Structure of PDB 2wl9 Chain B Binding Site BS02

Receptor Information
>2wl9 Chain B (length=293) Species: 186196 (Rhodococcus sp. DK17) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKVTELGYLGLSVSNLDAWRDYAAGIMGMQVVDDGEDDRIYLRMDRWHHR
IVLHADGSDDLAYIGWRVAGPVELDELAEQLKNAGIPFEVASDADAAERR
VLGLVKLHDPGGNPTEIFYGPQVDTSSPFHPGRPMFGKFVTEGQGLGHII
IREDDVEEATRFYRLLGLEGAVEYKFAVGTPVFMHCNDRHHSLAFGVGPM
DKRINHLMIEYTHLDDLGYAHDLVRQQKIDVTLQIGKHSNDEALTFYCAN
PSGWLWEPGWGSRPAPAQQEHYLRDIFGHDNEVEGYGLDIPLK
Ligand information
Ligand IDMBD
InChIInChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
InChIKeyPGSWEKYNAOWQDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(c1O)O
CACTVS 3.341Cc1cccc(O)c1O
ACDLabs 10.04Oc1c(cccc1O)C
FormulaC7 H8 O2
Name3-METHYLCATECHOL;
3-METHYL-BENZENE-1,2-DIOL
ChEMBLCHEMBL1173328
DrugBankDB03454
ZINCZINC000013512198
PDB chain2wl9 Chain B Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wl9 Substrate-Binding Mechanism of a Type I Extradiol Dioxygenase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y175 F189 H244 N246 D247 Y253
Binding residue
(residue number reindexed from 1)		Y174 F183 H238 N240 D241 Y247
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005506 iron ion binding
GO:0008198 ferrous iron binding
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:2wl9, PDBe:2wl9, PDBj:2wl9
PDBsum2wl9
PubMed20810655
UniProtQ6REQ5

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