Structure of PDB 8hra Chain H Binding Site BS02

Receptor Information
>8hra Chain H (length=834) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIIINLFAPNLPGSTKEDDLIQKSLRDQLVESIRNSIAYRNVFFVDGTRG
AGKTTFINSVVKSLNSVNIKCLPTIDPTKLPRHEPILVTVTARLNKMVSD
KLKGYWASNDYRKQKEQWQNHLAQLQRGLHLLTDKEYKPEYFSDALKLDA
QLDYSIGGQDLSEIFEELVKRACEILDCKAILITFDDIDTQFDAGWDVLE
SIRKFFNSRKLVVVATGDLRLYSQLIRGKQYENYSKTLLEQEKESVRLAE
RGYMVEHLEQQYLLKLFPVQKRIQLKTMLQLVGEKGKAGKEEIKVKTEPG
MQDIDAIDVRQAIGDAVREGLNLREGSDADMYVNELLKQPVRLLMQVLQD
FYTKKYHATSLSVPNLLRNALYGSMLSSIYRAGLNYEQHRFGMDSLCKDI
FTYVKQDRDFNTGFYLRPQSESEALRNCSIYLASQVSENCQGSLSKFLQM
LLVGCGSVSIFNQFVTEDREKFEQLISEYVAYMSVGRIESASHWANRCCA
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 H 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 P24 D31 L32 I33 G79 G81 K82 T83 D222 D224 R377
Binding residue
(residue number reindexed from 1)		N10 P12 D19 L20 I21 G50 G52 K53 T54 D187 D189 R342
Annotation score4
External links