Structure of PDB 8kgs Chain A Binding Site BS01

Receptor Information
>8kgs Chain A (length=403) 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
VINGVNCVKGEHVTFLKKTINEMVVKKFQQTIKDKNRKTTLRDSCSNIFI
VIVGSIPGIEWTGQRKDELSIAENVFKTHYSIPSSFLTSMTKSIVDILLQ
SIS
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain8kgs Chain A Residue 502 [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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PDB8kgs Structure of African swine fever virus topoisomerase II in complex with dsDNA
Resolution2.603 Å
Binding residue
(original residue number in PDB)		N64 H68 N95 I100 A122 T130 N131 G142 T143 N144 G145 V146 G147 L148 K149 K368
Binding residue
(residue number reindexed from 1)		N62 H66 N93 I98 A120 T128 N129 G140 T141 N142 G143 V144 G145 L146 K147 K366
Annotation score4
Enzymatic activity
Enzyme Commision number 5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).
External links