Structure of PDB 8trn Chain A Binding Site BS01

Receptor Information
>8trn Chain A (length=367) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQALVVDNGSGNVKAGVAGDDAPRAVFPSIVGKPKNPGIMVGMEEKDCYV
GDEAQSKRGILTLKYPIEHGIVTNWDDMEKIWHHTFYNELRVAPEEHPVL
LTEAPLNPKANRERMTQIMFETFNVPAMYVAIQAVLSLYSSGRTTGIVLD
SGDGVSHTVPIYEGYALPHAIMRLDLAGRDLTEYMMKILHERGYGFTTSA
EKEIVRDIKEKLCYIALDFDEEMKAAEDSSDIEKSYELPDGNIITVGNER
FRCPEALFQPSFLGKEAAGVHRTTFDSIMKCDVDIRKDLYGNVVLSGGTT
MYEGIGERLTKELTSLAPSTMKIKVVAPPERKYSVWIGGSILSSLSTFQQ
MWITKEEYDESGPSIVH
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 chain8trn Chain A Residue 402 [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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PDB8trn Toxoplasma gondii actin filaments are tuned for rapid disassembly and turnover.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G14 N17 K19 D158 K214 E215 G303 Y307
Binding residue
(residue number reindexed from 1)		G9 N12 K14 D153 K209 E210 G298 Y302
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase activity
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8trn, PDBe:8trn, PDBj:8trn
PDBsum8trn
PubMed38418447
UniProtP53476|ACT_TOXGO Actin (Gene Name=ACT1)

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