Structure of PDB 8cdq Chain A Binding Site BS01

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 IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain8cdq Chain A Residue 909 [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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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)		N138 P139 K141 S193 G194 A195 G196 K197 T198 E199 N242 S245 S246 F471
Binding residue
(residue number reindexed from 1)		N137 P138 K140 S192 G193 A194 G195 K196 T197 E198 N241 S244 S245 F467
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

View graph for
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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