Structure of PDB 8cdq Chain A Binding Site BS03

Receptor Information
>8cdq Chain A (length=814) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVTNEEIKTASKIVRRVSNVEAFDKSGSVFKGYQIWTDISPTIENDPNIM
FVKCVVQQGSKKEKLTVVQIDPPGTGTPYDIDPTHAWNCNSQVDPMSFGD
IGLLNHTNIPCVLDFLKHRYLKNQIYTTAVPLIVAINPYKDLGNTTNEWI
RRYRDTADHTKLPPHVFTCAREALSNLHGVNKSQTIIVSGESGAGKTEAT
KQIMRYFASSKSGNMDLRIQTAIMAANPVLEAFGNAKTIRNNNSSRFGRF
MQLVISHEGGIRYGSVVAFLLEKSRIITQDDNERSYHIFYQFLKGANSTM
KSKFGLKGVTEYKLLNPNSTEVSGVDDVKDFEEVIESLKNMELSESDIEV
IFSIVAGILTLGNVRLIEKQESDAAAIMDEDMGVFNKACELMYLDPELIK
REILIKVTVAGGTKIEGRWNKNDAEVLKSSLCKAMYEKLFLWIIRHLNSR
IEPEGGFKTFMGMLDIFGFEVFKNNSLEQLFINITNEMLQKNFVDIVFER
ESKLYKDEGISTAELKYTSNKEVINVLCEKGKSVLSYLEDQCLAPGGTDE
KFVSSCATNLKENNKFTPAKVASNKNFIIQHTIGPIQYCAESFLLKNKDV
LRGDLVEVIKDSPNPIVQQLFEGQVIEKGKIAKGSLIGSQFLNQLTSLMN
LINSTEPHFIRCIKPNENKKPLEWCEPKILIQLHALSILEALVLRQLGYS
YRRTFEEFLYQYKFVDIAAAEDSSVENQNKCVNILKLSGLSESMYKIGKS
MVFLKQEGAKILTKIQREKLVEWENCVSVIEAAILKHKYKQKVNKNIPSL
LRVQAHIRKKMVAQ
Ligand information
Ligand IDKQ0
InChIInChI=1S/C18H19N3OS/c1-22-15-6-4-14(5-7-15)18(8-9-18)19-11-13-12-20-21-17(13)16-3-2-10-23-16/h2-7,10,12,19H,8-9,11H2,1H3,(H,20,21)
InChIKeyCXRMCTBDMZVPNE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CC2)NCc3c[nH]nc3c4cccs4
CACTVS 3.385COc1ccc(cc1)C2(CC2)NCc3c[nH]nc3c4sccc4
FormulaC18 H19 N3 O S
Name1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine
ChEMBL
DrugBank
ZINCZINC000012117037
PDB chain8cdq Chain A Residue 911 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cdq Mechanism of small molecule inhibition of Plasmodium falciparum myosin A informs antimalarial drug design.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		R247 F248 G249 L271 E273 I470 F471 E482 F485 T489
Binding residue
(residue number reindexed from 1)		R246 F247 G248 L270 E272 I466 F467 E478 F481 T485
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000146 microfilament motor activity
GO:0003774 cytoskeletal motor activity
GO:0003779 actin binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0051015 actin filament binding
Biological Process
GO:0007015 actin filament organization
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0015629 actin cytoskeleton
GO:0016020 membrane
GO:0016459 myosin complex
GO:0020039 pellicle
GO:0070258 inner membrane pellicle complex
GO:0160055 glideosome

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8cdq, PDBe:8cdq, PDBj:8cdq
PDBsum8cdq
PubMed37308472
UniProtQ8IDR3|MYOA_PLAF7 Myosin-A (Gene Name=MyoA)

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