Structure of PDB 3ule Chain A Binding Site BS02

Receptor Information
>3ule Chain A (length=400) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGRLPACVVDCGTGYTKLGYAGNTEPQFIIPSCIAIKEVMKGVDDLDFFI
GDEAIEKPTYATKWPIRHGIVEDWDLMERFMEQVIFKYLRAEPEDHYFLL
TEPPLNTPENREYTAEIMFESFNVPGLYIAVQAVLALAASWTSRQVGERT
LTGTVIDSGDGVTHVIPVAEGYVIGSCIKHIPIAGRDITYFIQQLLRDRE
VGIPPEQSLETAKAVKERYSYVCPDLVKEFNKYDTDGSKWIKQYTGINAI
SKKEFSIDVGYERFLGPEIFFHPEFANPDFTQPISEVVDEVIQNCPIDVR
RPLYKNIVLSGGSTMFRDFGRRLQRDLKRTVDARLKLSEELSKPKPIDVQ
VITHHMQRYAVWFGGSMLASTPEFYQVCHTKKDYEEIGPSICRHNPVFGV
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 chain3ule Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ule Structure of Bos taurus Arp2/3 complex with bound inhibitor CK-869 and ATP
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E84 W86 M89 M93 T113 N118 T126
Binding residue
(residue number reindexed from 1)		E72 W74 M77 M81 T101 N106 T114
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:3ule, PDBe:3ule, PDBj:3ule
PDBsum3ule
PubMed
UniProtP61157|ARP3_BOVIN Actin-related protein 3 (Gene Name=ACTR3)

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