Structure of PDB 4bt3 Chain A Binding Site BS02

Receptor Information
>4bt3 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 IDWTZ
InChIInChI=1S/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-,5-/m1/s1
InChIKeyAOWPAWLEXIYETE-NQXXGFSBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H]([C@](C)(C(=O)O)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
CACTVS 3.385C[C@@H](O)[C@@](C)(O)C(O)=O
FormulaC5 H10 O4
Name(2R,3R)-2,3-Dihydroxy-2-methylbutanoic acid
ChEMBL
DrugBank
ZINCZINC000001731112
PDB chain4bt3 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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PDB4bt3 Structure and Mechanism of Acetolactate Decarboxylase.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		G57 T58 E65 R145 H194 H196 H207 E253
Binding residue
(residue number reindexed from 1)		G38 T39 E46 R126 H175 H177 H188 E234
Annotation score1
Binding affinityMOAD: Ki=0.76mM
PDBbind-CN: -logKd/Ki=3.12,Ki=0.76mM
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bt3, PDBe:4bt3, PDBj:4bt3
PDBsum4bt3
PubMed23985082
UniProtP23616|ALDC_BREBE Alpha-acetolactate decarboxylase (Gene Name=aldB)

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