Structure of PDB 6bvq Chain A Binding Site BS03

Receptor Information
>6bvq Chain A (length=170) Species: 119219 (Cupriavidus metallidurans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTYGAPFNFPRWIDEHAHLLKPPVGARQVWQDSDFIVTVVGGPNHRTDYH
DDPLEEFFYQLRGNAYLNLWVDGRRERADLKEGDIFLLPPHVRHSPQRPE
AGSACLVIERQRPAGMLDGFEWYCDACGHLVHRVEVQLKSIVTDLPPLFE
SFYASEDKRRCPHCGQVHPG
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 chain6bvq 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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PDB6bvq Adapting to oxygen: 3-Hydroxyanthrinilate 3,4-dioxygenase employs loop dynamics to accommodate two substrates with disparate polarities.
Resolution2.084 Å
Binding residue
(original residue number in PDB)		V41 E57 F59 P97 R99 E110 I142
Binding residue
(residue number reindexed from 1)		V40 E56 F58 P96 R98 E109 I141
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:6bvq, PDBe:6bvq, PDBj:6bvq
PDBsum6bvq
PubMed29784877
UniProtQ1LCS4|3HAO_CUPMC 3-hydroxyanthranilate 3,4-dioxygenase (Gene Name=nbaC)

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