Structure of PDB 8hra Chain E Binding Site BS02

Receptor Information
>8hra Chain E (length=834) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIIINLFAPNLPGSTKEDDLIQKSLRDQLVESIRNSIAYNVFFVDGTRGA
GKTTFINSVVKSLNSVNIKCLPTIDPTKLPRHEPILVTVTARLNKMVSDK
LKGYWASNDYRKQKEQWQNHLAQLQRGLHLLTDKEYKPEYFSDALKLDAQ
LDYSIGGQDLSEIFEELVKRACEILDCKAILITFDDIDTQFDAGWDVLES
IRKFFNSRKLVVVATGDLRLYSQLIRGKQYENYSKTLLEQEKESVRLAER
GYMVEHLEQQYLLKLFPVQKRIQLKTMLQLVGEKGKAGKEEIKVKTEPGM
QDIDAIDVRQAIGDAVREGLNLREGSDADMYVNELLKQPVRLLMQVLQDF
YTKKYHATSLSVPNLLRNALYGSMLSSIYRAGLNYEQHRFGMDSLCKDIF
TYVKQDRDFNTGFYLRPQSESEALRNCSIYLASQVSENCQGSLSKFLQML
LVGCGSVSIFNQFVTELDREKFEQLISEYVAYMSVGRIESASHWANRCCA
VVANSPNDEKIGVFLGMVQLNRKSRQHMPGGYKKFNIDTENGLAKAAMAS
SLSTVASNNLMDFCSVFNLIGAIADISACRCERSAITNAFNKVIAQTTCI
VPPWSEAQDDATEFSDAITKVEQWLKNVNEIEIGIRPSALLIGKVWSRFY
FNLNNVADQHKTRLYRNAEHGRMASQSNAAKIMRFNVLAFLHAVLVEESL
YHSVSDREYIGEGLRLNPVTSVDEFEKKIKIIGEKLKADNKTWKNTHPLF
FLLISCPILHPFIFPVGGINCSVKALNKETSFNKLIDEIVGDKLLSDEEW
DYLTKNQQIFQNTITSLNSSTIVGASYDKDTPAR
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8hra Chain E Residue 1001 [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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PDB8hra Molecular basis of RADAR anti-phage supramolecular assemblies.
Resolution3.76 Å
Binding residue
(original residue number in PDB)		N22 D31 I33 G81 K82 T83 T84 D222 R377
Binding residue
(residue number reindexed from 1)		N10 D19 I21 G51 K52 T53 T54 D186 R341
Annotation score4
External links