Structure of PDB 3th1 Chain B Binding Site BS01

Receptor Information
>3th1 Chain B (length=243) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDKRVAEVAGAIVEAVRKILLDKRVTEAEYRAGVDYLTEVAQTRETALLL
DVFLNSTIIEGKAQRSRTSAPAIQGPYFLEGAPVVEGVLKTYDTDDHKPL
IIRGTVRSDGELLAGAVIDVWHSTPDGLYSGIHDNIPVDYYRGKLVTDSQ
GNYRVRTTMPVPYQIPYEGPTGRLLGHLGSHTWRPAHVHFKVDGFEPLTT
QYYFEGGKWVDDDCCHGVTPDLITPETIEDGVRVMTLDFVIER
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 chain3th1 Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3th1 Crystal Structure of chlorocatechol 1,2-dioxygenase from Pseudomonas putida
Resolution3.4 Å
Binding residue
(original residue number in PDB)		Y130 Y164 H188 H190
Binding residue
(residue number reindexed from 1)		Y129 Y163 H187 H189
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y130 Y164 R185 H188 H190
Catalytic site (residue number reindexed from 1) Y129 Y163 R184 H187 H189
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3th1, PDBe:3th1, PDBj:3th1
PDBsum3th1
PubMed
UniProtP11451|CLCA_PSEPU Chlorocatechol 1,2-dioxygenase (Gene Name=clcA)

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