Structure of PDB 1s9a Chain B Binding Site BS01

Receptor Information
>1s9a Chain B (length=256) Species: 37919 (Rhodococcus opacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANTRVIELFDEFTDLIRDFIVRHEITTPEYETIMQYMISVGEAGEWPLWL
DAFFETTVDSVSYGKGNWTSSAIQGPFFKEGAPLLTGKPATLPMRADEPG
DRMRFTGSVRDTSGTPITGAVIDVWHSTNDGNYSFFSPALPDQYLLRGRV
VPAEDGSIEFHSIRPVPYEIPKAGPTGQLMNSYLGRHSWRPAHIHIRITA
DGYRPLITQLYFEGDPYLDSDSCSAVKSELVLPVNKIDIDGETWQLVDFN
FILQHN
Ligand information
Ligand IDFE
InChIInChI=1S/Fe/q+3
InChIKeyVTLYFUHAOXGGBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Fe+3]
FormulaFe
NameFE (III) ION
ChEMBL
DrugBankDB13949
ZINC
PDB chain1s9a Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1s9a Crystal structure of 4-chlorocatechol 1,2-dioxygenase from the chlorophenol-utilizing gram-positive Rhodococcus opacus 1CP.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		Y134 Y169 H194 H196
Binding residue
(residue number reindexed from 1)		Y133 Y168 H193 H195
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y134 Y169 R191 H194 H196
Catalytic site (residue number reindexed from 1) Y133 Y168 R190 H193 H195
Enzyme Commision number 1.13.11.-
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:1s9a, PDBe:1s9a, PDBj:1s9a
PDBsum1s9a
PubMed15060064
UniProtO67987|CLCA_RHOOP Chlorocatechol 1,2-dioxygenase (Gene Name=clcA)

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