Structure of PDB 8kgt Chain A Binding Site BS01

Receptor Information
>8kgt Chain A (length=396) Species: 10497 (African swine fever virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFEISDFKEHAKKKSMWAGALNKVTISGLMGVFTEDEDLMALPIHRDHCP
ALLKIFDEIIVNATDHERACHNKTKKVTYIKISFDKGVFSCENDGPGIPI
AKHEQASLIAKRDVYVPEVASCHFLAGTNINKAKDCIKGGTNGVGLKLAM
VHSQWAILTTADGAQKYVQHINQRLDIIEPPTITPSREMFTRIELMPVYQ
ELGYAEPLSETEQADLSAWIYLRACQCAAYVGKGTTIYYNDKPCRTGSVM
ALAKMYTLLSAPNSTIHTATIKADAKPYSLHPLQVAAVVSPKFKKFEHVS
VINGVNCVKGEHVTFLKKTINEMVVKKFQQTITLRDSCSNIFIVIVGSIP
GIEWTGQRKDELSIAENVFKTHYSIPSSFLTSMTKSIVDILLQSIS
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8kgt 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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PDB8kgt Structure of African swine fever virus topoisomerase II in complex with dsDNA
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N64 H68 I100 A122 G129 T130 N131 G142 T143 N144 G145 V146 L148 K149
Binding residue
(residue number reindexed from 1)		N62 H66 I98 A120 G127 T128 N129 G140 T141 N142 G143 V144 L146 K147
Annotation score4
Enzymatic activity
Enzyme Commision number 5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).
External links