Structure of PDB 5nrr Chain A Binding Site BS01

Receptor Information

>5nrr Chain A (length=135) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DSSEYQDGKEFGIGDLVWGKIKGFSWWPAMVVSWKATSKRQAMSGMRWVQ
WFGDGKFSEVSADKLVALGLFSQHFNLATFNKLVSYRKAMYHALEKARVR
AGKTFPSSLEDQLKPMLEWAHGGFKPTGIEGLKPN

Ligand information

InChI=1S/C10H23NO2/c1-2-6-11(8-10-13)7-4-3-5-9-12/h12-13H,2-10H2,1H3

XJBJEDGBRSPREH-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCN(CCCCCO)CCO
CACTVS 3.385	CCCN(CCO)CCCCCO

Formula

C10 H23 N O2

Name

5-[2-hydroxyethyl(propyl)amino]pentan-1-ol

ZINC000004578728

PDB chain

5nrr Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	5nrr Targeting PWWP domain of DNA methyltransferase 3B for epigenetic cancer therapy: Identification and structural characterization of new potential protein-protein interaction inhibitors
Resolution	1.7 Å
Binding residue (original residue number in PDB)	F236 W239 W263 D266 S297
Binding residue (residue number reindexed from 1)	F24 W27 W51 D54 S85
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.1.1.37: DNA (cytosine-5-)-methyltransferase.

External links

PDB	RCSB:5nrr, PDBe:5nrr, PDBj:5nrr
PDBsum	5nrr
PubMed
UniProt	Q9UBC3\|DNM3B_HUMAN DNA (cytosine-5)-methyltransferase 3B (Gene Name=DNMT3B)

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