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Receptor Information

>3baj 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

ARE

InChI

InChI=1S/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7,9-48H,3-6H2,1H3/t7-,9+,10-,11-,12-,13-,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1

InChIKey

JUCZMZWYUIRMPL-NPPSNIQKSA-N

SMILES

Software	SMILES
CACTVS 3.341	C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3C=C(CO)[CH](O[CH]4O[CH](CO)[CH](O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)NC3C=C(C(C(C3O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)CO
OpenEye OEToolkits 1.5.0	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)N[C@H]3C=C([C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)CO
CACTVS 3.341	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3C=C(CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
ACDLabs 10.04	O(C3C(=CC(NC2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)C)C(O)C3O)CO)C5OC(C(OC4OC(CO)C(O)C(O)C4O)C(O)C5O)CO

Formula

C31 H53 N O23

Name

ACARBOSE DERIVED PENTASACCHARIDE;
4-O-(4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HE XOPYRANOSYL)HEXOPYRANOSE

PDB chain

3baj Chain A Residue 500 [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	3baj Alternative catalytic anions differentially modulate human alpha-amylase activity and specificity
Resolution	2.1 Å
Binding residue (original residue number in PDB)	W58 W59 Q63 H101 Y151 T163 L165 R195 D197 A198 K200 H201 E233 E240 H299 D300
Binding residue (residue number reindexed from 1)	W58 W59 Q63 H101 Y151 T163 L165 R195 D197 A198 K200 H201 E233 E240 H299 D300
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:3baj, PDBe:3baj, PDBj:3baj
PDBsum	3baj
PubMed	18284212
UniProt	P04746\|AMYP_HUMAN Pancreatic alpha-amylase (Gene Name=AMY2A)

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Structure of PDB 3baj Chain A Binding Site BS01