Structure of PDB 3dxk Chain A Binding Site BS01

Receptor Information
>3dxk Chain A (length=397) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGRLPACVVDCGTGYTKLGYAGNTEPQFIIPSCIAIKESVMKGVDDLDFF
IGDEAIEKPTYATKWPIRHGIVEDWDLMERFMEQVIFKYLRAEPEDHYFL
LTEPPLNTPENREYTAEIMFESFNVPGLYIAVQAVLALAASWTSRERTLT
GTVIDSGDGVTHVIPVAEGYVIGSCIKHIPIAGRDITYFIQQLLRDREVG
IPPEQSLETAKAVKERYSYVCPDLVKEFNKYDTDGSKWIKQYTGINAISK
KFSIDVGYERFLGPEIFFHPEFANPDFTQPISEVVDEVIQNCPIDVRRPL
YKNIVLSGGSTMFRDFGRRLQRDLKRTVDARLKLSEELSKPKPIDVQVIT
HHMQRYAVWFGGSMLASTPEFYQVCHTKKDYEEIGPSICRHNPVFGV
Ligand information
Ligand IDN23
InChIInChI=1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)
InChIKeyACAKNPKRLPMONU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c2ccccc2[nH]1)CCNC(=O)c3cccs3
ACDLabs 10.04O=C(NCCc2c1ccccc1nc2C)c3sccc3
CACTVS 3.341Cc1[nH]c2ccccc2c1CCNC(=O)c3sccc3
FormulaC16 H16 N2 O S
NameN-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide
ChEMBLCHEMBL1234574
DrugBankDB08235
ZINCZINC000000140471
PDB chain3dxk Chain B Residue 395 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dxk Characterization of two classes of small molecule inhibitors of Arp2/3 complex
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L117 S188
Binding residue
(residue number reindexed from 1)		L106 S174
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.33,Kd=470nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3dxk, PDBe:3dxk, PDBj:3dxk
PDBsum3dxk
PubMed19648907
UniProtP61157|ARP3_BOVIN Actin-related protein 3 (Gene Name=ACTR3)

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