Structure of PDB 8xrh Chain A Binding Site BS01

Receptor Information
>8xrh Chain A (length=389) Species: 10498 (African swine fever virus BA71V) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFEISDFKEHAKKKSMWAGALNKVTISGLMGVFTEDEDLMALPIHRDHCP
ALLKIFDELIVNATDHERACHSKTKKVTYIKISFDKGVFSCENDGPGIPI
AKHEQASLIAKRDVYVPEVASCFFLAGTNINKAKDCIKGGTNGVGLKLAM
VHSQWAILTTADGAQKYVQQINQRLDIIEPPTITPSREMFTRIELMPVYQ
ELGYAEPLSETEQADLSAWIYLRACQCAAYVGKGTTIYYNDKPCRTGSVM
ALAKMYTLLSAPNSTIHTATIKADAKPYSLHPLQVAAVVSPKFKKFEHVS
IINGVNCVKGEHVTFLKKTINEMVIKKFQQTDSCSNIFVVIVGSIPGIEW
TGQRKDELSIAENVFKTHYSIPSSFLTSMTRSIVDILLQ
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 chain8xrh 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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PDB8xrh The crystal structure of AsfvTopII ATPase domain in complex with AMPPNP
Resolution1.25 Å
Binding residue
(original residue number in PDB)		N64 H68 N95 A122 T130 G142 T143 N144 G145 V146 G147 L148 K149 Q366 K368
Binding residue
(residue number reindexed from 1)		N62 H66 N93 A120 T128 G140 T141 N142 G143 V144 G145 L146 K147 Q353 K355
Annotation score4
External links
PDB RCSB:8xrh, PDBe:8xrh, PDBj:8xrh
PDBsum8xrh
PubMed
UniProtQ00942|TOP2_ASFB7 DNA topoisomerase 2 (Gene Name=TOP)

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