Structure of PDB 1lgt Chain A Binding Site BS03

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 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1lgt Identification and analysis of a bottleneck in PCB biodegradation
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H146 V148 M175 F187 H195 F202 H210 H241 N243 Y250 E260
Binding residue
(residue number reindexed from 1)		H145 V147 M174 F186 H194 F201 H209 H240 N242 Y249 E259
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

View graph for
Molecular Function
View graph for
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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