Structure of PDB 3ukr Chain B Binding Site BS01

Receptor Information
>3ukr Chain B (length=193) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVVVDSGDGVTHICPVYEGFSLPHLTRRLDIAGRDITRYLIKLLLLRGYA
FNHSADFETVRMIKEKLCYVGYNIEQEQKLALETTVLVESYTLPDGRIIK
VGGERFEAPEALFQPHLINVEGVGVAELLFNTIQAADIDTRSEFYKHIVL
SGGSTMYPGLPSRLERELKQLYLERVLKGDVEKLSKFKIRIED
Ligand information
Ligand IDCKH
InChIInChI=1S/C18H17FN2O/c1-12-13(14-6-3-5-9-17(14)21-12)10-11-20-18(22)15-7-2-4-8-16(15)19/h2-9,21H,10-11H2,1H3,(H,20,22)
InChIKeyUXRKUKRXVWJFER-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccccc1C(=O)NCCc3c2ccccc2nc3C
OpenEye OEToolkits 1.7.6Cc1c(c2ccccc2[nH]1)CCNC(=O)c3ccccc3F
CACTVS 3.370Cc1[nH]c2ccccc2c1CCNC(=O)c3ccccc3F
FormulaC18 H17 F N2 O
Name2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
ChEMBL
DrugBank
ZINCZINC000000140482
PDB chain3ukr Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ukr Structural characterization and computer-aided optimization of a small-molecule inhibitor of the Arp2/3 complex, a key regulator of the actin cytoskeleton.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		Y202 A203 F204 D209 L246 P247 D248
Binding residue
(residue number reindexed from 1)		Y49 A50 F51 D56 L93 P94 D95
Annotation score1
Binding affinityMOAD: ic50=12uM
PDBbind-CN: -logKd/Ki=4.92,IC50=12uM
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
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Cellular Component
External links
PDB RCSB:3ukr, PDBe:3ukr, PDBj:3ukr
PDBsum3ukr
PubMed22623398
UniProtA7MB62|ARP2_BOVIN Actin-related protein 2 (Gene Name=ACTR2)

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