Structure of PDB 4m63 Chain E Binding Site BS01

Receptor Information
>4m63 Chain E (length=350) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AALVVDNGSGMCKAGFAGDDAPRAVFPSIVGRPGDEAQSKRGILYPIEHG
IVTNWDDMEKIWHHTFYNELRVAPEEHPVLLTEAPLNPKANREKMTQIMF
ETFNTPAMYVAIQAVLSLYASGRTTGIVLDSGDGVSHTVPIYEGYALPHA
ILRLDLAGRDLTDYLMKILTERGYSFTTTAEREIVRDIKEKLCYVALDFE
QEMATAASSSSLEKSYELPDGQVITIGNERFRCPEALFQPSFLGMEACGI
HETTYNSIMKCAAAIRKDLYANTVLSGGTTMYPGIADRMQKEITALAPST
MKIKIIAPPERKYSVWIGGSILASLSTFQQMWISKQEYDESGPSIVHRKC
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 chain4m63 Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m63 The Bacterial Effector VopL Organizes Actin into Filament-like Structures.
Resolution2.748 Å
Binding residue
(original residue number in PDB)		G13 S14 G15 K18 G156 D157 G182 K213 E214 G302 M305 Y306 K336
Binding residue
(residue number reindexed from 1)		G8 S9 G10 K13 G132 D133 G158 K189 E190 G278 M281 Y282 K312
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
Biological Process
GO:0000281 mitotic cytokinesis
GO:0006338 chromatin remodeling
GO:0007291 sperm individualization
GO:0030723 ovarian fusome organization
GO:0032507 maintenance of protein location in cell
GO:0035148 tube formation
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0031011 Ino80 complex
GO:0035060 brahma complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4m63, PDBe:4m63, PDBj:4m63
PDBsum4m63
PubMed24120140
UniProtP10987|ACT1_DROME Actin-5C (Gene Name=Act5C)

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