Structure of PDB 1e8d Chain B Binding Site BS01

Receptor Information
>1e8d Chain B (length=258) Species: 3983 (Manihot esculenta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVTAHFVLIHTICHGAWIWHKLKPALERAGHKVTALDMAASGIDPRQIEQ
INSFDEYSEPLLTFLEKLPQGEKVIIVGEACAGLNIAIAADRYVDKIAAG
VFHNSLLPDTVHSPSYTVEKLLESFPDWRDTEYFTFTNITGETITTMKLG
FVLLRENLFTKCTDGEYELAKMVMRKGSLFQNVLAQRPKFTEKGYGSIKK
VYIWTDQDKIFLPDFQRWQIANYKPDKVYQVQGGDHKLQLTKTEEVAHIL
QEVADAYA
Ligand information
Ligand IDCNH
InChIInChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
InChIKeyMWFMGBPGAXYFAR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(O)C#N
OpenEye OEToolkits 1.5.0CC(C)(C#N)O
ACDLabs 10.04N#CC(O)(C)C
FormulaC4 H7 N O
Name2-HYDROXY-2-METHYLPROPANENITRILE;
ACETONE CYANOHYDRIN
ChEMBLCHEMBL1231861
DrugBankDB02203
ZINCZINC000008217842
PDB chain1e8d Chain B Residue 1259 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1e8d Mechanistic Aspects of Cyanogenesis from Active-Site Mutant Ser80Ala of Hydroxynitrile Lyase from Manihot Esculenta in Complex with Acetone Cyanohydrin.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T11 A80 W128 L158 H236
Binding residue
(residue number reindexed from 1)		T11 A80 W128 L158 H236
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T11 A80 C81 D208 H236 K237
Catalytic site (residue number reindexed from 1) T11 A80 C81 D208 H236 K237
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:1e8d, PDBe:1e8d, PDBj:1e8d
PDBsum1e8d
PubMed11316882
UniProtP52705|HNL_MANES (S)-hydroxynitrile lyase (Gene Name=HNL)

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