Structure of PDB 3old Chain A Binding Site BS10

Receptor Information
>3old Chain A (length=495) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVAI
YNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINH
MCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENY
NDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASKH
MWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGNG
RVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFMPSDRALVFVDNHDN
QRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWPRQFQNG
NDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNVV
DGQPFTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYCD
VISGDKINGNCTGIKIYVSDDGKAHFSISNSAEDPFIAIHAESKL
Ligand information
Ligand IDACI
InChIInChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1
InChIKeyXPHOBMULWMGEBA-VZFHVOOUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO
OpenEye OEToolkits 1.7.6C1=C(C(C(C(C1N)O)O)O)CO
CACTVS 3.370N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
CACTVS 3.370N[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(N)C=C(C(O)C1O)CO
FormulaC7 H13 N O4
Name6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL
ChEMBLCHEMBL1230806
DrugBankDB02120
ZINCZINC000005413017
PDB chain3old Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3old Structures of human pancreatic alpha-amylase in complex with acarviostatins: Implications for drug design against type II diabetes
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W58 Y62 H101 R195 D197 E233 H299 D300
Binding residue
(residue number reindexed from 1)		W57 Y61 H100 R194 D196 E232 H298 D299
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.90,Ki=1254.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D197 S226 D300
Catalytic site (residue number reindexed from 1) D196 S225 D299
Enzyme Commision number 3.2.1.1: alpha-amylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004556 alpha-amylase activity
GO:0005509 calcium ion binding
GO:0016160 amylase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0031404 chloride ion binding
GO:0043169 cation binding
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0016052 carbohydrate catabolic process
GO:0044245 polysaccharide digestion
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3old, PDBe:3old, PDBj:3old
PDBsum3old
PubMed21111049
UniProtP04746|AMYP_HUMAN Pancreatic alpha-amylase (Gene Name=AMY2A)

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