Structure of PDB 8tdh Chain A Binding Site BS06

Receptor Information
>8tdh Chain A (length=451) Species: 239759 (Alistipes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKLNILGVGIGGRGSSVLRGLESQNIIGLCDVDWKYADHVFKRYPAAKKY
NDYRKMFDEMLKSADAVMVATADHTHAIIAADAMTAGKHVYVEKPLTHTV
YESRLLTKLADKYKVATQMGNQGASDEGVRKVCEWIWNGEIGEVRKVETF
TDRPIWPQGLSRPEDDQRIPKTLNWDAFIGPAPYRPYNAIYTPWNFRGWW
DFGTGALGDMACHILHPVFKGLKLGYPTKVQGSSTLLLNESAPMAQTVKF
VFPARDNMPKVAMPEVEVYWYDGGLKPARPEGLPAGKDLNMAGGGVIFYG
TKDTLICGCYGVNPYLVSGRVPNAPKVLREIKESHQMDWVRACKEDADDR
VPSASDFSEAGPFNEMVVMGVLAVRLQNLNRELLWDGPNMRFTNIPDDAT
ISAVIKDGFHIKDGHPTFDKTWTDPVNAQQFAQELIKHTYRDGWKLPDMP
R
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 chain8tdh Chain A 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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PDB8tdh An alternative broad-specificity pathway for glycan breakdown in bacteria.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		G48 G50 G51 R52 D70 V71 Y75 A109 T110 D112 H115 E132 K133 Q161 F217 W233 F235 R236 H252
Binding residue
(residue number reindexed from 1)		G9 G11 G12 R13 D31 V32 Y36 A70 T71 D73 H76 E93 K94 Q122 F178 W194 F196 R197 H213
Annotation score4
External links