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Receptor Information

>1gah Chain A (length=471) Species: 105351 (Aspergillus awamori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ATLDSWLSNEATVARTAILNNIGADGAWVSGADSGIVVASPSTDNPDYFY
TWTRDSGLVIKTLVDLFRNGDTDLLSTIEHYISSQAIIQGVSNPSGDLSS
GGLGEPKFNVDETAYTGSWGRPQRDGPALRATAMIGFGQWLLDNGYTSAA
TEIVWPLVRNDLSYVAQYWNQTGYDLWEEVNGSSFFTIAVQHRALVEGSA
FATAVGSSCSWCDSQAPQILCYLQSFWTGSYILANFDSSRSGKDTNTLLG
SIHTFDPEAGCDDSTFQPCSPRALANHKEVVDSFRSIYTLNDGLSDSEAV
AVGRYPEDSYYNGNPWFLCTLAAAEQLYDALYQWDKQGSLEITDVSLDFF
KALYSGAATGTYSSSSSTYSSIVSAVKTFADGFVSIVETHAASNGSLSEQ
FDKSDGDELSARDLTWSYAALLTANNRRNSVVPPSWGETSASSVPGTCAA
TSASGTYSSVTVTSWPSIVAT

Ligand ID

AC1

InChI

InChI=1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8-,9+,10+,11+,12-,13+/m1/s1

InChIKey

RBZIIHWPZWOIDU-ZCGMLSCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)CO
CACTVS 3.341	C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO
ACDLabs 10.04	OC2C(NC1C=C(CO)C(O)C(O)C1O)C(OC(O)C2O)C
CACTVS 3.341	C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O

Formula

C13 H23 N O8

Name

4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose;
6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX-2-ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL;
4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucose;
4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-D-glucose;
4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-glucose

PDB chain

1gah Chain D Residue 3 [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	1gah Crystallographic complexes of glucoamylase with maltooligosaccharide analogs: relationship of stereochemical distortions at the nonreducing end to the catalytic mechanism.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	Y48 W52 R54 D55 W120 L177 W178 E179 E180 R305 W317
Binding residue (residue number reindexed from 1)	Y48 W52 R54 D55 W119 L176 W177 E178 E179 R304 W316
Annotation score	1

Catalytic site (original residue number in PDB)	W120 D176 E179 E180 E400
Catalytic site (residue number reindexed from 1)	W119 D175 E178 E179 E399
Enzyme Commision number	3.2.1.3: glucan 1,4-alpha-glucosidase.

	Molecular Function
GO:0004339	glucan 1,4-alpha-glucosidase activity

	Biological Process
GO:0005975	carbohydrate metabolic process
GO:0005976	polysaccharide metabolic process

PDB	RCSB:1gah, PDBe:1gah, PDBj:1gah
PDBsum	1gah
PubMed	8679589
UniProt	P69327\|AMYG_ASPAW Glucoamylase (Gene Name=GLAA)

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Structure of PDB 1gah Chain A Binding Site BS05