Structure of PDB 8tdf Chain C Binding Site BS01

Receptor Information
>8tdf Chain C (length=452) Species: 239759 (Alistipes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDKLNILGVGIGGRGSSVLRGLESQNIIGLCDVDWKYADHVFKRYPAAKK
YNDYRKMFDEMLKSADAVMVATADHTHAIIAADAMTAGKHVYVEKPLTHT
VYESRLLTKLADKYKVATQMGNQGASDEGVRKVCEWIWNGEIGEVRKVET
FTDRPIWPQGLSRPEDDQRIPKTLNWDAFIGPAPYRPYNAIYTPWNFRGW
WDFGTGALGDMACHILHPVFKGLKLGYPTKVQGSSTLLLNESAPMAQTVK
FVFPARDNMPKVAMPEVEVYWYDGGLKPARPEGLPAGKDLNMAGGGVIFY
GTKDTLICGCYGVNPYLVSGRVPNAPKVLREIKESHQMDWVRACKEDADD
RVPSASDFSEAGPFNEMVVMGVLAVRLQNLNRELLWDGPNMRFTNIPDDA
TISAVIKDGFHIKDGHPTFDKTWTDPVNAQQFAQELIKHTYRDGWKLPDM
PR
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 chain8tdf Chain C Residue 501 [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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PDB8tdf An alternative broad-specificity pathway for glycan breakdown in bacteria
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G48 G50 G51 R52 D70 V71 Y75 A109 T110 D112 H115 E132 K133 Q161 F217 P232 W233 F235 R236 H252
Binding residue
(residue number reindexed from 1)		G10 G12 G13 R14 D32 V33 Y37 A71 T72 D74 H77 E94 K95 Q123 F179 P194 W195 F197 R198 H214
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links