Structure of PDB 8ylt Chain D Binding Site BS01

Receptor Information

>8ylt Chain D (length=997) Species: 645657 (Bacillus subtilis subsp. natto BEST195) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KRYGEKLKEVFLMLDNNVVECIKEITESSRNGKLVFFVGAGVSTLSDYPQ
WWRLVDKYHEELYGSPKKGNYSSDEYLRIPQIFYNVKGEMAFDGILKDFF
QVDKPTNPIHDKILAMNPAHVITTNYDNLIDTACWKRGKYFSVISAEEDV
ANATSSRYLLKVHGDFRKGFKGENVVLKEDDYLNYDQNYPLISNLMKTII
ATHTIVFIGYGLGDYNINMLLNWVRKLQKDSFHKPFFIRTDPSPIENETL
IYYENKGLRIIDAASLIDSNEYDYLERYSAVMDLLIESQENKFITKDDEV
IDYIYGKISPLFALQYIRKIDLKHVFEYDYHFEVNGTVVRHKNKGFGYME
RFFELKESCDERSKLSKKQYERFNALFNFFEKNGVICMAKDAGTLNTSIE
INSLAYHGKYDVMKKFIEEQSVSIEDDYKKAFFLACLGRWEESYDLYSNI
ILNSIDESNGCVYYLSQINRYRIYQSITQAVTQFNGLGLLTFGRHYKPFT
DEFLARIEREMTNFNIDDLFNGMPFEFQKKYKILEFLSDNQFLYDDTVKL
FELTNKVRSEMSEGSYSFGMSSDIVVLLRLYDNLRFLYENCLWSVSFHEF
HQYIRNSMSLLIEKAEYERTRDIDELGFSFFGKKSGFFMEYYDFVNISRH
FKIDDIKNLERSCSIDKIRFGEQEKIEEYLVGIAEEITKQFSANGMNVVF
YTQFISEAKAALYFAKYVKLSEEGLGKIVKALLFYFPERDLDIGKRYVWL
ERLTKCNELPKSIISIIDDFLVLQAEKHIDQNYSEVSSNGLYSRDYGALI
KHFEKNFISKRLSEITLCLTQDKQKQIDFLFKLLPLLSTNAKSHLLSFKS
VENINDLMNGIRIGLIDEFTPEHEELIIEYLETRKVNYIVEKEKGIQTFS
SNDYMSTFGIWYFLEEINNSKMEEFIGMDDQYDFFVDPENFDYKKFIPSW
LKNYNDKLLGKIAGNKHMKHHVIEVLKERVKNSNDKRYLEILMNYFI

Ligand information

Ligand ID

NAD

InChI

InChI=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

InChIKey

BAWFJGJZGIEFAR-NNYOXOHSSA-N

SMILES

Software	SMILES
CACTVS 3.341	NC(=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 1.5.0	c1cc(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 3.341	NC(=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 1.5.0	c1cc(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

Formula

C21 H27 N7 O14 P2

Name

NICOTINAMIDE-ADENINE-DINUCLEOTIDE

PDB chain

8ylt Chain D Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	8ylt Structural insights into autoinhibition and activation of defense-associated sirtuin protein.
Resolution	3.09 Å
Binding residue (original residue number in PDB)	G49 T52 L53 Q58 W60 Y84 T248 D249 Y282 Y286
Binding residue (residue number reindexed from 1)	G41 T44 L45 Q50 W52 Y76 T240 D241 Y274 Y278
Annotation score	4

External links

PDB	RCSB:8ylt, PDBe:8ylt, PDBj:8ylt
PDBsum	8ylt
PubMed	39059542
UniProt	D4G637

[Back to BioLiP]