E],
J [auth B],
JA [auth E],
JC [auth K],
KB [auth H],
KC [auth K],
LB [auth H],
O [auth B],
OA [auth E],
P [auth B],
PA [auth E],
PC [auth K],
QB [auth H],
QC [auth K],
RB [auth H]
MANGANESE (II) ION
Mn
WAEMQWOKJMHJLA-UHFFFAOYSA-N
K
Query on K

Download Ideal Coordinates CCD File 
GA [auth C]
HC [auth I]
IB [auth F]
JD [auth L]
K [auth B]
GA [auth C],
HC [auth I],
IB [auth F],
JD [auth L],
K [auth B],
KA [auth E],
L [auth B],
LA [auth E],
LC [auth K],
M [auth B],
MA [auth E],
MB [auth H],
MC [auth K],
NB [auth H],
NC [auth K],
OB [auth H],
Q [auth B],
QA [auth E],
RC [auth K],
S [auth B],
SA [auth E],
SB [auth H],
T [auth B],
TA [auth E],
TC [auth K],
UA [auth E],
UB [auth H],
UC [auth K],
VC [auth K]
POTASSIUM ION
K
NPYPAHLBTDXSSS-UHFFFAOYSA-N
CL
Query on CL

Download Ideal Coordinates CCD File 
AB [auth E]
AC [auth H]
AD [auth K]
BB [auth E]
BD [auth K]
AB [auth E],
AC [auth H],
AD [auth K],
BB [auth E],
BD [auth K],
HA [auth C],
IC [auth I],
JB [auth F],
KD [auth L],
U [auth B],
V [auth B],
VA [auth E],
VB [auth H],
W [auth B],
WA [auth E],
WB [auth H],
WC [auth K],
X [auth B],
XA [auth E],
XB [auth H],
XC [auth K],
Y [auth B],
YA [auth E],
YB [auth H],
YC [auth K],
Z [auth B],
ZA [auth E],
ZB [auth H],
ZC [auth K]
CHLORIDE ION
Cl
VEXZGXHMUGYJMC-UHFFFAOYSA-M
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.10 Å
  • R-Value Work: 0.179 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 143.8α = 90
b = 167.7β = 90
c = 323γ = 90
Software Package:
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
TNTrefinement

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 1998-06-17
    Type: Initial release
  • Version 1.1: 2008-03-03
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Derived calculations, Version format compliance
  • Version 1.3: 2019-11-20
    Changes: Advisory, Database references, Derived calculations
  • Version 1.4: 2024-02-07
    Changes: Data collection, Database references, Derived calculations
  • Version 1.5: 2024-04-03
    Changes: Refinement description