Structure of PDB 3p8h Chain B Binding Site BS01

Receptor Information
>3p8h Chain B (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WSWESYLEEQKAITAPVSLFQDSQAVTHNKNGFKLGMKLEGIDPQHPSMY
FILTVAEVCGYRLRLHFDGYSECHDFWVNANSPDIHPAGWFEKTGHKLQP
PKGYFSWSQYLRSTRAQAAPKHLFVSQSHSPPPLGFQVGMKLEAVDRMNP
SLVCVASVTDVVDSRFLVHFDNWDDTYDYWCDPSSPYIHPVGWCQKQGKP
LTPPQDYPDPDNFCWEKYLEETGASAVPTWAFKVRPPHSFLVNMKLEAVD
RRNPALIRVASVEDVEDHRIKIHFDGWSHGYDFWIDADHPDIHPAGWCSK
TGHPLQPPLG
Ligand information
Ligand IDP8H
InChIInChI=1S/C15H20BrN3O/c16-13-9-12(10-17-11-13)15(20)19-7-3-14(4-8-19)18-5-1-2-6-18/h9-11,14H,1-8H2
InChIKeyCQERVFFAOOUFEQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c(cncc1Br)C(=O)N2CCC(CC2)N3CCCC3
CACTVS 3.370Brc1cncc(c1)C(=O)N2CCC(CC2)N3CCCC3
ACDLabs 12.01Brc1cc(cnc1)C(=O)N3CCC(N2CCCC2)CC3
FormulaC15 H20 Br N3 O
Name3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]pyridine
ChEMBLCHEMBL1235119
DrugBank
ZINCZINC000048551259
PDB chain3p8h Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p8h Small-molecule ligands of methyl-lysine binding proteins.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		D355 N358 C363 F379 W382 Y386
Binding residue
(residue number reindexed from 1)		D146 N149 C154 F170 W173 Y177
Annotation score1
Binding affinityBindingDB: IC50=21000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

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Biological Process
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Cellular Component
External links
PDB RCSB:3p8h, PDBe:3p8h, PDBj:3p8h
PDBsum3p8h
PubMed21417280
UniProtQ9Y468|LMBL1_HUMAN Lethal(3)malignant brain tumor-like protein 1 (Gene Name=L3MBTL1)

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