Structure of PDB 2ei3 Chain A Binding Site BS04

Receptor Information
>2ei3 Chain A (length=298) Species: 69011 (Pseudomonas sp. C18) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAVIELGYMGISVKDPDAWKSFATDMLGLQVLDEGEKDRFYLRMDYWHHR
IVVHHNGQDDLEYLGWRVAGKPEFEALGQKLIDAGYKIRICDKVEAQERM
VLGLMKTEDPGGNPTEIFWGPRIDMSNPFHPGRPLHGKFVTGDQGLGHCI
VRQTDVAEAHKFYSLLGFRGDVEYRIPLPNGMTAELSFMHCNARDHSIAF
GAMPAAKRLNHLMLEYTHMEDLGYTHQQFVKNEIDIALQLGIHANDKALT
FYGATPSGWLIEPGWRGATAIDEAEYYVGDIFGHGVEATGYGLDVKLS
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 chain2ei3 Chain A Residue 352 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ei3 Structural explanation for success and failure in the enzymatic ring-cleavage of 3,4 dihydroxybiphenyl and related PCB metabolites
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A22 F26 M30 I238 T259 P260
Binding residue
(residue number reindexed from 1)		A18 F22 M26 I234 T255 P256
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.56: 1,2-dihydroxynaphthalene dioxygenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008198 ferrous iron binding
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0018554 1,2-dihydroxynaphthalene dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process
GO:1901170 naphthalene catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2ei3, PDBe:2ei3, PDBj:2ei3
PDBsum2ei3
PubMed
UniProtP0A108|NAHC_PSEU8 1,2-dihydroxynaphthalene dioxygenase (Gene Name=doxG)

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