Structure of PDB 6via Chain A Binding Site BS03

Receptor Information
>6via Chain A (length=176) Species: 266264 (Cupriavidus metallidurans CH34) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RHMLTYGAPFNFPRWIDEHAHLLKPPVGNRQVWQDSDFIVTVVGGPNHRT
DYHDDPLEEFFYQLRGNAYLNLWVDGRRERADLKEGDIFLLPPHVRHSPQ
RPEAGSACLVIERQRPAGMLDGFEWYCDACGHLVHRVEVQLKSIVTDLPP
LFESFYASEDKRRCPHCGQVHPGRAA
Ligand information
Ligand IDEAY
InChIInChI=1S/C7H7NO4/c8-5-4(6(9)10)2-1-3-12-7(5)11/h1-3,7-8,11H,(H,9,10)/b8-5+/t7-/m1/s1
InChIKeyUYPQDLOIVBUHNZ-KBUNYLKBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C\1/[C@@H](OC=CC=C1C(=O)O)O
CACTVS 3.385O[CH]1OC=CC=C(C(O)=O)C1=N
CACTVS 3.385O[C@@H]1OC=CC=C(C(O)=O)C1=N
ACDLabs 12.01[N@H]=C1C(C(O)=O)=CC=COC1O
OpenEye OEToolkits 2.0.6C1=COC(C(=N)C(=C1)C(=O)O)O
FormulaC7 H7 N O4
Name(2R,3E)-2-hydroxy-3-imino-2,3-dihydrooxepine-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6via Chain A Residue 206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6via Observing 3-hydroxyanthranilate-3,4-dioxygenase in action through a crystalline lens.
Resolution1.591 Å
Binding residue
(original residue number in PDB)		V41 H51 E57 F59 P97 R99 E110
Binding residue
(residue number reindexed from 1)		V43 H53 E59 F61 P99 R101 E112
Annotation score1
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:6via, PDBe:6via, PDBj:6via
PDBsum6via
PubMed32732435
UniProtQ1LCS4|3HAO_CUPMC 3-hydroxyanthranilate 3,4-dioxygenase (Gene Name=nbaC)

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