Structure of PDB 4i3p Chain A Binding Site BS03

Receptor Information
>4i3p Chain A (length=174) Species: 266264 (Cupriavidus metallidurans CH34) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTYGAPFNFPRWIDEHAHLLKPPVGNRQVWQDSDFIVTVVGGPNHRTDY
HDDPLEEFFYQLRGNAYLNLWVDGRRERADLKEGDIFLLPPHVRHSPQRP
EAGSACLVIERQRPAGMLDGFEWYCDACGHLVHRVEVQLKSIVTDLPPLF
ESFYASEDKRRCPHCGQVHPGRAA
Ligand information
Ligand ID1CW
InChIInChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11)
InChIKeyIQGMRVWUTCYCST-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)N)O)C(=O)O
CACTVS 3.370Nc1cccc(C(O)=O)c1O
ACDLabs 12.01O=C(O)c1cccc(N)c1O
FormulaC7 H7 N O3
Name3-amino-2-hydroxybenzoic acid
ChEMBLCHEMBL1650630
DrugBank
ZINCZINC000000088619
PDB chain4i3p Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i3p 1.96 angstrom x-ray crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase bound with 3-aminosalicylic acid from cupraavidus metallidurans
Resolution1.961 Å
Binding residue
(original residue number in PDB)		R47 E57 P97 R99 V108 E110
Binding residue
(residue number reindexed from 1)		R47 E57 P97 R99 V108 E110
Annotation score2
Enzymatic activity
Enzyme Commision number 1.13.11.6: 3-hydroxyanthranilate 3,4-dioxygenase.
Gene Ontology
Molecular Function
GO:0000334 3-hydroxyanthranilate 3,4-dioxygenase activity
GO:0005506 iron ion binding
GO:0008198 ferrous iron binding
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0006569 tryptophan catabolic process
GO:0009435 NAD biosynthetic process
GO:0019363 pyridine nucleotide biosynthetic process
GO:0019805 quinolinate biosynthetic process
GO:0034354 'de novo' NAD biosynthetic process from tryptophan
GO:0043420 anthranilate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4i3p, PDBe:4i3p, PDBj:4i3p
PDBsum4i3p
PubMed
UniProtQ1LCS4|3HAO_CUPMC 3-hydroxyanthranilate 3,4-dioxygenase (Gene Name=nbaC)

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