Structure of PDB 8ja2 Chain A Binding Site BS01

Receptor Information

>8ja2 Chain A (length=387) Species: 10497 (African swine fever virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AFEISDFKEHAKKKSMWAGALNKVTISGLMGVFTEDEDLMALPIHRDHCP
ALLKIFDELIVNATDHERACHSKTKKVTYIKISFDKGVFSCENDGPGIPI
AKHEQASLIAKRDVYVPEVASCFFLAGTNINKAKDCIKGGTNGVGLKLAM
VHSQWAILTTADGAQKYVQQINQRLDIIEPPTITPSREMFTRIELMPVYQ
ELGYAEPLSETEQADLSAWIYLRACQCAAYVGKGTTIYYNDKPCRTGSVM
ALAKMYTLLSAPNSTIHTATIKADAKPYSLHPLQVAAVVSPKFKKFEHVS
IINGVNCVKGEHVTFLKKTINEMVIKKFQQSCSNIFVVIVGSIPGIEWTG
QRKDELSIAENVFKTHYSIPSSFLTSMTRSIVDILLQ

Ligand information

Ligand ID

ANP

InChI

InChI=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

InChIKey

PVKSNHVPLWYQGJ-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370	Nc1ncnc2n(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 12.01	O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0	c1nc(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

Formula

C10 H17 N6 O12 P3

Name

PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER

PDB chain

8ja2 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8ja2 ASFV Topoisomerase ATPase domain in complex with AMP-PNP and Mg2+
Resolution	1.73 Å
Binding residue (original residue number in PDB)	N64 H68 N95 A122 T130 N131 G142 T143 N144 G145 V146 G147 L148 K149 K368
Binding residue (residue number reindexed from 1)	N62 H66 N93 A120 T128 N129 G140 T141 N142 G143 V144 G145 L146 K147 K353
Annotation score	4

Enzymatic activity

Enzyme Commision number

5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).

External links

PDB	RCSB:8ja2, PDBe:8ja2, PDBj:8ja2
PDBsum	8ja2
PubMed	38418525
UniProt	Q00942\|TOP2_ASFB7 DNA topoisomerase 2 (Gene Name=TOP)

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