Structure of PDB 3m4n Chain A Binding Site BS01

Receptor Information
>3m4n Chain A (length=332) Species: 340 (Xanthomonas campestris pv. campestris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKHFLNTQDWSRAELDALLTQAALFKRNKLGSELKGKSIALVFFNPSMRT
RTSFELGAFQLGGHAVVLQPGKDAWPIEFNLGTVMDGDTEEHIAEVARVL
GRYVDLIGVRAFPKFVDWSKDREDQVLKSFAKYSPVPVINMETITHPCQE
LAHALALQEHFGTPDLRGKKYVLTWTYHPKPLNTAVANSALTIATRMGMD
VTLLCPTPDYILDERYMDWAAQNVAESGGSLQVSHDIDSAYAGADVVYAK
SWGALPFFGNWEPEKPIRDQYQHFIVDERKMALTNNGVFSHCLPLRRNVA
ATDAVMDSPNCIAIDEAENRLHVQKAIMAALV
Ligand information
Ligand IDPA9
InChIInChI=1S/C9H17N2O7P/c1-6(12)11-7(9(14)15)3-2-4-10-8(13)5-19(16,17)18/h7H,2-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)(H2,16,17,18)/t7-/m0/s1
InChIKeyKUGZSRGMHASJIM-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC(CCCNC(=O)CP(=O)(O)O)C(=O)O
ACDLabs 10.04O=C(NCCCC(C(=O)O)NC(=O)C)CP(=O)(O)O
CACTVS 3.341CC(=O)N[CH](CCCNC(=O)C[P](O)(O)=O)C(O)=O
CACTVS 3.341CC(=O)N[C@@H](CCCNC(=O)C[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O
FormulaC9 H17 N2 O7 P
NameN~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine
ChEMBL
DrugBank
ZINCZINC000058638599
PDB chain3m4n Chain A Residue 345 [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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PDB3m4n Reversible post-translational carboxylation modulates the enzymatic activity of N-acetyl-L-ornithine transcarbamylase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S49 M50 R51 T52 R112 E144 H148 K252 L295
Binding residue
(residue number reindexed from 1)		S47 M48 R49 T50 R110 E142 H146 K250 L293
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R112 H148 Q151 K252 C294 R322
Catalytic site (residue number reindexed from 1) R110 H146 Q149 K250 C292 R320
Enzyme Commision number 2.1.3.9: N-acetylornithine 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:0043857 N-acetylornithine carbamoyltransferase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0006526 L-arginine biosynthetic 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:3m4n, PDBe:3m4n, PDBj:3m4n
PDBsum3m4n
PubMed20695527
UniProtQ8P8J2|AOTC_XANCP N-acetylornithine carbamoyltransferase (Gene Name=argF')

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