Structure of PDB 8hr9 Chain I Binding Site BS01

Receptor Information
>8hr9 Chain I (length=836) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIIINLFAPNLPGSTKEDDLIQKSLRDQLVESIRNSIAYGRNVFFVDGTR
GAGKTTFINSVVKSLNSDQDDVKVNIKCLPTIDPTKLPRHEPILVTVTAR
LNKMVSDKLKGYWASNDYRKQKEQWQNHLAQLQRGLHLLTDKEYKPEYFS
DALKLDAQLDYSIGGQDLSEIFEELVKRACEILDCKAILITFDDIDTQFD
AGWDVLESIRKFFNSRKLVVVATGDLRLYSQLIRGKQYENYSKTLLEQEK
ESVRLAERGYMVEHLEQQYLLKLFPVQKRIQLKTMLQLVGEKGKAGKEEI
KVKTEPGMQDIDAIDVRQAIGDAVREGLNLREGSDADMYVNELLKQPVRL
LMQVLQDFYTKKYHATSLSVPNLLRNALYGSMLSSIYRAGLNYEQHRFGM
DSLCKDIFTYVKQDRDFNTGFYLRPQSESEALRNCSIYLASQVSENCQGS
LSKFLQMLLVGCGSVSIFNQFVTELAEKFEQLISEYVAYMSVGRIESASH
WANRCCAVVANSPNDEKIGVFLGMVQLNRKSRQHMPGGYKKFNIDTENGL
AKAAMASSLSTVASNNLMDFCSVFNLIGAIADISACRCERSAITNAFNKV
IAQTTCIVPPWSEATEFSDAITKVEQWLKNVNEIEIGIRPSALLIGKVWS
RFYFNLNNVADQHKTRLYRNAEHGRMASQSNAAKIMRFNVLAFLHAVLVE
ESLYHSVSDREYIGEGLRLNPVTSVDEFEKKIKIIGEKLKADNKTWKNTH
PLFFLLISCPILHPFIFPVGGINCSVKALNKETSFNKLIDEIVGDKLLSD
EEWDYLTKNQQIFQNTITSLNSSTIVGASYDKDTPA
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 I Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8hr9 Molecular basis of RADAR anti-phage supramolecular assemblies.
Resolution3.03 Å
Binding residue
(original residue number in PDB)		N22 P24 D31 L32 I33 G79 G81 K82 T83 T84 D222 D224 V376 R377
Binding residue
(residue number reindexed from 1)		N10 P12 D19 L20 I21 G51 G53 K54 T55 T56 D194 D196 V348 R349
Annotation score4
External links