Structure of PDB 8hrb Chain Q Binding Site BS01

Receptor Information
>8hrb Chain Q (length=835) 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
LLVGCGSVSIFNQFVTELDREKFEQLISEYVAYMSVGRIESASHWANRCC
AVVANSPNDEKIGVFLGMVQLNRKSRQHMPGGYKKFNIDTENGLAKAAMA
SSLSTVASNNLMDFCSVFNLIGAIADISACRCERSAITNAFNKVIAQTTC
IVPPWSEAQDDATEFSDAITKVEQWLKNVNEIEIGIRPSALLIGKVWSRF
YFNLNNVADQHKTRLYRNAEHGRMASQSNAAKIMRFNVLAFLHAVLVEES
LYHSVSDREYIGEGLRLNPVTSVDEFEKKIKIIGEKLKADNKTWKNTHPL
FFLLISCPILHPFIFPVGGINCSVKALNKETSFNKLIDEIVGDKLLSDEE
WDYLTKNQQIFQNTITSLNSSTIVGASYDKDTPAR
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 chain8hrb Chain Q 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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PDB8hrb Molecular basis of RADAR anti-phage supramolecular assemblies.
Resolution3.78 Å
Binding residue
(original residue number in PDB)		D31 G81 K82 T83 T84 D222 R377
Binding residue
(residue number reindexed from 1)		D19 G52 K53 T54 T55 D187 R342
Annotation score4
External links