Structure of PDB 1eb9 Chain A Binding Site BS01

Receptor Information
>1eb9 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
IAAGVFHNSLLPDTVHSPSYTVEKLLESFPDARDTEYFTFTNITGETITT
MKLGFVLLRENLFTKCTDGEYELAKMVMRKGSLFQNVLAQRPKFTEKGYG
SIKKVYIWTDQDKIFLPDFQRWQIANYKPDKVYQVQGGDHKLQLTKTEEV
AHILQEVADAYA
Ligand information
Ligand IDHBA
InChIInChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
InChIKeyRGHHSNMVTDWUBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C=O)O
CACTVS 3.341Oc1ccc(C=O)cc1
ACDLabs 10.04O=Cc1ccc(O)cc1
FormulaC7 H6 O2
NameP-HYDROXYBENZALDEHYDE
ChEMBLCHEMBL14193
DrugBankDB03560
ZINCZINC000000156709
PDB chain1eb9 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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PDB1eb9 Structure Determinants of Substrate Specificity of Hydroxynitrile Lyase from Manihot Esculenta.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T11 I12 S80 M147 L149
Binding residue
(residue number reindexed from 1)		T15 I16 S84 M151 L153
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:1eb9, PDBe:1eb9, PDBj:1eb9
PDBsum1eb9
PubMed11742123
UniProtP52705|HNL_MANES (S)-hydroxynitrile lyase (Gene Name=HNL)

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