Structure of PDB 8c47 Chain A Binding Site BS01

Receptor Information
>8c47 Chain A (length=358) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSIVCDNGSGMVKAGFSGDDAPRHVFPSIVGRPKVYVGDEAQSKRGVLSL
KYPIEHGIVTNWDDMEKIWHHTFYNELRVNPEQHNVLLTEAPMNPKQNRE
KMTQIMFETFNVPSLYIGIQAVLSLYSSGRTTGIVLDAGDGVTHTVPIYE
GYSLPHAVRRVDMAGRDLTEYLMKIMMETGTTFTTTAEKEIVRNVKEQLC
YVALDFEEEMTNSAKSANEEAFELPDGNVMMVGNQRFRCPEVLFKPSLIG
LDEAPGFPEMVYQSINKCDIDVRRELYGNIVLSGGSTMFLNLPERLAKEI
SNLAPSSIKPKVVAPPERKYSVWIGGSILSSLTTFQTMWVKKSEYDESGP
SIVHNKCF
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 chain8c47 Chain A Residue 402 [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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PDB8c47 Leishmania profilin interacts with actin through an unusual structural mechanism to control cytoskeletal dynamics in parasites.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G13 S14 G15 K18 G156 D157 G158 V159 G182 K213 E214 G302 M305 F306
Binding residue
(residue number reindexed from 1)		G8 S9 G10 K13 G139 D140 G141 V142 G165 K196 E197 G285 M288 F289
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase activity
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8c47, PDBe:8c47, PDBj:8c47
PDBsum8c47
PubMed38340794
UniProtP45520|ACT_LEIMA Actin

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