Structure of PDB 8cco Chain E Binding Site BS01

Receptor Information
>8cco Chain E (length=372) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVALVVDNGSGMVKSGLAGDDAPKCVFPSIVGRPKMPNIMIGMEQKECYV
GDEAQNKRGILTLKYPIEHGIVTNWDDMEKIWHHTFYNELRVSPEEHPVL
LTEAPLNPKTNREKMTQIMFETFDVPAMYVSIQAILSLYASGRTTGIVLD
SGDGVSHTVPIYEGYVLPHAINRIDMAGRDLTYHMMKLFTERGHTFTTTA
EREIVRDIKEKLCYIAMDYDEELKRSEEHSDEIEEIYELPDGNLITVGSE
RFRCPEALFNPTLIGRECPGLHITAYQSIMKCDIDIRKELYNNIVLSGGT
TMYNNIGERLTKEMTNLAPSSMKIKVIAPPERKYSVWIGGSILSSLSTFQ
QMWITKEEYEDSGPSIVHRKCF
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 chain8cco Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8cco Structure and function of Plasmodium actin II in the parasite mosquito stages.
Resolution3.28 Å
Binding residue
(original residue number in PDB)		G197 H198 T199 E205 L243
Binding residue
(residue number reindexed from 1)		G193 H194 T195 E201 L239
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0000146 microfilament motor activity
GO:0005200 structural constituent of cytoskeleton
GO:0005524 ATP binding
GO:0016787 hydrolase activity
Biological Process
GO:0007010 cytoskeleton organization
GO:0070360 symbiont-mediated actin polymerization-dependent cell-to-cell migration in host
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005884 actin filament

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8cco, PDBe:8cco, PDBj:8cco
PDBsum8cco
PubMed36877739
UniProtQ8ILW9|ACT2_PLAF7 Actin-2 (Gene Name=ACT2)

[Back to BioLiP]