Structure of PDB 3ij7 Chain A Binding Site BS04

Receptor Information
>3ij7 Chain A (length=496) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVA
IYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVIN
HMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIEN
YNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASK
HMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGN
GRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFVPSDRALVFVDNHD
NQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWPRQFQN
GNDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNV
VDGQPFTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYC
DVISGDKINGNCTGIKIYVSDDGKAHFSISNSAEDPFIAIHAESKL
Ligand information
Ligand IDB8D
InChIInChI=1S/C7H14O6/c1-12-6-3(2-8)13-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1
InChIKeyUGQUOHHDWLIZQM-GKHCUFPYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1CO
CACTVS 3.352CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO
ACDLabs 11.02OC1C(OC)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.0COC1C(OC(C(C1O)O)O)CO
OpenEye OEToolkits 1.7.0CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)CO
FormulaC7 H14 O6
Name4-O-methyl-alpha-D-glucopyranose;
4-O-methyl-alpha-D-glucose;
4-O-methyl-D-glucose;
4-O-methyl-glucose
ChEMBL
DrugBank
ZINC
PDB chain3ij7 Chain C Residue 2 [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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PDB3ij7 Directed "in situ" inhibitor elongation as a strategy to structurally characterize the covalent glycosyl-enzyme intermediate of human pancreatic alpha-amylase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D375 T377 R387 R389 Q390
Binding residue
(residue number reindexed from 1)		D375 T377 R387 R389 Q390
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D197 S226 D300
Catalytic site (residue number reindexed from 1) D197 S226 D300
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:3ij7, PDBe:3ij7, PDBj:3ij7
PDBsum3ij7
PubMed19803533
UniProtP04746|AMYP_HUMAN Pancreatic alpha-amylase (Gene Name=AMY2A)

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