Structure of PDB 3bsh Chain A Binding Site BS01

Receptor Information
>3bsh Chain A (length=404) Species: 4513 (Hordeum vulgare) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HQVLFQGFNWESWKQSGGWYNMMMGKVDDIAAAGVTHVWLPPPSHSVSNE
GYMPGRLYDIDASKYGNAAELKSLIGALHGKGVQAIADIVINHRCADYKD
SRGIACIFEGGTSDGRLDWGPHMICRDDTKYSDGTANLDTGADFAAAPDI
DHLNDRVQRELKEWLLWLKSDLGFDAWRLDFARGYSPEMAKVYIDGTSPS
LAVAEVWDNMATGGDGKPNYDQDAHRQNLVNWVDKVGGAASAGMVFDFTT
KGILNAAVEGELWRLIDPQGKAPGVMGWWPAKAVTFVDNHDTGSTQAMWP
FPSDKVMQGYAYILTHPGIPCIFYDHFFNWGFKDQIAALVAIRKRNGITA
TSALKILMHEGDAYVAEIDGKVVVKIGSRADVGAVIPAGFVTSAHGNDYA
VWEK
Ligand information
Ligand IDBGC
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-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain3bsh Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bsh Multi-site substrate binding and interplay in barley alpha-amylase 1
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F144 D180 E205 D291
Binding residue
(residue number reindexed from 1)		F144 D180 E205 D291
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R178 D180 E205 D291
Catalytic site (residue number reindexed from 1) R178 D180 E205 D291
Enzyme Commision number 3.2.1.1: alpha-amylase.
Gene Ontology
Molecular Function
GO:0004556 alpha-amylase activity
GO:0005509 calcium ion binding
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0043169 cation binding
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005983 starch catabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3bsh, PDBe:3bsh, PDBj:3bsh
PDBsum3bsh
PubMed18588886
UniProtP00693|AMY1_HORVU Alpha-amylase type A isozyme (Gene Name=AMY1.1)

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