Structure of PDB 3vgf Chain A Binding Site BS01

Receptor Information
>3vgf Chain A (length=555) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AYKIDGNEVIFTLWAPYQKSVKLKVLEKGLYEMERDEKGYFTITLNNVKV
RDRYKYVLDDASEIPDPASRYQPEGVHGPSQIIQESKEFNNETFLKKEDL
IIYEIHVGTFTPEGTFEGVIRKLDYLKDLGITAIEIMPIAQFPGKRDWGY
DGVYLYAVQNSYGGPEGFRKLVDEAHKKGLGVILDVVYNHVGPEGNYMVK
LGPYFSQKYKTPWGLTFNFDDAESDEVRKFILENVEYWIKEYNVDGFRLS
AVHAIIDTSPKHILEEIADVVHKYNRIVIAESDLNDPRVVNPKEKCGYNI
DAQWVDDFHHSIHAYLTGERQGYYTDFGNLDDIVKSYKDVFVYDGKYSNF
RRKTHGEPVGELDGCNFVVYIQNHDQVGNRGKGERIIKLVDRESYKIAAA
LYLLSPYIPMIFMGEEYGEENPFYFFSDFSDSKLIQGVREGRKKENGQDT
DPQDESTFNASKLSWKIDEEIFSFYKILIKMRKELSIACDRRVNVVNGEN
WLIIKGREYFSLYVFSKSSIEVKYSGTLLLSSNNSFPQHIEEGKYEFDKG
FALYK
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 chain3vgf 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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PDB3vgf Substrate recognition mechanism of a glycosyltrehalose trehalohydrolase from Sulfolobus solfataricus KM1.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W150 Y152 W215 R250 S252 E283 H376 D377
Binding residue
(residue number reindexed from 1)		W148 Y150 W213 R248 S250 E281 H374 D375
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L128 L131 G132 G154 D187 S252 E283 H376 D377
Catalytic site (residue number reindexed from 1) L126 L129 G130 G152 D185 S250 E281 H374 D375
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:3vgf, PDBe:3vgf, PDBj:3vgf
PDBsum3vgf
PubMed22334583
UniProtQ55088|TREZ_SACSO Malto-oligosyltrehalose trehalohydrolase (Gene Name=treZ)

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