Structure of PDB 1up7 Chain B Binding Site BS01

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 IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1up7 Chain B Residue 1416 [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)		G9 S10 Y12 D36 I37 K41 Q78 F79 R80 Y123 F138 N140 R289 G291 Y294
Binding residue
(residue number reindexed from 1)		G9 S10 Y12 D36 I37 K41 Q78 F79 R80 Y123 F138 N140 R283 G285 Y288
Annotation score1
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

View graph for
Molecular Function
View graph for
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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