Structure of PDB 4bt4 Chain A Binding Site BS02

Receptor Information
>4bt4 Chain A (length=236) Species: 1393 (Brevibacillus brevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APKNVLFQYSTINALMLGQFEGDLTLKDLKLRGDMGLGTINDLDGEMIQM
GTKFYQIDSTGKLSELPESVKTPFAVTTHFEPKEKTTLTNVQDYNQLTKM
LEEKFENKNVFYAVKLTGTFKMVKARTVPKQTRPYPQLTEVTKKQSEFEF
KNVKGTLIGFYTPNYAAALNVPGFHLHFITEDKTSGGHVLNLQFDNANLE
ISPIHEFDVQLPHTDDFAHSDLTQVTTSQVHQAESE
Ligand information
Ligand IDQFH
InChIInChI=1S/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-,5-/m0/s1
InChIKeyAOWPAWLEXIYETE-UCORVYFPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@H]([C@@](C)(C(=O)O)O)O
CACTVS 3.385C[C@H](O)[C@](C)(O)C(O)=O
OpenEye OEToolkits 1.9.2CC(C(C)(C(=O)O)O)O
ACDLabs 12.01O=C(O)C(O)(C)C(O)C
CACTVS 3.385C[CH](O)[C](C)(O)C(O)=O
FormulaC5 H10 O4
Name(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid
ChEMBL
DrugBank
ZINCZINC000001731109
PDB chain4bt4 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bt4 Structure and Mechanism of Acetolactate Decarboxylase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		E65 R145 H194 H196 H207 E253
Binding residue
(residue number reindexed from 1)		E46 R126 H175 H177 H188 E234
Annotation score1
Binding affinityMOAD: Ki=0.46mM
PDBbind-CN: -logKd/Ki=3.34,Ki=0.46mM
Enzymatic activity
Enzyme Commision number 4.1.1.5: acetolactate decarboxylase.
Gene Ontology
Molecular Function
GO:0016831 carboxy-lyase activity
GO:0047605 acetolactate decarboxylase activity
Biological Process
GO:0045151 acetoin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bt4, PDBe:4bt4, PDBj:4bt4
PDBsum4bt4
PubMed23985082
UniProtP23616|ALDC_BREBE Alpha-acetolactate decarboxylase (Gene Name=aldB)

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