Structure of PDB 5e4m Chain B Binding Site BS01

Receptor Information
>5e4m Chain B (length=177) Species: 328207 (Davallia tyermanii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEQFQLRGVLWGKAYSWKITGTTIDKVWSIVGDYVRVDNWVSSVVKSSHV
VSGEANQTGCVRRFVCYPASEGESETVDYSELIHMNAAAHQYMYMIVGGN
ITGFSLMKNYVSNISLSSLPEEDGGGVIFYWSFTAEPASNLTEQKCIEIV
FPLYTTALKDLCTHLSIPESSVTLLDD
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 chain5e4m Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e4m Enzyme discovery beyond homology: a unique hydroxynitrile lyase in the Bet v1 superfamily.
Resolution1.801 Å
Binding residue
(original residue number in PDB)		Y101 F111 Y117 L160
Binding residue
(residue number reindexed from 1)		Y94 F104 Y110 L153
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:5e4m, PDBe:5e4m, PDBj:5e4m
PDBsum5e4m
PubMed28466867
UniProtA0A1C9V3S9

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