Structure of PDB 2ehz Chain A Binding Site BS02

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 1600 [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)		H152 Y178 F192 H200 H215 H247 N249 Y256
Binding residue
(residue number reindexed from 1)		H149 Y175 F189 H197 H212 H244 N246 Y253
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

View graph for
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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