Structure of PDB 8suw Chain O Binding Site BS01

Receptor Information
>8suw Chain O (length=585) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKLTEISAIGYVVGLEGERIRINLHEGLQGRLASHRKGVSSVTQPGDLIG
FDAGNILVVARVTDMAFVEIPLRQIIAYAIGFVKRELNGYVFISEDWRLP
ALGSSAVPLTSDFLNIIYSIDKEELPKAVELGVDSRTKTVKIFASVDKLL
SRHLAVLGSTGYGKSNFNALLTRKVSEKYPNSRIVIFDINGEYAQAFTGI
PNVKHTILGESPNVDSLEKKQQKGELYSEEYYCYKKIPYQALGFAGLIKL
LRPSDKTQLPALRNALSAINRTHFKSRNIYLEKDDGETFLLYDDCRDTNQ
SKLAEWLDLLRRRRLKRTNVWPPFKSLATLVAEFGCVAADRSNGSKRDAF
GFSNVLPLVKIIQQLAEDIRFKSIVNLNGGGELADGGTHWDKAMSDEVDY
FFGKEKGQENDWNVHIVNMKNLAQDHAPMLLSALLEMFAEILFRRGQERS
YPTVLLLEEAHHYLRDPYAEIDSQIKAYERLAKEGRKFKCSLIVSTQRPS
ELSPTVLAMCSNWFSLRLTNERDLQALRYAMESGNEQILKQISGLPRGDA
VAFGSAFNLPVRISINQARPGPKSSDAVFSEEWAN
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8suw Chain O Residue 701 [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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PDB8suw Assembly-mediated activation of the SIR2-HerA supramolecular complex for anti-phage defense.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		T179 G180 Y181 G182 K183 S184 N185 R566 Q586
Binding residue
(residue number reindexed from 1)		T160 G161 Y162 G163 K164 S165 N166 R547 Q567
Annotation score4
External links