Structure of PDB 4fl6 Chain A Binding Site BS02

Receptor Information
>4fl6 Chain A (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWCWASYLEEEKAVAVPAKLFKEHQSFPYNKNGFKVGMKLEGVDPEHQSV
YCVLTVAEVCGYRIKLHFDGYSDCYDFWVNADALDIHPVGWCEKTGHKLH
PPKGYKEEEFNWQTYLKTCKAQAAPKSLFEVIPSGFRVGMKLEAVDKKNP
SFICVATVTDMVDNRFLVHFDNWDESYDYWCEASSPHIHPVGWCKEHRRT
LITPPGYPNVKHFSWDKYLEETNSLPAPARAFKVKPPHGFQKKMKLEVVD
KRNPMFIRVATVADTDDHRVKVHFDGWNNCYDYWIDADSPDIHPVGWCSK
TGHPLQPPL
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 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 D409 E410
Binding residue
(residue number reindexed from 1)		D44 H47 F68 Y71 Y75 H100 D174 E175
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
View graph for
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)

[Back to BioLiP]