Structure of PDB 8wwo Chain C Binding Site BS01

Receptor Information
>8wwo Chain C (length=398) Species: 10497 (African swine fever virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEAFEISDFKEHAKKKSMWAGALNKVTISGLMGVFTEDEDLMALPIHRDH
CPALLKIFDEIIVNATDHERACHNKTKKVTYIKISFDKGVFSCENDGPGI
PIAKHEQASLIAKRDVYVPEVASCHFLAGTNINKAKDCIKGGTNGVGLKL
AMVHSQWAILTTADGAQKYVQHINQRLDIIEPPTITPSREMFTRIELMPV
YQELGYAEPLSETEQADLSAWIYLRACQCAAYVGKGTTIYYNDKPCRTGS
VMALAKMYTLLSAPNSTIHTATIKADAKPYSLHPLQVAAVVSPKFKKFEH
VSVINGVNCVKGEHVTFLKKTINEMVVKKFQQTIKTTLRDSCSNIFIVIV
GSIPGIEWTGQRKDELSIAENVFKTHYSIPSSFLTSMTKSIVDILLQS
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 chain8wwo Chain C 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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PDB8wwo Crystal of the AFSV topoisomerase ATPase domain in complex with AMPPNP
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N64 H68 I100 A122 G129 T130 G142 T143 N144 G145 V146 G147 L148 K149 T193
Binding residue
(residue number reindexed from 1)		N64 H68 I100 A122 G129 T130 G142 T143 N144 G145 V146 G147 L148 K149 T193
Annotation score4
Enzymatic activity
Enzyme Commision number 5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).
External links