Structure of PDB 7aln Chain B Binding Site BS01

Receptor Information
>7aln Chain B (length=370) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQALVVDNGSGNVKAGVAGDDAPRSVFPSIVGRPKNPGIMVGMEEKDAFV
GDEAQTKRGILTLKYPIEHGIVTNWDDMEKIWHHTFYNELRAAPEEHPVL
LTEAPLNPKGNRERMTQIMFESFNVPAMYVAIQAVLSLYSSGRTTGIVLD
SGDGVSHTVPIYEGYALPHAIMRLDLAGRDLTEYLMKILHERGYGFSTSA
EKEIVRDIKEKLCYIALNFDEEMKTSEQSSDIEKSYELPDGNIITVGNER
FRCPEALFQPSFLGKEAAGIHTTTFNSIKKCDVDIRKDLYGNIVLSGGTT
MYEGIGERLTRDITTLAPSTMKIKVVAPPERKYSVWIGGSILSSLSTFQQ
MWITKEEYDESGPSIVHRKC
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 chain7aln Chain B 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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PDB7aln The actomyosin interface contains an evolutionary conserved core and an ancillary interface involved in specificity.
Resolution3.77 Å
Binding residue
(original residue number in PDB)		G14 N17 G157 D158 K214 E215 G303 Y307 K337
Binding residue
(residue number reindexed from 1)		G9 N12 G152 D153 K209 E210 G298 Y302 K332
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005200 structural constituent of cytoskeleton
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0007010 cytoskeleton organization
GO:0009665 plastid inheritance
GO:0020014 schizogony
GO:0070360 symbiont-mediated actin polymerization-dependent cell-to-cell migration in host
GO:0085017 entry into host cell by a symbiont-containing vacuole
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005884 actin filament
GO:0015629 actin cytoskeleton

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7aln, PDBe:7aln, PDBj:7aln
PDBsum7aln
PubMed33767187
UniProtQ8I4X0|ACT1_PLAF7 Actin-1 (Gene Name=ACT1)

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