Structure of PDB 2ehz Chain A Binding Site BS05

Receptor Information
>2ehz Chain A (length=299) Species: 69011 (Pseudomonas sp. C18) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAAVIELGYMGISVKDPDAWKSFATDMLGLQVLDEGEKDRFYLRMDYWHH
RIVVHHNGQDDLEYLGWRVAGKPEFEALGQKLIDAGYKIRICDKVEAQER
MVLGLMKTEDPGGNPTEIFWGPRIDMSNPFHPGRPLHGKFVTGDQGLGHC
IVRQTDVAEAHKFYSLLGFRGDVEYRIPLPNGMTAELSFMHCNARDHSIA
FGAMPAAKRLNHLMLEYTHMEDLGYTHQQFVKNEIDIALQLGIHANDKAL
TFYGATPSGWLIEPGWRGATAIDEAEYYVGDIFGHGVEATGYGLDVKLS
Ligand information
Ligand IDMCT
InChIInChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
InChIKeyZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)O)O
ACDLabs 10.04Oc1ccc(cc1O)C
CACTVS 3.341Cc1ccc(O)c(O)c1
FormulaC7 H8 O2
Name4-METHYLCATECHOL;
4-METHYL-1,2-BENZENEDIOL
ChEMBLCHEMBL158766
DrugBankDB04120
ZINCZINC000013512210
PDB chain2ehz Chain A Residue 1603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ehz Structural explanation for success and failure in the enzymatic ring-cleavage of 3,4 dihydroxybiphenyl and related PCB metabolites
Resolution1.35 Å
Binding residue
(original residue number in PDB)		H58 E102 R103
Binding residue
(residue number reindexed from 1)		H55 E99 R100
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:2ehz, PDBe:2ehz, PDBj:2ehz
PDBsum2ehz
PubMed
UniProtP0A108|NAHC_PSEU8 1,2-dihydroxynaphthalene dioxygenase (Gene Name=doxG)

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