Structure of PDB 4nf2 Chain A Binding Site BS02

Receptor Information
>4nf2 Chain A (length=307) Species: 261594 (Bacillus anthracis str. 'Ames Ancestor') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVPKLNTKDLLTLEELTQEEIISLIEFAIYLKKNKQEPLLQGKILGLIFD
KHSTRTRVSFEAGMVQLGGHGMFLNGKEMQMQRGETVSDTAKVLSHYIDG
IMIRTFSHADVEELAKESSIPVINGLTDDHHPCQALADLMTIYEETNTFK
GIKLAYVGDGNNVCHSLLLASAKVGMHMTVATPVGYRPNEEIVKKALAIA
KETGAEIEILHNPELAVNEADFIYTDVWMSMGQEGEEEKYTLFQPYQINK
ELVKHAKQTYHFLHCLPAHREEEVTGEIIDGPQSIVFEQAGNRLHAQKAL
LVSLFKN
Ligand information
Ligand IDNVA
InChIInChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeySNDPXSYFESPGGJ-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCC[CH](N)C(O)=O
CACTVS 3.341CCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CCC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CCC
OpenEye OEToolkits 1.5.0CCCC(C(=O)O)N
FormulaC5 H11 N O2
NameNORVALINE
ChEMBLCHEMBL55612
DrugBankDB04185
ZINCZINC000000391821
PDB chain4nf2 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nf2 Crystal structures and kinetic properties of anabolic ornithine carbamoyltransferase from human pathogens Vibrio vulnificus and Bacillus anthracis
Resolution1.74 Å
Binding residue
(original residue number in PDB)		L130 N166 D230 S234 M235
Binding residue
(residue number reindexed from 1)		L126 N162 D226 S230 M231
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R59 T60 R87 R108 H135 Q138 D230 C269 R297
Catalytic site (residue number reindexed from 1) R55 T56 R83 R104 H131 Q134 D226 C265 R293
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:4nf2, PDBe:4nf2, PDBj:4nf2
PDBsum4nf2
PubMed
UniProtQ81M99|OTC_BACAN Ornithine carbamoyltransferase (Gene Name=argF)

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