Structure of PDB 1gxs Chain A Binding Site BS01

Receptor Information
>1gxs Chain A (length=267) Species: 4558 (Sorghum bicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQEDDRILGLPGQPNGVAFGMYGGYVTIDDNNGRALYYWFQEADTADPAA
APLVLWLNGGPGCSSIGLGAMQELGAFRVHTNGESLLLNEYAWNKAANIL
FAESPAGVGFSYSNTSSDLSMGDDKMAQDTYTFLVKWFERFPHYNYREFY
IAGESGHFIPQLSQVVYRNRNNSPFINFQGLLVSSGLTNDHEDMIGMFES
WWHHGLISDETRDSGLKVCPGTSFMHPTPECTEVWNKALAEQGNINPYTI
YTPTCDREPSPYQRRFW
Ligand information
Ligand IDBEZ
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKeyWPYMKLBDIGXBTP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)O
CACTVS 3.370OC(=O)c1ccccc1
FormulaC7 H6 O2
NameBENZOIC ACID
ChEMBLCHEMBL541
DrugBankDB03793
ZINCZINC000000001011
PDB chain1gxs Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gxs Crystal Structure of Hydroxynitrile Lyase from Sorghum Bicolor in Complex with the Inhibitor Benzoic Acid: A Novel Cyanogenic Enzyme
Resolution2.3 Å
Binding residue
(original residue number in PDB)		P64 D126 S158 H160
Binding residue
(residue number reindexed from 1)		P61 D123 S155 H157
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G63 S158 W270
Catalytic site (residue number reindexed from 1) G60 S155 W267
Enzyme Commision number 4.1.2.11: hydroxymandelonitrile lyase.
Gene Ontology
Molecular Function
GO:0004185 serine-type carboxypeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:1gxs, PDBe:1gxs, PDBj:1gxs
PDBsum1gxs
PubMed12356304
UniProtP52708|HNLS_SORBI P-(S)-hydroxymandelonitrile lyase

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