Structure of PDB 6i4i Chain A Binding Site BS01

Receptor Information
>6i4i Chain A (length=352) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQALVVDNGSGNVKAGVAGDDAPRSVFPSIVGRPKNPDAYVGDEAQTKRG
ILTLKYPIEHGIVTNWDDMEKIWHHTFYNELRAAPEEHPVLLTEAPLNPK
GNRERMTQIMFESFNVPAMYVAIQAVLSLYSSGRTTGIVLDSGDGVSHTV
PIYEGYALPHAIMRLDLAGRDLTEYLMKILHERGYGFSTSAEKEIVRDIK
EKLCYIALNFDEEMKTSEQSSDIEKSYELPDGNIITVGNERFRCPEALFQ
PSFLGKEAAGIHTTTFNSIKKCDVDIRKDLYGNIVLSGGTTMYEGIGERL
TRDITTLAPSTMKIKVVAPPERKYSVWIGGSILSSLSTFQQMWITKEEYD
ES
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 chain6i4i 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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PDB6i4i Atomic view into Plasmodium actin polymerization, ATP hydrolysis, and fragmentation.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G14 G16 N17 K19 G157 D158 G183 R211 K214 E215 G302 G303 T304 M306 Y307 K337
Binding residue
(residue number reindexed from 1)		G9 G11 N12 K14 G143 D144 G169 R197 K200 E201 G288 G289 T290 M292 Y293 K323
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

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6i4i, PDBe:6i4i, PDBj:6i4i
PDBsum6i4i
PubMed31199804
UniProtQ8I4X0|ACT1_PLAF7 Actin-1 (Gene Name=ACT1)

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