Structure of PDB 8zc9 Chain A Binding Site BS01

Receptor Information
>8zc9 Chain A (length=1000) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LESKRYGEKLKEVFLMLDNNVVECIKEITESSRNGKLVFFVGAGVSTLSD
YPQWWRLVDKYHEELYGSPKKGNYSSDEYLRIPQIFYNVKGEMAFDGILK
DFFQVDKPTNPIHDKILAMNPAHVITTNYDNLIDTACWKRGKYFSVISAE
EDVANATSSRYLLKVAGDFRKGFKGENVVLKEDDYLNYDQNYPLISNLMK
TIIATHTIVFIGYGLGDYNINMLLNWVRKLQKDSFHKPFFIRTDPSPIEN
ETLIYYENKGLRIIDAASLIDSNEYDYLERYSAVMDLLIESQENKFITKD
DEVIDYIYGKISPLFALQYIRKIDLKHVFEYDYHFEVNGTVVRHKNKGFG
YMERFFELKESCDERSKLSKKQYERFNALFNFFEKNGVICMAKDAGTLNT
SIEINSLAYHGKYDVMKKFIEEQSVSIEDDYKKAFFLACLGRWEESYDLY
SNIILNSIDESNGCVYYLSQINRYRIYQSITQAVTQFNGLGLLTFGRHYK
PFTDEFLARIEREMTNFNIDDLFNGMPFEFQKKYKILEFLSDNQFLYDDT
VKLFELTNKVRSEMSEGSYSFGMSSDIVVLLRLYDNLRFLYENCLWSVSF
HEFHQYIRNSMSLLIEKAEYERTRDIDELGFSFFGKKSGFFMEYYDFVNI
SRHFKIDDIKNLERSCSIDKIRFGEQEKIEEYLVGIAEEITKQFSANGMN
VVFYTQFISEAKAALYFAKYVKLSEEGLGKIVKALLFYFPERDLDIGKRY
VWLERLTKCNELPKSIISIIDDFLVLQAEKHIDQNYSEVSSNGLYSRDYG
ALIKHFEKNFISKRLSEITLCLTQDKQKQIDFLFKLLPLLSTNAKSHLLS
FKSVENINDLMNGIRIGLIDEFTPEHEELIIEYLETRKVNYIVEKEKGIQ
TFSSNDYMSTFGIWYFLEEINNSKMEEFIGMDDQYDFFVDPENFDYKKFI
PSWLKNYNDKLLGKIAGNKHMKHHVIEVLKERVKNSNDKRYLEILMNYFI
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 chain8zc9 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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PDB8zc9 The structural basis of the activation and inhibition of DSR2 NADase by phage proteins.
Resolution3.14 Å
Binding residue
(original residue number in PDB)		G49 L53 N78 Y79 Y84 G219 Y282 Y286
Binding residue
(residue number reindexed from 1)		G44 L48 N73 Y74 Y79 G214 Y277 Y281
Annotation score4
External links