Structure of PDB 3vgg Chain A Binding Site BS01

Receptor Information
>3vgg Chain A (length=554) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKIDGNEVIFTLWAPYQKSVKLKVLEKGLYEMERDEKGYFTITLNNVKVR
DRYKYVLDDASEIPDPASRYQPEGVHGPSQIIQESKEFNNETFLKKEDLI
IYEIHVGTFTPEGTFEGVIRKLDYLKDLGITAIEIMPIAQFPGKRDWGYD
GVYLYAVQNSYGGPEGFRKLVDEAHKKGLGVILDVVYNHVGPEGNYMVKL
GPYFSQKYKTPWGLTFNFDDAESDEVRKFILENVEYWIKEYNVDGFRLDA
VHAIIDTSPKHILEEIADVVHKYNRIVIAQSDLNDPRVVNPKEKCGYNID
AQWVDDFHHSIHAYLTGERQGYYTDFGNLDDIVKSYKDVFVYDGKYSNFR
RKTHGEPVGELDGCNFVVYIQNHDQVGNRGKGERIIKLVDRESYKIAAAL
YLLSPYIPMIFMGEEYGEENPFYFFSDFSDSKLIQGVREGRKKENGQDTD
PQDESTFNASKLSWKIDEEIFSFYKILIKMRKELSIACDRRVNVVNGENW
LIIKGREYFSLYVFSKSSIEVKYSGTLLLSSNNSFPQHIEEGKYEFDKGF
ALYK
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 chain3vgg Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vgg Substrate recognition mechanism of a glycosyltrehalose trehalohydrolase from Sulfolobus solfataricus KM1.
Resolution2.66 Å
Binding residue
(original residue number in PDB)		W215 H255 Q283
Binding residue
(residue number reindexed from 1)		W212 H252 Q280
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L128 L131 G132 G154 D187 D252 Q283 H376 D377
Catalytic site (residue number reindexed from 1) L125 L128 G129 G151 D184 D249 Q280 H373 D374
Enzyme Commision number 3.2.1.141: 4-alpha-D-{(1->4)-alpha-D-glucano}trehalose trehalohydrolase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0033942 4-alpha-D-(1->4)-alpha-D-glucanotrehalose trehalohydrolase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005992 trehalose biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3vgg, PDBe:3vgg, PDBj:3vgg
PDBsum3vgg
PubMed22334583
UniProtQ55088|TREZ_SACSO Malto-oligosyltrehalose trehalohydrolase (Gene Name=treZ)

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