Structure of PDB 2xfy Chain A Binding Site BS01

Receptor Information
>2xfy Chain A (length=486) Species: 4513 (Hordeum vulgare) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVKGNYVQVYVMLPLDAVSVNNRFEKGDELRAQLRKLVEAGVDGVMVDVW
WGLVEGKGPKAYDWSAYKQLFELVQKAGLKLQAIMSFHQCGGNVGDAVNI
PIPQWVRDVGTRDPDIFYTDGHGTRNIEYLTLGVDNQPLFHGRSAVQMYA
DYMTSFRENMKEFLDAGVIVDIEVGLGPAGEMRYPSYPQSHGWSFPGIGE
FICYDKYLQADFKAAAAAVGHPEWEFPNDVGQYNDTPERTQFFRDNGTYL
SEKGRFFLAWYSNNLIKHGDRILDEANKVFLGYKVQLAIKISGIHWWYKV
PSHAAELTAGYYNLHDRDGYRTIARMLKRHRASINFTCAEMRDSEQSSQA
MSAPEELVQQVLSAGWREGLNVACENALPRYDPTAYNTILRNARPHGINQ
SGPPEHKLFGFTYLRLSNQLVEGQNYANFKTFVDRMHANLPRDPYVDPMA
PLPRSGPEISIEMILQAAQPKLQPFPFQEHTDLPVG
Ligand information
Ligand IDGLC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-glucopyranose;
alpha-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL423707
DrugBank
ZINCZINC000003861213
PDB chain2xfy Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xfy Chemical Genetics and Cereal Starch Metabolism: Structural Basis of the Non-Covalent and Covalent Inhibition of Barley Beta-Amylase.
Resolution1.207 Å
Binding residue
(original residue number in PDB)		Q192 W196 F198 H298
Binding residue
(residue number reindexed from 1)		Q189 W193 F195 H295
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D99 E184 T340 E378 L381
Catalytic site (residue number reindexed from 1) D96 E181 T337 E375 L378
Enzyme Commision number 3.2.1.2: beta-amylase.
Gene Ontology
Molecular Function
GO:0016161 beta-amylase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0042802 identical protein binding
Biological Process
GO:0000272 polysaccharide catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xfy, PDBe:2xfy, PDBj:2xfy
PDBsum2xfy
PubMed21085740
UniProtP16098|AMYB_HORVU Beta-amylase (Gene Name=BMY1)

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