Structure of PDB 4wzc Chain A Binding Site BS03

Receptor Information
>4wzc 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
EAGSACLVIERQRPAGMLDGFEWYCDACGHLVHRVEVQLKSAVTDLPPLF
ESFYASEDKRRCPHCGQVHPGRAA
Ligand information
Ligand ID1UC
InChIInChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1+,5-4+
InChIKeyKACPVQQHDVBVFC-PMRVSPHWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(\C(O)=O)=C(/C=C/C=O)C(O)=O
OpenEye OEToolkits 1.7.6C(=CC(=C(C(=O)O)N)C(=O)O)C=O
CACTVS 3.385NC(C(O)=O)=C(C=CC=O)C(O)=O
ACDLabs 12.01O=C(O)C(=C(/C=C\C=O)C(=O)O)/N
OpenEye OEToolkits 1.7.6C(=C/C(=C(/C(=O)O)\N)/C(=O)O)C=O
FormulaC7 H7 N O5
Name(2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid
ChEMBL
DrugBank
ZINCZINC000100253045
PDB chain4wzc 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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PDB4wzc Probing Extradiol Dioxygenase Mechanism in NAD+ Biosynthesis by Viewing Reaction Cycle Intermediates
Resolution1.842 Å
Binding residue
(original residue number in PDB)		R47 H51 E57 H95 P97 R99 E110
Binding residue
(residue number reindexed from 1)		R47 H51 E57 H95 P97 R99 E110
Annotation score5
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:4wzc, PDBe:4wzc, PDBj:4wzc
PDBsum4wzc
PubMed
UniProtQ1LCS4|3HAO_CUPMC 3-hydroxyanthranilate 3,4-dioxygenase (Gene Name=nbaC)

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