Structure of PDB 1dwq Chain A Binding Site BS01

Receptor Information
>1dwq Chain A (length=262) Species: 3983 (Manihot esculenta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PISKMVTAHFVLIHTICHGAWIWHKLKPALERAGHKVTALDMAASGIDPR
QIEQINSFDEYSEPLLTFLEKLPQGEKVIIVGESCAGLNIAIAADRYVDK
IAAGVFHNSLLPDTVHSPSYTVEKLLESFPDWRDTEYFTFTNITGETITT
MKLGFVLLRENLFTKCTDGEYELAKMVMRKGSLFQNVLAQRPKFTEKGYG
SIKKVYIWTDQDKIFLPDFQRWQIANYKPDKVYQVQGGDHKLQLTKTEEV
AHILQEVADAYA
Ligand information
Ligand IDATO
InChIInChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
InChIKeyBULLHNJGPPOUOX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(=O)CCl
ACDLabs 10.04ClCC(=O)C
FormulaC3 H5 Cl O
NameCHLOROACETONE
ChEMBLCHEMBL1231084
DrugBank
ZINCZINC000001661230
PDB chain1dwq Chain A Residue 1259 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dwq Structure of Hydroxynitrile Lyase from Manihot Esculenta in Complex with Substrates Acetone and Chloroacetone: Implications for the Mechanism of Cyanogenesis
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S80 X81 W128 I210 H236
Binding residue
(residue number reindexed from 1)		S84 X85 W132 I214 H240
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T11 S80 C81 D208 H236 K237
Catalytic site (residue number reindexed from 1) T15 S84 C85 D212 H240 K241
Enzyme Commision number 4.1.2.47: (S)-hydroxynitrile lyase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0047606 (S)-hydroxynitrile lyase activity
GO:0052891 aliphatic (S)-hydroxynitrile lyase activity
GO:0052892 aromatic (S)-hydroxynitrile lyase activity

View graph for
Molecular Function
External links
PDB RCSB:1dwq, PDBe:1dwq, PDBj:1dwq
PDBsum1dwq
PubMed11173464
UniProtP52705|HNL_MANES (S)-hydroxynitrile lyase (Gene Name=HNL)

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