Structure of PDB 7jpn Chain B Binding Site BS01

Receptor Information
>7jpn Chain B (length=345) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGRKVVVCDNGTGFVKCGYAGSNFPEHIFPALVGVNYPMENGIVRNWDDM
KHLWDYTFGPEKLNIDTRNCKILLTEPPMNPTKNREKIVEVMFETYQFSG
VYVAIQAVLTLYAQGLLTGVVVDSGDGVTHICPVYEGFSLPHLTRRLDIA
GRDITRYLIKLLLLRGYAFNHSADFETVRMIKEKLCYVGYNIEQEQKLAL
ETTVLVESYTLPDGRIIKVGGERFEAPEALFQPHLINVEGVGVAELLFNT
IQAADIDTRSEFYKHIVLSGGSTMYPGLPSRLERELKQLYLERVLKGDVE
KLSKFKIRIEDPPRRKHMVFLGGAVLADIMKDKDNFWMTRQEYQE
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 chain7jpn Chain B Residue 502 [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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PDB7jpn Molecular mechanism of Arp2/3 complex inhibition by Arpin.
Resolution3.24 Å
Binding residue
(original residue number in PDB)		T15 G77 G160 R214 K217 E218 G306 M309 Y310
Binding residue
(residue number reindexed from 1)		T12 G42 G125 R179 K182 E183 G271 M274 Y275
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003779 actin binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0051015 actin filament binding
Biological Process
GO:0010592 positive regulation of lamellipodium assembly
GO:0034314 Arp2/3 complex-mediated actin nucleation
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:1905168 positive regulation of double-strand break repair via homologous recombination
GO:2001032 regulation of double-strand break repair via nonhomologous end joining
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005885 Arp2/3 protein complex
GO:0005938 cell cortex
GO:0035861 site of double-strand break
GO:0042995 cell projection

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7jpn, PDBe:7jpn, PDBj:7jpn
PDBsum7jpn
PubMed35110533
UniProtA7MB62|ARP2_BOVIN Actin-related protein 2 (Gene Name=ACTR2)

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