Structure of PDB 4fl6 Chain B Binding Site BS01

Receptor Information
>4fl6 Chain B (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWCWASYLEEEKAVAVPAKLFKEHQSFPYNKNGFKVGMKLEGVDPEHQSV
YCVLTVAEVCGYRIKLHFDGYSDCYDFWVNADALDIHPVGWCEKTGHKLH
PPKGYKEEEFNWQTYLKTCKAQAAPKSLFENSGFRVGMKLEAVDKKNPSF
ICVATVTDMVDNRFLVHFDNWDESYDYWCEASSPHIHPVGWCKEHRRTLI
TPPGYPNVHFSWDKYLEETNSLPAPARAFKVKPPHGFQKKMKLEVVDKRN
PMFIRVATVADTDDHRVKVHFDGWNNCYDYWIDADSPDIHPVGWCSKTGH
PLQPPL
Ligand information
Ligand IDUWN
InChIInChI=1S/C32H43N5O2/c38-31(36-20-12-27(13-21-36)34-16-4-5-17-34)25-10-11-29(30(24-25)33-26-8-2-1-3-9-26)32(39)37-22-14-28(15-23-37)35-18-6-7-19-35/h1-3,8-11,24,27-28,33H,4-7,12-23H2
InChIKeyPQOOIERVZAXHBP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(N1CCC(CC1)N2CCCC2)c3ccc(C(=O)N4CC[CH](CC4)N5CCCC5)c(Nc6ccccc6)c3
CACTVS 3.370O=C(N1CCC(CC1)N2CCCC2)c3ccc(C(=O)N4CC[C@H](CC4)N5CCCC5)c(Nc6ccccc6)c3
ACDLabs 12.01O=C(N2CCC(N1CCCC1)CC2)c4ccc(c(Nc3ccccc3)c4)C(=O)N6CCC(N5CCCC5)CC6
OpenEye OEToolkits 1.7.6c1ccc(cc1)Nc2cc(ccc2C(=O)N3CCC(CC3)N4CCCC4)C(=O)N5CCC(CC5)N6CCCC6
FormulaC32 H43 N5 O2
Name[2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}
ChEMBLCHEMBL2426364
DrugBank
ZINCZINC000083253967
PDB chain4fl6 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4fl6 Discovery of a chemical probe for the L3MBTL3 methyllysine reader domain.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		D274 H277 F298 Y301 Y305 H330
Binding residue
(residue number reindexed from 1)		D44 H47 F68 Y71 Y75 H100
Annotation score1
Binding affinityBindingDB: Kd=120nM,IC50=49nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:4fl6, PDBe:4fl6, PDBj:4fl6
PDBsum4fl6
PubMed23292653
UniProtQ96JM7|LMBL3_HUMAN Lethal(3)malignant brain tumor-like protein 3 (Gene Name=L3MBTL3)

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