Structure of PDB 5nrv Chain D Binding Site BS01

Receptor Information

>5nrv Chain D (length=131) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EYQDGKEFGIGDLVWGKIKGFSWWPAMVVSWKATSKRQAMSGMRWVQWFG
DGKFSEVSADKLVALGLFSQHFNLATFNKLVSYRKAMYHALEKARVRAGK
TFPDSLEDQLKPMLEWAHGGFKPTGIEGLKP

Ligand information

InChI=1S/C12H27NO/c1-3-9-13(10-4-2)11-7-5-6-8-12-14/h14H,3-12H2,1-2H3

NGLYVCQIAOHIJE-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CCCN(CCC)CCCCCCO

Formula

C12 H27 N O

Name

6-dipropylamino-1-hexanol

ZINC000001648968

PDB chain

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

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5nrv Targeting PWWP domain of DNA methyltransferase 3B for epigenetic cancer therapy: Identification and structural characterization of new potential protein-protein interaction inhibitors
Resolution	2.075 Å
Binding residue (original residue number in PDB)	I233 F236 W239 W263 D266 S270
Binding residue (residue number reindexed from 1)	I18 F21 W24 W48 D51 S55
Annotation score	1

Enzymatic activity

Enzyme Commision number

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

External links

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

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