Structure of PDB 6i4d Chain A Binding Site BS01

Receptor Information
>6i4d Chain A (length=351) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVQALVVDNGSGNVKAGVAGDDAPRSVFPSIVGRPKDAFVGDEAQTKRGI
LTLKYPIEHGIVTNWDDMEKIWHHTFYNELRAAPEEHPVLLTEAPLNPKG
NRERMTQIMFESFNVPAMYVAIQAVLSLYSSGRTTGIVLDSGDGVSHTVP
IYEGYALPHAIMRLDLAGRDLTEYLMKILHERGYGFSTSAEKEIVRDIKE
KLCYIALNFDEEMKTSEQSSDIEKSYELPDGNIITVGNERFRCPEALFQP
SFLGKEAAGIHTTTFNSIKKCDVDIRKDLYGNIVLSGGTTMYEGIGERLT
RDITTLAPSTMKIKVVAPPERKYSVWIGGSILSSLSTFQQMWITKEEYDE
S
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6i4d 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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PDB6i4d Atomic view into Plasmodium actin polymerization, ATP hydrolysis, and fragmentation.
Resolution1.24 Å
Binding residue
(original residue number in PDB)		G14 S15 G16 N17 K19 G157 D158 G159 V160 G183 R211 K214 E215 G302 G303 T304 M306 Y307
Binding residue
(residue number reindexed from 1)		G10 S11 G12 N13 K15 G142 D143 G144 V145 G168 R196 K199 E200 G287 G288 T289 M291 Y292
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6i4d, PDBe:6i4d, PDBj:6i4d
PDBsum6i4d
PubMed31199804
UniProtQ8I4X0|ACT1_PLAF7 Actin-1 (Gene Name=ACT1)

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