Structure of PDB 4fnt Chain B Binding Site BS01

Receptor Information
>4fnt Chain B (length=718) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQFHLRAGKASYVMQLFRSGYLAHVYWGKAVRDVRGARAFPRLDRAFSPN
PDPSDRTFSLDTLLQEYPAYGNTDFRAPAYQVQLENGSTVTDLRYKTHRI
YKGKPRLNGLPATYVEHEQEAETLEIVLGDALIGLEVTLQYTAYEKWNVI
TRSARFENKGGERLKLLRALSMSVDFPTADYDWIHLPGAWGRERWIERRP
LVTGVQAAESRRGASSHQQNPFIALVAKNADEHQGEVYGFSFVYSGNFLA
QIEVDQFGTARVSMGINPFDFTWLLQPGESFQTPEVVMVYSDQGLNGMSQ
TYHELYRTRLARGAFRDRERPILINNWEATYFDFNEEKIVNIARTEAELG
IELVVLDDGWFGERDDDRRSLGDWIVNRRKLPNGLDGLAKQVNELGLQFG
LWVEPEMVSPNSELYRKHPDWCLHVPNRPRSEGRNQLVLDYSREDVCDYI
IETISNVLASAPITYVKWDMNRHMTEIGSSALPPERQRETAHRYMLGLYR
VMDEITSRFPHILFESCSGGGGRFDPGMLYYMPQTWTSNNTDAVSRLKIQ
YGTSLVYPISAMGAHVSAVPNHQVGRVASLKTRGHVAMSGNFGYELDITK
LTETEKQMMKQQVAFYKDVRRLVQFGTFYRLLSPFEGNEAAWMFVSADRS
EALVAYFRVLAEANAPLSYLRLKGLDSNQDYEIEGLGVYGGDELVYAGVA
LPYRSSDFISMMWRLKAV
Ligand information
Ligand IDGLC
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-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](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
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-glucopyranose;
alpha-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL423707
DrugBank
ZINCZINC000003861213
PDB chain4fnt Chain E Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fnt The molecular mechanism of the thermostable alpha-galactosidases AgaA and AgaB explained by X-ray crystallography and mutational studies
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W199 N480 N548
Binding residue
(residue number reindexed from 1)		W190 N471 N539
Annotation score5
Enzymatic activity
Enzyme Commision number 3.2.1.22: alpha-galactosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004557 alpha-galactosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0016052 carbohydrate catabolic process
GO:0033531 stachyose metabolic process
GO:0034484 raffinose catabolic process
GO:0051289 protein homotetramerization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4fnt, PDBe:4fnt, PDBj:4fnt
PDBsum4fnt
PubMed23012371
UniProtQ9ALJ4|AGAA_GEOSE Alpha-galactosidase AgaA (Gene Name=agaA)

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