Structure of PDB 1duv Chain I Binding Site BS01

Receptor Information
>1duv Chain I (length=333) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGFYHKHFLKLLDFTPAELNSLLQLAAKLKADKKSGKEEAKLTGKNIALI
FEKDSTRTRCSFEVAAYDQGARVTYLGPSGSQIGHKESIKDTARVLGRMY
DGIQYRGYGQEIVETLAEYASVPVWNGLTNEFHPTQLLADLLTMQEHLPG
KAFNEMTLVYAGDARNNMGNSMLEAAALTGLDLRLVAPQACWPEAALVTE
CRALAQQNGGNITLTEDVAKGVEGADFIYTDVWVSMGEAKEKWAERIALL
REYQVNSKMMQLTGNPEVKFLHCLPAFHDDQTTLGKKMAEEFGLHGGMEV
TDEVFESAASIVFDQAENRMHTIKAVMVATLSK
Ligand information
Ligand IDPSQ
InChIInChI=1S/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/t4-,16+/m0/s1
InChIKeyMDGVOXPIIICZEK-FOIQGAMDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(C(=O)O)N)CNP(=O)(N)NS(=O)(=O)O
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)O)N)CN[P@](=O)(N)NS(=O)(=O)O
CACTVS 3.341N[C@@H](CCCN[P@@](N)(=O)N[S](O)(=O)=O)C(O)=O
CACTVS 3.341N[CH](CCCN[P](N)(=O)N[S](O)(=O)=O)C(O)=O
ACDLabs 10.04O=P(NCCCC(C(=O)O)N)(NS(=O)(=O)O)N
FormulaC5 H15 N4 O6 P S
NameNDELTA-(N'-SULPHODIAMINOPHOSPHINYL)-L-ORNITHINE
ChEMBL
DrugBankDB02965
ZINC
PDB chain1duv Chain I Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1duv Mechanism of inactivation of ornithine transcarbamoylase by Ndelta -(N'-Sulfodiaminophosphinyl)-L-ornithine, a true transition state analogue? Crystal structure and implications for catalytic mechanism.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S55 T56 R57 T58 R106 L128 H133 Q136 N167 D231 S235 M236 C273 L274 R319
Binding residue
(residue number reindexed from 1)		S55 T56 R57 T58 R106 L128 H133 Q136 N167 D231 S235 M236 C273 L274 R319
Annotation score2
Binding affinityMOAD: Kd=1.6pM
PDBbind-CN: -logKd/Ki=11.80,Kd=1.6pM
Enzymatic activity
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
GO:0046872 metal ion binding
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:1duv, PDBe:1duv, PDBj:1duv
PDBsum1duv
PubMed10747936
UniProtP04391|OTC1_ECOLI Ornithine carbamoyltransferase subunit I (Gene Name=argI)

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