Structure of PDB 3a5n Chain C Binding Site BS01

Receptor Information
>3a5n Chain C (length=360) Species: 44689 (Dictyostelium discoideum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALVIDNGSGMCKAGFAGDDAPRAVFPSIVGRPRHDSYVGDEAQSKRGIL
TLKYPIEHGIVTNWDDMEKIWHHTFYNELRVAPEEHPVLLTEAALNPKAN
REKMTQIMFETFNTPAMYVAIQAVLSLYASGRTTGIVMDSGDGVSHTVPI
YEGYALPHAILRLDLAGRDLTDYMMKILTERGYSFTTTAAAAIVRDIKEK
LAYVALDFEAEMQTAASSSALEKSYELPDGQVITIGNERFRCPEALFQPS
FLGMESAGIHETTYNSIMKCDVDIRKDLYGNVVLSGGTTMFPGIADRMNK
ELTALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWISKEEYDES
GPSIVHRKCF
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 chain3a5n Chain C Residue 376 [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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PDB3a5n Structural basis for actin assembly, activation of ATP hydrolysis, and delayed phosphate release
Resolution2.36 Å
Binding residue
(original residue number in PDB)		G13 S14 G15 M16 K18 G156 D157 G158 V159 G182 R210 K213 E214 G302 M305 F306
Binding residue
(residue number reindexed from 1)		G8 S9 G10 M11 K13 G141 D142 G143 V144 G167 R195 K198 E199 G287 M290 F291
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:0017022 myosin binding
Biological Process
GO:0000281 mitotic cytokinesis
GO:0000902 cell morphogenesis
GO:0001778 plasma membrane repair
GO:0006897 endocytosis
GO:0006909 phagocytosis
GO:0006935 chemotaxis
GO:0006972 hyperosmotic response
GO:0007010 cytoskeleton organization
GO:0016192 vesicle-mediated transport
GO:0042331 phototaxis
GO:0051591 response to cAMP
Cellular Component
GO:0001891 phagocytic cup
GO:0005737 cytoplasm
GO:0005811 lipid droplet
GO:0005856 cytoskeleton
GO:0005884 actin filament
GO:0005911 cell-cell junction
GO:0005938 cell cortex
GO:0015629 actin cytoskeleton
GO:0030027 lamellipodium
GO:0030139 endocytic vesicle
GO:0030864 cortical actin cytoskeleton
GO:0031143 pseudopodium
GO:0031252 cell leading edge
GO:0032009 early phagosome
GO:0032010 phagolysosome
GO:0045335 phagocytic vesicle
GO:0060187 cell pole
GO:0061836 intranuclear rod
GO:0061851 leading edge of lamellipodium
GO:0070685 macropinocytic cup

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3a5n, PDBe:3a5n, PDBj:3a5n
PDBsum3a5n
PubMed20946985
UniProtP07830|ACT1_DICDI Major actin (Gene Name=act1)

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