Structure of PDB 3vsi Chain D Binding Site BS02

Receptor Information
>3vsi 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 ID4NC
InChIInChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
InChIKeyXJNPNXSISMKQEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1O)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c1cc(O)c(O)cc1
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])O)O
FormulaC6 H5 N O4
Name4-NITROCATECHOL
ChEMBLCHEMBL42423
DrugBankDB03407
ZINCZINC000034800312
PDB chain3vsi Chain D Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3vsi Structures of aminophenol dioxygenase in complex with intermediate, product and inhibitor
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H13 P15 H16 H62 F86 Y129 T192 H195 E251 T282
Binding residue
(residue number reindexed from 1)		H13 P15 H16 H62 F86 Y129 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3vsi, PDBe:3vsi, PDBj:3vsi
PDBsum3vsi
PubMed23275161
UniProtQ6J1Z6|AMNB_COMTE 2-aminophenol 1,6-dioxygenase subunit beta (Gene Name=cnbCb)

[Back to BioLiP]