Structure of PDB 8tdi Chain J Binding Site BS01

Receptor Information
>8tdi Chain J (length=382) Species: 626935 (Collinsella tanakaei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKVRYGIIGVGNQGGAYAGFLTGTGNVPGMPAAPCPPHCALGALCDIDP
QKEEMCKEKYPDVPFYKDWKDMVASGDVDAVITTVPHYLHTEIAIYCLEH
GMNVLVEKPAGVYAKSVREMNECAAAHPEVTFGIMFNQRTNKLYQKIREI
VASGELGEIRRSNWIINNWYRPDSYYRLSDWRATWGGEGGGVLVNQAPHQ
LDLWQWICGIPTTVYANCINGSHRDIAVENDVTVLTEYENGATGSFITCT
HDLLGTDRFEIDLDGGKIVVEDSKKAYIYRFKETETAVNARDDKMFEVEE
FENTDGWGYQHTTVMENFAQHIIDGTPLLAPGSDGINGVRLANAIQLSGW
TGEKVANPVDEDKYLAELNKRIEAEGKFPVRE
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 J 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 V95 H97 L99 H100 E117 K118 N147 W191 H209 H338
Binding residue
(residue number reindexed from 1)		G10 G12 N13 Q14 D47 I48 K52 V85 H87 L89 H90 E107 K108 N137 W181 H199 H311
Annotation score4
External links