Structure of PDB 3bh3 Chain D Binding Site BS01

Receptor Information
>3bh3 Chain D (length=245) Species: 243365 (Chromobacterium violaceum ATCC 12472) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQQEVRQRAFAMPLTSPAFPPGPYRFVNREYMIITYRTDPAAIEAVLPE
PLQMAEPVVRYEFIRMPDSTGFGDYSESGQVIPVTFRGERGSYTLAMFLD
DQPPLAGGRELWGFPKKAGKPRLEVHQDTLVGSLDFGPVRIATGTMGYKY
EALDRSALLASLAEPNFLLKIIPHVDGSPRICELVRYHTTDVAIKGAWSA
PGSLELHPHALAPVAALPVLEVLSARHFVCDLTLDLGTVVFDYLR
Ligand information
Ligand IDPNH
InChIInChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
InChIKeyXNLICIUVMPYHGG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(C)CCC
CACTVS 3.341CCCC(C)=O
OpenEye OEToolkits 1.5.0CCCC(=O)C
FormulaC5 H10 O
Namepentan-2-one
ChEMBLCHEMBL45345
DrugBank
ZINCZINC000000901192
PDB chain3bh3 Chain D Residue 247 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bh3 The origin of the electrostatic perturbation in acetoacetate decarboxylase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R30 F114 K116
Binding residue
(residue number reindexed from 1)		R30 F114 K116
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.4: acetoacetate decarboxylase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016831 carboxy-lyase activity
GO:0047602 acetoacetate decarboxylase activity

View graph for
Molecular Function
External links
PDB RCSB:3bh3, PDBe:3bh3, PDBj:3bh3
PDBsum3bh3
PubMed19458715
UniProtQ7NSA6|ADC_CHRVO Acetoacetate decarboxylase (Gene Name=adc)

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