Structure of PDB 2boy Chain A Binding Site BS02

Receptor Information
>2boy Chain A (length=253) Species: 37919 (Rhodococcus opacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STDRTGNIVGKMIAAINAVIKDEKVSYSEYKASTGWLISVGEKNEWPLFL
DVFFEHAIESVAAESNRGSQSSIQGPYFIPGAPELSIPYTMPMRDDESGD
TLIFRGEVVDQEGAPLADVLLDMWQADAAGEYSFINPTLPDYLFRGKIRT
DENGRFTLRTIVPAPYEIPKNGPTGALLAAAGWHAWRPAHLHWIIAKEGY
ESLTTQLYFENGQWTGSDVANAVKPELLLSLDKIEAQSGPHFETSYKFTL
GKV
Ligand information
Ligand IDBHO
InChIInChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)
InChIKeyVDEUYMSGMPQMIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NO)c1ccccc1
CACTVS 3.341ONC(=O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)NO
FormulaC7 H7 N O2
NameBENZHYDROXAMIC ACID
ChEMBLCHEMBL16300
DrugBankDB01924
ZINCZINC000004701351
PDB chain2boy Chain A Residue 1256 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2boy Crystal structure of 3-chlorocatechol 1,2-dioxygenase key enzyme of a new modified ortho-pathway from the Gram-positive Rhodococcus opacus 1CP grown on 2-chlorophenol.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L49 P77 Y78 Y133 R188 H191 H193
Binding residue
(residue number reindexed from 1)		L48 P76 Y77 Y132 R187 H190 H192
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y133 Y167 R188 H191 H193
Catalytic site (residue number reindexed from 1) Y132 Y166 R187 H190 H192
Enzyme Commision number 1.13.11.1: catechol 1,2-dioxygenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005506 iron ion binding
GO:0008199 ferric iron binding
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0018576 catechol 1,2-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0009712 catechol-containing compound metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2boy, PDBe:2boy, PDBj:2boy
PDBsum2boy
PubMed16793061
UniProtQ8G9L3

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