Structure of PDB 2otc Chain G Binding Site BS01

Receptor Information
>2otc Chain G (length=333) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGFYHKHFLKLLDFTPAELNSLLQLAAKLKADKKSGKEEAKLTGKNIALI
FEKDSTRTRCSFEVAAYDQGARVTYLGPSGSQIGHKESIKDTARVLGRMY
DGIQYRGYGQEIVETLAEYARVPVWNGLTNEFHPTQLLADLLTMQEHLPG
KAFNEMTLVYAGDARNNMGNSMLEAAALTGLDLRLVAPQACWPEAALVTE
CRALAQQNGGNITLTEDVAKGVEGADFIYTDVWVSMGEAKEKWAERIALL
REYQVNSKMMQLTGNPEVKFLHCLPAFHDDQTTLGKKMAEEFGLHGGMEV
TDEVFESAASIVFDQAENRMHTIKAVMVATLSK
Ligand information
Ligand IDPAO
InChIInChI=1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1
InChIKeyFCIHAQFHXJOLIF-YFKPBYRVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCCNC(=O)C[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)O)N)CNC(=O)CP(=O)(O)O
OpenEye OEToolkits 1.5.0C(CC(C(=O)O)N)CNC(=O)CP(=O)(O)O
CACTVS 3.341N[C@@H](CCCNC(=O)C[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(NCCCC(C(=O)O)N)CP(=O)(O)O
FormulaC7 H15 N2 O6 P
NameN-(PHOSPHONOACETYL)-L-ORNITHINE
ChEMBLCHEMBL1160567
DrugBankDB02011
ZINC
PDB chain2otc Chain G Residue 334 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2otc Substrate-induced conformational change in a trimeric ornithine transcarbamoylase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S55 T56 R57 T58 R106 H133 N167 D231 S235 M236 L274 R319
Binding residue
(residue number reindexed from 1)		S55 T56 R57 T58 R106 H133 N167 D231 S235 M236 L274 R319
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R57 T58 H85 R106 H133 Q136 D231 C273 R319
Catalytic site (residue number reindexed from 1) R57 T58 H85 R106 H133 Q136 D231 C273 R319
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:2otc, PDBe:2otc, PDBj:2otc
PDBsum2otc
PubMed9275160
UniProtP04391|OTC1_ECOLI Ornithine carbamoyltransferase subunit I (Gene Name=argI)

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