Structure of PDB 4fnt Chain B Binding Site BS02

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 IDGLA
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-PHYPRBDBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-galactopyranose;
alpha-D-galactose;
D-galactose;
galactose;
ALPHA D-GALACTOSE
ChEMBLCHEMBL1233058
DrugBank
ZINCZINC000000901155
PDB chain4fnt Chain E Residue 3 [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)		W336 D366 D367 W411 R443 K476 D478 N480 G528 N548
Binding residue
(residue number reindexed from 1)		W327 D357 D358 W402 R434 K467 D469 N471 G519 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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