Structure of PDB 8hr9 Chain H Binding Site BS01

Receptor Information
>8hr9 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
AGKTTFINSVVKSLNSDQDDVKVNIKCLPTIDPTKLPRHEPILVTVTARL
NKMVSDKLKGYWASNDYRKQKEQWQNHLAQLQRGLHLLTDKEYKPEYFSD
ALKLDAQLDYSIGGQDLSEIFEELVKRACEILDCKAILITFDDIDTQFDA
GWDVLESIRKFFNSRKLVVVATGDLRLYSQLIRGKQYENYSKTLLEQEKE
SVRLAERGYMVEHLEQQYLLKLFPVQKRIQLKTMLQLVGEKGKAGKEEIK
VKTEPGMQDIDAIDVRQAIGDAVREGLNLREGSDADMYVNELLKQPVRLL
MQVLQDFYTKKYHATLSVPNLLRNALYGSMLSSIYRAGLNYEQHRFGMDS
LCKDIFTYVKQDRDFNTGFYLRPQSESEALRNCSIYLASQVSENCQGSLS
KFLQMLLVGCGSVSIFNQFVTELAEKFEQLISEYVAYMSVGRIESASHWA
NRCCAVVANSPNDEKIGVFLGMVQLNRKSRQHMPGGYKKFNIDTENGLAK
AAMASSLSTVASNNLMDFCSVFNLIGAIADISACRCERSAITNAFNKVIA
QTTCIVPPWSEATEFSDAITKVEQWLKNVNEIEIGIRPSALLIGKVWSRF
YFNLNNVADQHKTRLYRNAEHGRMASQSNAAKIMRFNVLAFLHAVLVEES
LYHSVSDREYIGEGLRLNPVTSVDEFEKKIKIIGEKLKADNKTWKNTHPL
FFLLISCPILHPFIFPVGGINCSVKALNKETSFNKLIDEIVGDKLLSDEE
WDYLTKNQQIFQNTITSLNSSTIVGASYDKDTPA
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 chain8hr9 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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PDB8hr9 Molecular basis of RADAR anti-phage supramolecular assemblies.
Resolution3.03 Å
Binding residue
(original residue number in PDB)		N22 T27 D31 L32 I33 G81 K82 T83 T84 D222 V376 R377 M380
Binding residue
(residue number reindexed from 1)		N10 T15 D19 L20 I21 G52 K53 T54 T55 D193 V347 R348 M351
Annotation score4
External links