Structure of PDB 1up7 Chain B Binding Site BS02

Receptor Information
>1up7 Chain B (length=409) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRIAVIGGGSSYTPELVKGLLDISEDVRIDEVIFYDIDEEKQKIVVDFVK
RLVKDRFKVLISDTFEGAVVDAKYVIFQFRPGGLKGRENDEGIPLKYGLI
GQETTGVGGFSAALRAFPIVEEYVDTVRKTSNATIVNFTNPSGHITEFVR
NYLEYEKFIGLCNVPINFIREIAEMFSARLEDVFLKYYGLNHLSFIEKVF
VKGEDVTEKVFENLKLKEDFPTWFYDSVRLIVNPYLRYYLMEKKMFKKIS
THELRAREVMKIEKELFEKYRTAVEIPEELTKRGGSMYSTAAAHLIRDLE
TDEGKIHIVNTRNNGSIENLPDDYVLEIPCYVRSGRVHTLSQGKGDHFAL
SFIHAVKMYERLTIEAYLKRSKKLALKALLSHPLGPDVEDAKDLLEEILE
ANREYVKLG
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 chain1up7 Chain B Residue 1417 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1up7 Nad+ and Metal-Ion Dependent Hydrolysis by Family 4 Glycosidases: Structural Insight Into Specificity for Phospho-Beta-D-Glucosides
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R87 E103 N163 H192 Y241 R261 R289 G290 Y294
Binding residue
(residue number reindexed from 1)		R87 E103 N163 H192 Y235 R255 R283 G284 Y288
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:1up7, PDBe:1up7, PDBj:1up7
PDBsum1up7
PubMed15670594
UniProtQ9X108|BGLT_THEMA 6-phospho-beta-glucosidase BglT (Gene Name=bglT)

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