Structure of PDB 4gqq Chain A Binding Site BS01

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 502 [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)		D236 S244 K257 G285 F286 V287 P288
Binding residue
(residue number reindexed from 1)		D236 S244 K257 G285 F286 V287 P288
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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