Structure of PDB 1up6 Chain C Binding Site BS03

Receptor Information
>1up6 Chain C (length=407) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMRIAVIGGGSSYTPELVKGLLDISEDVRIDEVIFYDIDEEKQKIVVDFV
KRLVKDRFKVLISDTFEGAVVDAKYVIFQFRPGGLKGRENDEGIPLKYGL
IGQETTGVGGFSAALRAFPIVEEYVDTVRKTSNATIVNFTNPSGHITEFV
RNYLEYEKFIGLCNVPINFIREIAEMFSARLEDVFLKYYGLNHLSFIEKV
FVKGEDVTEKVFENLKLDEDFPTWFYDSVRLIVNPYLRYYLMEKKMFKKI
STHELRAREVMKIEKELFEKYRTAVEIPEELTGSMYSTAAAHLIRDLETD
EGKIHIVNTRNNGSIENLPDDYVLEIPCYVRSGRVHTLSQGKGDHFALSF
IHAVKMYERLTIEAYLKRSKKLALKALLSHPLGPDVEDAKDLLEEILEAN
REYVKLG
Ligand information
Ligand IDG6P
InChIInChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
InChIKeyNBSCHQHZLSJFNQ-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC1OC(O)C(O)C(O)C1O
FormulaC6 H13 O9 P
Name6-O-phosphono-alpha-D-glucopyranose;
ALPHA-D-GLUCOSE-6-PHOSPHATE;
6-O-phosphono-alpha-D-glucose;
6-O-phosphono-D-glucose;
6-O-phosphono-glucose
ChEMBL
DrugBankDB02007
ZINCZINC000003875375
PDB chain1up6 Chain C Residue 1418 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1up6 An Unusual Mechanism of Glycoside Hydrolysis Involving Redox and Elimination Steps by a Family 4 Beta-Glycosidase from Thermotoga Maritima.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		R87 E103 N140 N163 H192 Y241 R261
Binding residue
(residue number reindexed from 1)		R88 E104 N141 N164 H193 Y236 R256
Annotation score5
Enzymatic activity
Enzyme Commision number 3.2.1.86: 6-phospho-beta-glucosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008706 6-phospho-beta-glucosidase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1up6, PDBe:1up6, PDBj:1up6
PDBsum1up6
PubMed15237973
UniProtQ9X108|BGLT_THEMA 6-phospho-beta-glucosidase BglT (Gene Name=bglT)

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