Structure of PDB 9f2k Chain A Binding Site BS01

Receptor Information
>9f2k Chain A (length=513) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFKVNSPNVVYTDDEIRSKYVYRTTEVTTAEDGSLIATPRETVYDFKVDR
KLPKLGVMLVGWGGNNGSTITAGIIANRRGLVWETRNGKQEANYYGSVIM
GSTIKLGTDAKTHKDINIPFHSVLPMVHPNDIVIGGWDISGLNLADAMDR
AQVLEPSLKALVRKEMASMKPLPSIYYPDFIAANQEDRADNILPGNKKCW
EHVEEIRKNIRDFKAANGLDKVIVLWTANTERYASIIEGVNDTADNLLNA
IKNGHEEVSPSTVFAVSSILEGVPFINGSPQNTFVPGCIELAERHGAFIG
GDDFKSGQTKMKSALVDFLINAGIKLTSIASYNHLGNNDGKNLSSQRQFR
SKEISKSNVVDDMVEANTVLYKPGEHPDHIVVIKYVPAVGDSKRAMDEYH
GEIFLGGHQTISIANVCEDSLLASPLIIDLVIVAELMTRIQWRLHKEDAT
EADWKYFHSVLSILSYMLKAPMTPPGTPVVNALAKQRAAMANIFRACLGL
DPENDMTLEHKLF
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 chain9f2k Chain A Residue 601 [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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PDB9f2k Disorder-to-order active site capping regulates the rate-limiting step of the inositol pathway
Resolution2.48 Å
Binding residue
(original residue number in PDB)		G103 N104 N105 D177 I178 S213 R227 T266 A267 N268 T269 G317 D342 F343 S345 N377 D378 K391 D458 A462
Binding residue
(residue number reindexed from 1)		G64 N65 N66 D138 I139 S174 R188 T227 A228 N229 T230 G278 D303 F304 S306 N338 D339 K352 D419 A423
Annotation score1
External links