Structure of PDB 4gqq Chain A Binding Site BS03

Receptor Information
>4gqq 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 ID0XR
InChIInChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
InChIKeyWDKYDMULARNCIS-GQCTYLIASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)C=Cc1ccc(c(c1)O)O
CACTVS 3.370CCOC(=O)/C=C/c1ccc(O)c(O)c1
CACTVS 3.370CCOC(=O)C=Cc1ccc(O)c(O)c1
ACDLabs 12.01O=C(OCC)\C=C\c1cc(O)c(O)cc1
OpenEye OEToolkits 1.7.6CCOC(=O)/C=C/c1ccc(c(c1)O)O
FormulaC11 H12 O4
Nameethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;
ethyl caffeate
ChEMBLCHEMBL17347
DrugBank
ZINCZINC000001614326
PDB chain4gqq Chain A Residue 504 [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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PDB4gqq Order and disorder: differential structural impacts of myricetin and ethyl caffeate on human amylase, an antidiabetic target.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		D77 N81 R85
Binding residue
(residue number reindexed from 1)		D77 N81 R85
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.89,Ki=1.3mM
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:4gqq, PDBe:4gqq, PDBj:4gqq
PDBsum4gqq
PubMed23050660
UniProtP04746|AMYP_HUMAN Pancreatic alpha-amylase (Gene Name=AMY2A)

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