Structure of PDB 3ukr Chain A Binding Site BS01

Receptor Information
>3ukr Chain A (length=401) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLPACVVDCGTGYTKLGYAGNTEPQFIIPSCIAIKESVMKGVDDLDFFI
GDEAIEKPTYATKWPIRHGIVEDWDLMERFMEQVIFKYLRAEPEDHYFLL
TEPPLNTPENREYTAEIMFESFNVPGLYIAVQAVLALAASWTSRQVGERT
LTGTVIDSGDGVTHVIPVAEGYVIGSCIKHIPIAGRDITYFIQQLLRDRE
VGIPPEQSLETAKAVKERYSYVCPDLVKEFNKYDTDGSKWIKQYTGINAI
SKKEFSIDVGYERFLGPEIFFHPEFANPDFTQPISEVVDEVIQNCPIDVR
RPLYKNIVLSGGSTMFRDFGRRLQRDLKRTVDARLKLSEELSKPKPIDVQ
VITHHMQRYAVWFGGSMLASTPEFYQVCHTKKDYEEIGPSICRHNPVFGV
M
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)		L117 S188
Binding residue
(residue number reindexed from 1)		L105 S176
Annotation score1
Binding affinityPDBbind-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:0030030 cell projection organization
GO:0034314 Arp2/3 complex-mediated actin nucleation
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0060271 cilium assembly
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005885 Arp2/3 protein complex
GO:0035861 site of double-strand break
GO:0042995 cell projection

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ukr, PDBe:3ukr, PDBj:3ukr
PDBsum3ukr
PubMed22623398
UniProtP61157|ARP3_BOVIN Actin-related protein 3 (Gene Name=ACTR3)

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