Structure of PDB 3c70 Chain A Binding Site BS01

Receptor Information
>3c70 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 IDSCN
InChIInChI=1S/CHNS/c2-1-3/h3H/p-1
InChIKeyZMZDMBWJUHKJPS-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(#N)[S-]
ACDLabs 10.04
CACTVS 3.341		[S-]C#N
FormulaC N S
NameTHIOCYANATE ION
ChEMBL
DrugBank
ZINC
PDB chain3c70 Chain A Residue 1001 [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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PDB3c70 Atomic resolution crystal structures and quantum chemistry meet to reveal subtleties of hydroxynitrile lyase catalysis
Resolution1.05 Å
Binding residue
(original residue number in PDB)		T11 S80 L157 H235 K236
Binding residue
(residue number reindexed from 1)		T10 S79 L156 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:3c70, PDBe:3c70, PDBj:3c70
PDBsum3c70
PubMed18524775
UniProtP52704|HNL_HEVBR (S)-hydroxynitrile lyase (Gene Name=HNL)

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