Structure of PDB 1yfw Chain A Binding Site BS04

Receptor Information
>1yfw Chain A (length=174) Species: 119219 (Cupriavidus metallidurans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTYGAPFNFPRWIDEHAHLLKPPVGNRQVWQDSDFIVTVVGGPNHRTDY
HDDPLEEFFYQLRGNAYLNLWVDGRRERADLKEGDIFLLPPHVRHSPQRP
EAGSACLVIERQRPAGMLDGFEWYCDACGHLVHRVEVQLKSIVTDLPPLF
ESFYASEDKRRCPHCGQVHPGRAA
Ligand information
Ligand ID4AA
InChIInChI=1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)
InChIKeyVWEPFJPQZFIOAU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1c(O)c(Cl)ccc1C(O)=O
ACDLabs 10.04Clc1ccc(c(N)c1O)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1C(=O)O)N)O)Cl
FormulaC7 H6 Cl N O3
Name4-CHLORO-3-HYDROXYANTHRANILIC ACID;
2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID
ChEMBLCHEMBL1230244
DrugBankDB04598
ZINCZINC000006091734
PDB chain1yfw Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1yfw Structural Studies on 3-Hydroxyanthranilate-3,4-dioxygenase: The Catalytic Mechanism of a Complex Oxidation Involved in NAD Biosynthesis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V25 H51 E57 F59 P97 R99 E110 I142 L146
Binding residue
(residue number reindexed from 1)		V25 H51 E57 F59 P97 R99 E110 I142 L146
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1yfw, PDBe:1yfw, PDBj:1yfw
PDBsum1yfw
PubMed15909978
UniProtQ1LCS4|3HAO_CUPMC 3-hydroxyanthranilate 3,4-dioxygenase (Gene Name=nbaC)

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