Structure of PDB 1kw8 Chain B Binding Site BS03

Receptor Information
>1kw8 Chain B (length=288) Species: 307 (Pseudomonas sp. KKS102) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIERLGYLGFAVKDVPAWDHFLTKSVGLMAAGSAGDAALYRADQRAWRIA
VQPGELDDLAYAGLEVDDAAALERMADKLRQAGVAFTRGDEALMQQRKVM
GLLCLQDPFGLPLEIYYGPAEIFHEPFLPSAPVSGFVTGDQGIGHFVRCV
PDTAKAMAFYTEVLGFVLSDIIDIQMGPETSVPAHFLHCNGRHHTIALAA
FPIPKRIHHFMLQANTIDDVGYAFDRLDAAGRITSLLGRHTNDQTLSFYA
DTPSPMIEVEFGWGPRTVDSSWTVARHSRTAMWGHKSV
Ligand information
Ligand IDBPY
InChIInChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H
InChIKeyYKOQAAJBYBTSBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cccc(c2ccccc2)c1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2O)O
ACDLabs 10.04Oc2c(c1ccccc1)cccc2O
FormulaC12 H10 O2
NameBIPHENYL-2,3-DIOL
ChEMBL
DrugBankDB02923
ZINCZINC000000901387
PDB chain1kw8 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kw8 Crystal Structures of the Reaction Intermediate and its Homologue of an Extradiol-cleaving Catecholic Dioxygenase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H145 F186 H194 F201 H208 H209 H240 N242 Y249 E260 T280
Binding residue
(residue number reindexed from 1)		H145 F186 H194 F201 H208 H209 H240 N242 Y249 E260 T280
Annotation score5
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:1kw8, PDBe:1kw8, PDBj:1kw8
PDBsum1kw8
PubMed12206778
UniProtP17297|BPHC_PSES1 Biphenyl-2,3-diol 1,2-dioxygenase (Gene Name=bphC)

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