Structure of PDB 8yik Chain A Binding Site BS01

Receptor Information
>8yik Chain A (length=379) Species: 561445 (African swine fever virus pig/Kenya/KEN-50/1950) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EISDFKEHAKKKSMWAGALNKVTISGLMGVFTEDEDLMALPIHRDHCPAL
LKIFDELIVNATDHEKVTYIKISFDKGVFSCENDGPGIPIVKHEQASLIA
KRDVYVPEVASCYFLAGTNINKAKDCIKGGTNGVGLKLAMVHSQWAILTT
ADGSQKYVQHINQRLDNIEPPTITPSREMFTRIELMPVYQELGYAQPLSE
TEQADLSAWIYLRACQCAAYVGKGTTIYYNDKPCSTSSVMALAKMYTLVT
APNSTIYTATIKADAKPYSLHPLQVAAVVSPKFKKFEHVSIINGVNCVKG
EHVTFLKKAINEMVVKKFQQDSCSNIFVVIVGSIPGIEWTGQRKDELSIA
ENVFKTHYSIPSSFLTSMTRSIVDILLQS
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 chain8yik Chain A Residue 501 [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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PDB8yik Structural basis for difunctional mechanism of m-AMSA against African swine fever virus pP1192R.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		N64 H68 N95 A122 T130 G142 T143 N144 G145 V146 G147 L148 K149 K368
Binding residue
(residue number reindexed from 1)		N60 H64 N83 A110 T118 G130 T131 N132 G133 V134 G135 L136 K137 K344
Annotation score4
External links