Structure of PDB 2xg9 Chain A Binding Site BS01

Receptor Information
>2xg9 Chain A (length=487) Species: 4513 (Hordeum vulgare) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNVKGNYVQVYVMLPLDAVSVNNRFEKGDELRAQLRKLVEAGVDGVMVDV
WWGLVEGKGPKAYDWSAYKQLFELVQKAGLKLQAIMSFHQCGGNVGDAVN
IPIPQWVRDVGTRDPDIFYTDGHGTRNIEYLTLGVDNQPLFHGRSAVQMY
ADYMTSFRENMKEFLDAGVIVDIEVGLGPAGEMRYPSYPQSHGWSFPGIG
EFICYDKYLQADFKAAAAAVGHPEWEFPNDVGQYNDTPERTQFFRDNGTY
LSEKGRFFLAWYSNNLIKHGDRILDEANKVFLGYKVQLAIKISGIHWWYK
VPSHAAELTAGYYNLHDRDGYRTIARMLKRHRASINFTCAEMRDSEQSSQ
AMSAPEELVQQVLSAGWREGLNVACENALPRYDPTAYNTILRNARPHGIN
QSGPPEHKLFGFTYLRLSNQLVEGQNYANFKTFVDRMHANLPRDPYVDPM
APLPRSGPEISIEMILQAAQPKLQPFPFQEHTDLPVG
Ligand information
Ligand IDNOJ
InChIInChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKeyLXBIFEVIBLOUGU-JGWLITMVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC1C(NCC(O)C1O)CO
OpenEye OEToolkits 1.7.0C1C(C(C(C(N1)CO)O)O)O
OpenEye OEToolkits 1.7.0C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O
CACTVS 3.370OC[CH]1NC[CH](O)[CH](O)[CH]1O
CACTVS 3.370OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
FormulaC6 H13 N O4
Name1-DEOXYNOJIRIMYCIN;
MORANOLINE
ChEMBLCHEMBL307429
DrugBankDB03206
ZINCZINC000003794714
PDB chain2xg9 Chain A Residue 1490 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xg9 Chemical Genetics and Cereal Starch Metabolism: Structural Basis of the Non-Covalent and Covalent Inhibition of Barley Beta-Amylase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E184 E378 A380
Binding residue
(residue number reindexed from 1)		E182 E376 A378
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.15,Ki=70uM
Enzymatic activity
Catalytic site (original residue number in PDB) D99 E184 T340 E378 L381
Catalytic site (residue number reindexed from 1) D97 E182 T338 E376 L379
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:2xg9, PDBe:2xg9, PDBj:2xg9
PDBsum2xg9
PubMed21085740
UniProtP16098|AMYB_HORVU Beta-amylase (Gene Name=BMY1)

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