PDBsum entry 5k0c

Transferase

PDB id: 5k0c

Contents

Protein chains

215 a.a.

Ligands

NHE ×2

EDO ×2

6OZ ×2

Metals

_NA ×4

Waters ×393

PDB id:

5k0c

Name:

Transferase

Title:

Crystal structure of comt in complex with 2,4-dimethyl-5-[3-(2- phenylpropan-2-yl)-1h-pyrazol-5-yl]-1,3-thiazole

Structure:

Catechol o-methyltransferase. Chain: a, b. Engineered: yes

Source:

Rattus norvegicus. Norway rat. Organism_taxid: 10116. Gene: comt. Expressed in: escherichia coli bl21(de3). Expression_system_taxid: 469008.

Resolution:

1.95Å R-factor: 0.179 R-free: 0.231

Authors:

A.Ehler,R.M.Rodriguez-Sarmiento,M.G.Rudolph

Key ref:

C.Lerner et al. (2016). Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J Med Chem, 59, 10163-10175. PubMed id: 27685665 DOI: 10.1021/acs.jmedchem.6b00927

Date:

17-May-16 Release date: 07-Sep-16

Protein chains

P22734  (COMT_RAT) -  Catechol O-methyltransferase from Rattus norvegicus

Seq: 264 a.a.

Struc: 215 a.a.*

* PDB and UniProt seqs differ at 3 residue positions (black crosses)

Enzyme reactions

• Enzyme class: E.C.2.1.1.6 - catechol O-methyltransferase.
• Reaction: a catechol + S-adenosyl-L-methionine = a guaiacol + S-adenosyl-L- homocysteine + H⁺

catechol (Bound ligand (Het Group name = NHE) matches with 40.00% similarity) + S-adenosyl-L-methionine = guaiacol (Bound ligand (Het Group name = EDO) matches with 44.44% similarity) + S-adenosyl-L- homocysteine + H(+)

Molecule diagrams generated from .mol files obtained from the KEGG ftp site

reference

DOI no: 10.1021/acs.jmedchem.6b00927

J Med Chem 59:10163-10175 (2016)

PubMed id: 27685665

Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.

C.Lerner, R.Jakob-Roetne, B.Buettelmann, A.Ehler, M.Rudolph, R.M.Rodríguez Sarmiento.

ABSTRACT

No abstract given.