Structure of PDB 3uku Chain A Binding Site BS01

Receptor Information
>3uku Chain A (length=399) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGRLPACVVDCGTGYTKLGYAGNTEPQFIIPSCIAIKEMKGVDDLDFFIG
DEAIEKPTYATKWPIRHGIVEDWDLMERFMEQVIFKYLRAEPEDHYFLLT
EPPLNTPENREYTAEIMFESFNVPGLYIAVQAVLALAASWTSRQVGERTL
TGTVIDSGDGVTHVIPVAEGYVIGSCIKHIPIAGRDITYFIQQLLRDREV
GIPPEQSLETAKAVKERYSYVCPDLVKEFNKYDTDGSKWIKQYTGINAIS
KKEFSIDVGYERFLGPEIFFHPEFANPDFTQPISEVVDEVIQNCPIDVRR
PLYKNIVLSGGSTMFRDFGRRLQRDLKRTVDARLKLSEELSKPKPIDVQV
ITHHMQRYAVWFGGSMLASTPEFYQVCHTKKDYEEIGPSICRHNPVFGV
Ligand information
Ligand IDC69
InChIInChI=1S/C17H16BrNO3S/c1-21-13-6-7-14(15(9-13)22-2)19-16(20)10-23-17(19)11-4-3-5-12(18)8-11/h3-9,17H,10H2,1-2H3/t17-/m0/s1
InChIKeyMVWNPZYLNLATCH-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(c(c1)OC)N2C(SCC2=O)c3cccc(c3)Br
CACTVS 3.370COc1ccc(N2[CH](SCC2=O)c3cccc(Br)c3)c(OC)c1
OpenEye OEToolkits 1.7.6COc1ccc(c(c1)OC)N2[C@@H](SCC2=O)c3cccc(c3)Br
CACTVS 3.370COc1ccc(N2[C@@H](SCC2=O)c3cccc(Br)c3)c(OC)c1
ACDLabs 12.01O=C2N(c1c(OC)cc(OC)cc1)C(SC2)c3cccc(Br)c3
FormulaC17 H16 Br N O3 S
Name(2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
ChEMBL
DrugBank
ZINCZINC000002949542
PDB chain3uku Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uku Structure of Arp2/3 complex with bound inhibitor CK-869
Resolution2.75 Å
Binding residue
(original residue number in PDB)		P77 E84 W86 M89 T113 N118 T126
Binding residue
(residue number reindexed from 1)		P64 E71 W73 M76 T100 N105 T113
Annotation score1
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:3uku, PDBe:3uku, PDBj:3uku
PDBsum3uku
PubMed
UniProtP61157|ARP3_BOVIN Actin-related protein 3 (Gene Name=ACTR3)

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