Structure of PDB 3eqa Chain A Binding Site BS04

Receptor Information
>3eqa Chain A (length=458) Species: 5061 (Aspergillus niger) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WLSNEATVARTAILNNIGADGAWVSGADSGIVVASPSTDNPDYFYTWTRD
SGLVLKTLVDLFRNGDTSLLSTIENYISAQAIVQGISNPSGDLSSGAGLG
EPKFNVDETAYTGSWGRPQRDGPALRATAMIGFGQWLLDNGYTSTATDIV
WPLVRNDLSYVAQYWNQTGYDLWEEVNGSSFFTIAVQHRALVEGSAFATA
VGSSCSWCDSQAPEILCYLQSFWTGSFILANFDSSRSGKDANTLLGSIHT
FDPEAACDDSTFQPCSPRALANHKEVVDSFRSIYTLNDGLSDSEAVAVGR
YPEDTYYNGNPWFLCTLAAAEQLYDALYQWDKQGSLEVTDVSLDFFKALY
SDAATGTYSSSSSTYSSIVDAVKTFADGFVSIVETHAASNGSMSEQYDKS
DGEQLSARDLTWSYAALLTANNRRNSVVPASWGETSASSVPGTCAATSAI
GTYSSVTV
Ligand information
Ligand IDMAN
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-PQMKYFCFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-mannopyranose;
alpha-D-mannose;
D-mannose;
mannose
ChEMBLCHEMBL365590
DrugBank
ZINCZINC000003860903
PDB chain3eqa Chain A Residue 601 [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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PDB3eqa Structure of the catalytic domain of glucoamylase from Aspergillus niger.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S468 P470
Binding residue
(residue number reindexed from 1)		S439 P441
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) W144 D200 E203 E204 E424
Catalytic site (residue number reindexed from 1) W115 D171 E174 E175 E395
Enzyme Commision number 3.2.1.3: glucan 1,4-alpha-glucosidase.
Gene Ontology
Molecular Function
GO:0004339 glucan 1,4-alpha-glucosidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005976 polysaccharide metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3eqa, PDBe:3eqa, PDBj:3eqa
PDBsum3eqa
PubMed21301084
UniProtP69328|AMYG_ASPNG Glucoamylase (Gene Name=GLAA)

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