Structure of PDB 1lgt Chain A Binding Site BS04

Receptor Information
>1lgt Chain A (length=287) 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
STPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSV
Ligand information
Ligand IDBP3
InChIInChI=1S/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H
InChIKeySNGROCQMAKYWRE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc2ccccc2c1c(O)c(O)ccc1
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2cccc(c2O)O)Cl
CACTVS 3.341Oc1cccc(c1O)c2ccccc2Cl
FormulaC12 H9 Cl O2
Name2'-CHLORO-BIPHENYL-2,3-DIOL
ChEMBL
DrugBankDB01925
ZINC
PDB chain1lgt Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lgt Identification and analysis of a bottleneck in PCB biodegradation
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L204 P205 K206 G256 E258
Binding residue
(residue number reindexed from 1)		L203 P204 K205 G255 E257
Annotation score2
Binding affinityMOAD: Kd=0.8uM
PDBbind-CN: -logKd/Ki=6.10,Kd=0.8uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1lgt, PDBe:1lgt, PDBj:1lgt
PDBsum1lgt
PubMed12415290
UniProtP47228|BPHC_PARXL Biphenyl-2,3-diol 1,2-dioxygenase (Gene Name=bphC)

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