Structure of PDB 3p8h Chain A Binding Site BS01

Receptor Information
>3p8h Chain A (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WSWESYLEEQKAITAPVSLFQDSQAVTHNKNGFKLGMKLEGIDPQHPSMY
FILTVAEVCGYRLRLHFDGYSECHDFWVNANSPDIHPAGWFEKTGHKLQP
PKGYKEEEFSWSQYLRSTRAQAAPKHLFVSQSHSPPPLGFQVGMKLEAVD
RMNPSLVCVASVTDVVDSRFLVHFDNWDDTYDYWCDPSSPYIHPVGWCQK
QGKPLTPPQDYPDPDNFCWEKYLEETGASAVPTWAFKVRPPHSFLVNMKL
EAVDRRNPALIRVASVEDVEDHRIKIHFDGWSHGYDFWIDADHPDIHPAG
WCSKTGHPLQPPL
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 A Residue 600 [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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PDB3p8h Small-molecule ligands of methyl-lysine binding proteins.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		D355 N358 L361 C363 F379 W382 Y386
Binding residue
(residue number reindexed from 1)		D150 N153 L156 C158 F174 W177 Y181
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.30,Kd=5uM
BindingDB: 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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