Structure of PDB 1mpy Chain A Binding Site BS02

Receptor Information
>1mpy Chain A (length=307) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNKGVMRPGHVQLRVLDMSKALEHYVELLGLIEMDRDDQGRVYLKAWTEV
DKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGEL
NSCGRRVRFQAPSGHHFELYADKEYTGKWGLNDVNPEAWPRDLKGMAAVR
FDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHD
VAFIHHPEKGRLHHVSFHLETWEDLLRAADLISMTDTSIDIGPTRHGLTH
GKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNE
RFMTVLT
Ligand information
Ligand IDACN
InChIInChI=1S/C3H6O/c1-3(2)4/h1-2H3
InChIKeyCSCPPACGZOOCGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)=O
ACDLabs 11.02O=C(C)C
OpenEye OEToolkits 1.7.0CC(=O)C
FormulaC3 H6 O
NameACETONE
ChEMBLCHEMBL14253
DrugBank
ZINCZINC000000895111
PDB chain1mpy Chain A Residue 309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mpy An archetypical extradiol-cleaving catecholic dioxygenase: the crystal structure of catechol 2,3-dioxygenase (metapyrocatechase) from Ppseudomonas putida mt-2.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F191 H246 L248 T249
Binding residue
(residue number reindexed from 1)		F191 H246 L248 T249
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H153 H199 H214 H246 Y255 E265
Catalytic site (residue number reindexed from 1) H153 H199 H214 H246 Y255 E265
Enzyme Commision number 1.13.11.2: catechol 2,3-dioxygenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008198 ferrous iron binding
GO:0018577 catechol 2,3-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0042203 toluene catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1mpy, PDBe:1mpy, PDBj:1mpy
PDBsum1mpy
PubMed10368270
UniProtP06622|XYLE1_PSEPU Metapyrocatechase (Gene Name=xylE)

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