Structure of PDB 1yb6 Chain A Binding Site BS01

Receptor Information
>1yb6 Chain A (length=256) Species: 3981 (Hevea brasiliensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEI
GSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAV
FHNSVLPDTEHCPSYVVDKLMEVFPDWKDTTYFTYTKDGKEITGLKLGFT
LLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIY
VWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQE
VADTYN
Ligand information
Ligand IDMNN
InChIInChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1
InChIKeyNNICRUQPODTGRU-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H](C#N)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](C#N)O
CACTVS 3.341O[CH](C#N)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(C#N)O
ACDLabs 10.04N#CC(O)c1ccccc1
FormulaC8 H7 N O
Name(S)-MANDELIC ACID NITRILE;
(S)-HYDROXY(PHENYL)ACETONITRILE
ChEMBL
DrugBankDB04737
ZINCZINC000008100869
PDB chain1yb6 Chain A Residue 300 [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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PDB1yb6 Structural determinants of the enantioselectivity of the hydroxynitrile lyase from Hevea brasiliensis
Resolution1.54 Å
Binding residue
(original residue number in PDB)		T11 S80 W128 L148 L157 I209 H235 K236
Binding residue
(residue number reindexed from 1)		T10 S79 W127 L147 L156 I208 H234 K235
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T11 S80 C81 D207 H235 K236
Catalytic site (residue number reindexed from 1) T10 S79 C80 D206 H234 K235
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
GO:0080030 methyl indole-3-acetate esterase activity
GO:0080031 methyl salicylate esterase activity
GO:0080032 methyl jasmonate esterase activity
Biological Process
GO:0009694 jasmonic acid metabolic process
GO:0009696 salicylic acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1yb6, PDBe:1yb6, PDBj:1yb6
PDBsum1yb6
PubMed17250917
UniProtP52704|HNL_HEVBR (S)-hydroxynitrile lyase (Gene Name=HNL)

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