Structure of PDB 3vsj Chain D Binding Site BS02

Receptor Information
>3vsj Chain D (length=299) Species: 543891 (Comamonas testosteroni CNB-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQGEIIAGFLAPHPPHLVYGENPPQNEPRSQGGWEVLRWAYERARERLDA
MKPDVLLVHSPHWITSVGHHFLGVPELSGKSVDPIFPNVFRYDFSLNVDV
ELAEACAEEGRKAGLVTKMMRNPKFRVDYGTITTLHLIRPQWDIPVVGIS
ANNSPYYLNTKEGMSEMDVLGKATREAIRKTGRKAVLLASNTLSHWHFHE
EPTIPEDMSKEYPATMAGYQWDIRMIELMRQGKTSEVFKLLPQFIDEAFA
EVKSGAFTWMHAAMQYPELAAELFGYGTVIGTGNAVMEWDLRKAGLSML
Ligand information
Ligand ID2X7
InChIInChI=1S/C6H5NO2/c7-5-3-1-2-4-9-6(5)8/h1-4,7H/b7-5+
InChIKeyHQPIXVSGYRVKOL-FNORWQNLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N=C1C=CC=COC1=O
OpenEye OEToolkits 1.7.6C1=CC(=N)C(=O)OC=C1
OpenEye OEToolkits 1.7.6[H]/N=C/1\C=CC=COC1=O
ACDLabs 12.01O=C1OC=CC=CC1=[N@H]
FormulaC6 H5 N O2
Name(3E)-3-iminooxepin-2(3H)-one;
(4Z,6Z)-3-iminooxepin-2(3H)-one
ChEMBL
DrugBank
ZINC
PDB chain3vsj Chain D Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vsj Structures of aminophenol dioxygenase in complex with intermediate, product and inhibitor
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H13 P15 T192 H195 E251 T282
Binding residue
(residue number reindexed from 1)		H13 P15 T192 H195 E251 T282
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.74: 2-aminophenol 1,6-dioxygenase.
1.13.11.76: 2-amino-5-chlorophenol 1,6-dioxygenase.
Gene Ontology
Molecular Function
GO:0008198 ferrous iron binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3vsj, PDBe:3vsj, PDBj:3vsj
PDBsum3vsj
PubMed23275161
UniProtQ6J1Z6|AMNB_COMTE 2-aminophenol 1,6-dioxygenase subunit beta (Gene Name=cnbCb)

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