Structure of PDB 1knd Chain A Binding Site BS03

Receptor Information
>1knd Chain A (length=288) Species: 266265 (Paraburkholderia xenovorans LB400) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIA
VQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVT
GLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCV
PDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAA
FPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYA
STPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVR
Ligand information
Ligand IDCAQ
InChIInChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
InChIKeyYCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)O)O
ACDLabs 10.04
CACTVS 3.341		Oc1ccccc1O
FormulaC6 H6 O2
NameCATECHOL;
1,2-DIHYDROXYBENZENE
ChEMBLCHEMBL280998
DrugBankDB02232
ZINCZINC000013512214
PDB chain1knd Chain A Residue 301 [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]
PDB1knd Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H146 F187 H195 H210 H241 N243 Y250 E260
Binding residue
(residue number reindexed from 1)		H145 F186 H194 H209 H240 N242 Y249 E259
Annotation score2
Enzymatic activity
Enzyme Commision number 1.13.11.39: biphenyl-2,3-diol 1,2-dioxygenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005506 iron ion binding
GO:0008198 ferrous iron binding
GO:0018583 biphenyl-2,3-diol 1,2-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0042178 xenobiotic catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1knd, PDBe:1knd, PDBj:1knd
PDBsum1knd
PubMed9857017
UniProtP47228|BPHC_PARXL Biphenyl-2,3-diol 1,2-dioxygenase (Gene Name=bphC)

[Back to BioLiP]