Structure of PDB 2ei1 Chain A Binding Site BS01

Receptor Information
>2ei1 Chain A (length=293) 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
VRQTDVAEAHKFYSLLGFRGDVEYRIPTAELSFMHCNARDHSIAFGAMPA
AKRLNHLMLEYTHMEDLGYTHQQFVKNEIDIALQLGIHANDKALTFYGAT
PSGWLIEPGWRGATAIDEAEYYVGDIFGHGVEATGYGLDVKLS
Ligand information
Ligand IDFE2
InChIInChI=1S/Fe/q+2
InChIKeyCWYNVVGOOAEACU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Fe+2]
CACTVS 3.341[Fe++]
FormulaFe
NameFE (II) ION
ChEMBL
DrugBankDB14510
ZINC
PDB chain2ei1 Chain A Residue 399 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ei1 Structural explanation for success and failure in the enzymatic ring-cleavage of 3,4 dihydroxybiphenyl and related PCB metabolites.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		H152 H215 E266
Binding residue
(residue number reindexed from 1)		H148 H206 E257
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:2ei1, PDBe:2ei1, PDBj:2ei1
PDBsum2ei1
PubMed
UniProtP0A108|NAHC_PSEU8 1,2-dihydroxynaphthalene dioxygenase (Gene Name=doxG)

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