Structure of PDB 7q8b Chain A Binding Site BS01

Receptor Information
>7q8b Chain A (length=370) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSIVCDNGSGMVKAGFSGDDAPRHVFPSIVGRPKNMQAMMGSANKTVYVG
DEAQSKRGVLSLKYPIEHGIVTNWDDMEKIWHHTFYNELRVNPEQHNVLL
TEAPMNPKQNREKMTQIMFETFNVPSLYIGIQAVLSLYSSGRTTGIVLDA
GDGVTHTVPIYEGYSLPHAVRRVDMAGRDLTEYLMKIMMETGTTFTTTAE
KEIVRNVKEQLCYVALDFEEEMTNSAKSANEEAFELPDGNVMMVGNQRFR
CPEVLFKPSLIGLDEAPGFPEMVYQSINKCDIDVRRELYGNIVLSGGSTM
FLNLPERLAKEISNLAPSSIKPKVVAPPERKYSVWIGGSILSSLTTFQTM
WVKKSEYDESGPSIVHNKCF
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 chain7q8b Chain A Residue 802 [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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PDB7q8b Structural basis of rapid actin dynamics in the evolutionarily divergent Leishmania parasite.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		G13 M16 K18 G156 D157 K213 E214 G302 F306 K336
Binding residue
(residue number reindexed from 1)		G8 M11 K13 G151 D152 K208 E209 G297 F301 K331
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:7q8b, PDBe:7q8b, PDBj:7q8b
PDBsum7q8b
PubMed35705539
UniProtP45520|ACT_LEIMA Actin

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