Structure of PDB 6i4m Chain A Binding Site BS01

Receptor Information
>6i4m Chain A (length=358) Species: 5823 (Plasmodium berghei ANKA) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IALVVDNGSGMVKSGLAGDDAPKCVFPSIIGIPCYVGDEAQNKRGILTLK
YPIEHGIVTNWDDMEKIWRHTFFNELRVSPEEHPVLLTEAPLNPKTNREK
MTQIMFESFDVPAMYVSIQAILSLYASGRTTGIVLDSGDGVTHTVPIYEG
YVLPHAINRTDMAGRDLTYYMMKLFTERGYTFTTTAEREIVRDIKEKLCY
IALDYDEELKKSEERTEEVEEMYELPDGNLITVGSERFRCPEALFNPSLI
GRECPGLHITAYQSIMKCDIDIRKELYNNIVLSGGTTMYNYIGERLTNEM
TSLAPPSMKIKVIAPPERKYSVWIGGSILSSLSTFQKMWITKEEYDESGP
SIVHRKCF
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 chain6i4m Chain A Residue 401 [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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PDB6i4m Atomic view into Plasmodium actin polymerization, ATP hydrolysis, and fragmentation.
Resolution1.873 Å
Binding residue
(original residue number in PDB)		G13 S14 G15 M16 K18 G156 D157 G182 R210 K213 E214 G302 G303 T304 M306 Y307 K337
Binding residue
(residue number reindexed from 1)		G8 S9 G10 M11 K13 G138 D139 G164 R192 K195 E196 G284 G285 T286 M288 Y289 K319
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0035891 exit from host cell
GO:0044129 positive regulation of development of symbiont in host
GO:0044782 cilium organization
GO:0048232 male gamete generation
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6i4m, PDBe:6i4m, PDBj:6i4m
PDBsum6i4m
PubMed31199804
UniProtQ4YU79|ACT2_PLABA Actin-2 (Gene Name=ACT2)

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