Structure of PDB 8tdi Chain G Binding Site BS01

Receptor Information
>8tdi Chain G (length=386) Species: 626935 (Collinsella tanakaei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKVRYGIIGVGNQGGAYAGFLTGTGNAAPCPPHCALGALCDIDPQKEEM
CKEKYPDVPFYKDWKDMVASGDVDAVITTVPHYLHTEIAIYCLEHGMNVL
VEKPAGVYAKSVREMNECAAAHPEVTFGIMFNQRTNKLYQKIREIVASGE
LGEIRRSNWIINNWYRPDSYYRLSDWRATWGGEGGGVLVNQAPHQLDLWQ
WICGIPTTVYANCINGSHRDIAVENDVTVLTEYENGATGSFITCTHDLLG
TDRFEIDLDGGKIVVEDSKKAYIYRFKETETAVNARDMDWMQIAMDKMFE
VEEFENTDGWGYQHTTVMENFAQHIIDGTPLLAPGSDGINGVRLANAIQL
SGWTGEKVANPVDEDKYLAELNKRIEAEGKFPVREH
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 G 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 D42 I43 K47 T79 V80 H82 H85 E102 K103 N132 W176 R177 H194 H314
Annotation score4
External links