Structure of PDB 7q8s Chain C Binding Site BS01

Receptor Information
>7q8s Chain C (length=359) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSIVCDNGSGMVKAGFSGDDAPRHVFPSIVGRPKKTVYVGDEAQSKRGVL
SLKYPIEHGIVTNWDDMEKIWHHTFYNELRVNPEQHNVLLTEAPMNPKQN
REKMTQIMFETFNVPSLYIGIQAVLSLYSSGRTTGIVLDAGDGVTHTVPI
YEGYSLPHAVRRVDMAGRDLTEYLMKIMMETGTTFTTTAEKEIVRNVKEQ
LCYVALDFEEEMTNSAKSANEEAFELPDGNVMMVGNQRFRCPEVLFKPSL
IGLDEAPGFPEMVYQSINKCDIDVRRELYGNIVLSGGSTMFLNLPERLAK
EISNLAPSSIKPKVVAPPERKYSVWIGGSILSSLTTFQTMWVKKSEYDES
GPSIVHNKC
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 chain7q8s Chain C Residue 600 [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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PDB7q8s Structural basis of rapid actin dynamics in the evolutionarily divergent Leishmania parasite.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		S14 G15 G156 D157 K213 E214 G302 F306 K336
Binding residue
(residue number reindexed from 1)		S9 G10 G141 D142 K198 E199 G287 F291 K321
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:7q8s, PDBe:7q8s, PDBj:7q8s
PDBsum7q8s
PubMed35705539
UniProtP45520|ACT_LEIMA Actin

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