Structure of PDB 4ekn Chain B Binding Site BS01

Receptor Information
>4ekn Chain B (length=304) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKHLISMKDIGKEEILEILDEARKMEELLNTKRPLKLLEGKILATVFYEP
STRTRLSFETAMKRLGGEVITMTDLKSSSVAKGESLIDTIRVISGYADII
VLRHPSEGAARLASEYSQVPIINAGDGSNQHPTQTLLDLYTIMREIGRID
GIKIAFVGDLKYGRTVHSLVYALSLFENVEMYFVSPKELRLPKDIIEDLK
AKNIKFYEKESLDDLDDDIDVLYVTRIQKERFPDPNEYEKVKGSYKIKRE
YVEGKKFIIMHPLPRVDEIDYDVDDLPQAKYFKQSFYGIPVRMAILKKLI
EDNE
Ligand information
Ligand IDSO4
InChIInChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
InChIKeyQAOWNCQODCNURD-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[O-]S(=O)(=O)[O-]
CACTVS 3.341[O-][S]([O-])(=O)=O
ACDLabs 10.04[O-]S([O-])(=O)=O
FormulaO4 S
NameSULFATE ION
ChEMBL
DrugBankDB14546
ZINC
PDB chain4ekn Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ekn Structure of the catalytic chain of Methanococcus jannaschii aspartate transcarbamoylase in a hexagonal crystal form: insights into the path of carbamoyl phosphate to the active site of the enzyme.
Resolution2.4996 Å
Binding residue
(original residue number in PDB)		G163 R164 T165 R226
Binding residue
(residue number reindexed from 1)		G163 R164 T165 R226
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T225 P262 G288
Catalytic site (residue number reindexed from 1) T225 P262 G288
Enzyme Commision number 2.1.3.2: aspartate carbamoyltransferase.
Gene Ontology
Molecular Function
GO:0004070 aspartate carbamoyltransferase activity
GO:0004088 carbamoyl-phosphate synthase (glutamine-hydrolyzing) activity
GO:0016597 amino acid binding
GO:0016740 transferase activity
GO:0016743 carboxyl- or carbamoyltransferase activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006520 amino acid metabolic process
GO:0006541 glutamine metabolic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ekn, PDBe:4ekn, PDBj:4ekn
PDBsum4ekn
PubMed22691781
UniProtQ58976|PYRB_METJA Aspartate carbamoyltransferase catalytic subunit (Gene Name=pyrB)

[Back to BioLiP]