BioLiP

Receptor Information

>5emy 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 ID

5QP

InChI

InChI=1S/C13H24O10/c14-2-4-5(16)1-6(17)8(18)12(4)23-13-11(21)10(20)9(19)7(3-15)22-13/h4-21H,1-3H2/t4-,5+,6-,7+,8+,9+,10-,11+,12+,13+/m0/s1

InChIKey

POWCVSWKDOOEBI-FELRGSJNSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.4	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O
CACTVS 3.385	OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)C[CH](O)[CH]2CO)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C[C@@H](O)[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.4	C1C(C(C(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O)CO)O

Formula

C13 H24 O10

Name

(1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside;
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{R},2~{S},3~{R},5~{S},6~{R})-2-(hydroxymethyl)-3,5,6-tris(oxida nyl)cyclohexyl]oxy-oxane-3,4,5-triol;
gluosyl epi-cyclophellitol (bound form);
(1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucoside;
(1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl D-glucoside;
(1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl glucoside

PDB chain

5emy Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5emy Glucosyl epi-cyclophellitol allows mechanism-based inactivation and structural analysis of human pancreatic alpha-amylase.
Resolution	1.231 Å
Binding residue (original residue number in PDB)	W58 W59 Y62 Q63 H101 L165 R195 D197 H299 D300 H305
Binding residue (residue number reindexed from 1)	W58 W59 Y62 Q63 H101 L165 R195 D197 H299 D300 H305
Annotation score	1

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.

	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

PDB	RCSB:5emy, PDBe:5emy, PDBj:5emy
PDBsum	5emy
PubMed	27000970
UniProt	P04746\|AMYP_HUMAN Pancreatic alpha-amylase (Gene Name=AMY2A)

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Structure of PDB 5emy Chain A Binding Site BS01