Structure of PDB 8tdi Chain F Binding Site BS01

Receptor Information
>8tdi Chain F (length=383) Species: 626935 (Collinsella tanakaei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKVRYGIIGVGNQGGAYAGFLTGTGNVPAAPCPPHCALGALCDIDPQKE
EMCKEKYPDVPFYKDWKDMVASGDVDAVITTVPHYLHTEIAIYCLEHGMN
VLVEKPAGVYAKSVREMNECAAAHPEVTFGIMFNQRTNKLYQKIREIVAS
GELGEIRRSNWIINNWYRPDSYYRLSDWRATWGGEGGGVLVNQAPHQLDL
WQWICGIPTTVYANCINGSHRDIAVENDVTVLTEYENGATGSFITCTHDL
LGTDRFEIDLDGGKIVVEDSKKAYIYRFKETETAVNARDMNSDDKMFEVE
EFENTDGWGYQHTTVMENFAQHIIDGTPLLAPGSDGINGVRLANAIQLSG
WTGEKVANPVDEDKYLAELNKRIEAEGKFPVRE
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 chain8tdi Chain F 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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PDB8tdi An alternative broad-specificity pathway for glycan breakdown in bacteria
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G20 G22 N23 Q24 D57 I58 K62 T94 V95 H97 H100 E117 K118 N147 W191 R192 H209 H338
Binding residue
(residue number reindexed from 1)		G10 G12 N13 Q14 D44 I45 K49 T81 V82 H84 H87 E104 K105 N134 W178 R179 H196 H312
Annotation score4
External links