Structure of PDB 4jqo Chain B Binding Site BS01

Receptor Information
>4jqo Chain B (length=340) Species: 216895 (Vibrio vulnificus CMCP6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQSNAMAFNLRNRNFLKLLDFSTKEIQFLIDLSADLKKAKYAGTEQKKL
LGKNIALIFEKASTRTRCAFEVAAFDQGAQVTYIGPSGSQIGDKESMKDT
ARVLGRMYDGIQYRGFGQAIVEELGAFAGVPVWNGLTDEFHPTQILADFL
TMLEHSQGKALADIQFAYLGDARNNVGNSLMVGAAKMGMDIRLVGPQAYW
PDEELVAACQAIAKQTGGKITLTENVAEGVQGCDFLYTDVWVSMGESPEA
WDERVALMKPYQVNMNVLKQTGNPNVKFMHCLPAFHNDETTIGKQVADKF
GMKGLEVTEEVFESEHSIVFDEAENRMHTIKAVMVATLGS
Ligand information
Ligand IDCIR
InChIInChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
InChIKeyRHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C[C@@H](C(=O)O)N)CNC(=O)N
ACDLabs 12.01O=C(O)C(N)CCCNC(=O)N
CACTVS 3.370N[C@@H](CCCNC(N)=O)C(O)=O
OpenEye OEToolkits 1.7.0C(CC(C(=O)O)N)CNC(=O)N
CACTVS 3.370N[CH](CCCNC(N)=O)C(O)=O
FormulaC6 H13 N3 O3
NameCITRULLINE
ChEMBLCHEMBL444814
DrugBankDB00155
ZINCZINC000001532614
PDB chain4jqo Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jqo Crystal structures and kinetic properties of anabolic ornithine carbamoyltransferase from human pathogens Vibrio vulnificus and Bacillus anthracis
Resolution2.082 Å
Binding residue
(original residue number in PDB)		H135 Q138 N169 D233 S237 M238 L276 R320
Binding residue
(residue number reindexed from 1)		H141 Q144 N175 D239 S243 M244 L282 R326
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R59 T60 D87 R108 H135 Q138 D233 C275 R320
Catalytic site (residue number reindexed from 1) R65 T66 D93 R114 H141 Q144 D239 C281 R326
Enzyme Commision number 2.1.3.3: ornithine carbamoyltransferase.
Gene Ontology
Molecular Function
GO:0004585 ornithine carbamoyltransferase activity
GO:0016597 amino acid binding
GO:0016740 transferase activity
GO:0016743 carboxyl- or carbamoyltransferase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0006526 L-arginine biosynthetic process
GO:0006591 ornithine metabolic process
GO:0019240 citrulline biosynthetic process
GO:0042450 arginine biosynthetic process via ornithine
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4jqo, PDBe:4jqo, PDBj:4jqo
PDBsum4jqo
PubMed
UniProtQ8DCF5|OTC_VIBVU Ornithine carbamoyltransferase (Gene Name=argF)

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