Structure of PDB 8wyc Chain A Binding Site BS01

Receptor Information
>8wyc Chain A (length=952) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDNNVVECIKEITESSRNGKLVFFVGAGVSTLSDYPQWWRLVDKYHEELY
GSPKKGNYSSDEYLRIPQIFYNVKGEMAFDGILKDFFQVDKPTNPIHDKI
LAMNPAHVITTNYDNLIDTACWKRGKYFSVISAEEDVANATSSRYLLKVA
GDFRKGFKGENVVLKEDDYLNYDQNYPLISNLMKTIIATHTIVFIGYGLG
DYNINMLLNWVRKLQKDSFHKPFFIRTDPSPIENETLIYYENKGLRIIDA
ASLIDSNEYDYLERYSAVMDLLIESKDDEVIDYIYGKISPLFALQYIRKI
DLKHVFEYDYHFEVNGTVVRHKNKGFGYMERFFELKEERSKLSKKQYERF
NALFNFFEKNGVICMAKDSIEINSLAYHGKYDVMKKFIEEQSVSIEDDYK
KAFFLACLGRWEESYDLYSNIILNSIDESNGCVYYLSQINRYRIYQSITQ
AVTQFNGLGLLTFGRHYKPFTDEFLARIEREMTNFNIDDLFNGMPFEFQK
KYKILEFLSDNQFLYDDTVKLFELTNKVRSEMSEGSYSFGMSSDIVVLLR
LYDNLRFLYENCLWSVSFHEFHQYIRNSMSLLIEKAEYERTRDIDELGFF
MEYYDFVNISRHFKIDDIKNLERSCSIDKIRFGEQEKIEEYLVGIAEEIT
KQFSANGMNVVFYTQFISEAKAALYFAKYVKLSEEGLGKIVKALLFYFPE
RDLDIGKRYVWLERLTKCNELPKSIISIIDDFLVLQAEKHQNYSEVSSNG
LYSRDYGALIKHFEKNFISKRLSEITLCLTQDKQKQIDFLFKLLPLLSTN
AKSHLLSFKSVENINDLMNGIRIGLIDEFTPEHEELIIEYLETRKVNYIG
IQTFSSNDYMSTFGIWYFLEEINNSKMEEFIGMDDQYDFFVDPENFDYKK
FIPSWLKNYNDKLLGKIAGNKHMKHHVIEVLKERVKNSNDKRYLEILMNY
FI
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 chain8wyc Chain A Residue 1101 [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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PDB8wyc Structural basis for phage-mediated activation and repression of bacterial DSR2 anti-phage defense system.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Q58 W60 Y84 T248 D249 Y282 Y286
Binding residue
(residue number reindexed from 1)		Q37 W39 Y63 T227 D228 Y261 Y265
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links