Structure of PDB 8trn Chain B Binding Site BS01

Receptor Information
>8trn Chain B (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 ID9UE
InChIInChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1
InChIKeyGQWYWHOHRVVHAP-DHKPLNAMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)Cc2c3ccccc3[nH]c2Br)c4ccc(cc4)O)C
CACTVS 3.385C[CH]1C[CH](C)C=C(C)C[CH](C)C(=O)N[CH](C)C(=O)N(C)[CH](Cc2c(Br)[nH]c3ccccc23)C(=O)N[CH](CC(=O)O1)c4ccc(O)cc4
OpenEye OEToolkits 2.0.6C[C@@H]\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)Cc2c3ccccc3[nH]c2Br)c4ccc(cc4)O)C
CACTVS 3.385C[C@H]1C[C@@H](C)\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4
FormulaC36 H45 Br N4 O6
NameJasplakinolide
ChEMBLCHEMBL257166
DrugBank
ZINCZINC000028108899
PDB chain8trn Chain A Residue 403 [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)		I76 R178
Binding residue
(residue number reindexed from 1)		I71 R173
Annotation score1
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

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

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