Bromine in PDB 3kqm: Crystal Structure of Hpnmt in Complex Adohcy and 4-Bromo-1H-Imidazole

All present enzymatic activity of Crystal Structure of Hpnmt in Complex Adohcy and 4-Bromo-1H-Imidazole:
2.1.1.28;

The structure of Crystal Structure of Hpnmt in Complex Adohcy and 4-Bromo-1H-Imidazole, PDB code: 3kqm was solved by N.Drinkwater, J.L.Martin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.44 / 2.40
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	93.780, 93.780, 188.661, 90.00, 90.00, 90.00
R / Rfree (%)	22.7 / 29.2

The binding sites of Bromine atom in the Crystal Structure of Hpnmt in Complex Adohcy and 4-Bromo-1H-Imidazole (pdb code 3kqm). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Hpnmt in Complex Adohcy and 4-Bromo-1H-Imidazole, PDB code: 3kqm:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Hpnmt in Complex Adohcy and 4-Bromo-1H-Imidazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Hpnmt in Complex Adohcy and 4-Bromo-1H-Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br290 b:54.2 occ:1.00 BR01 A:ES3290 0.0 54.2 1.0 C02 A:ES3290 1.9 49.2 1.0 N06 A:ES3290 2.9 43.0 1.0 C03 A:ES3290 3.0 43.9 1.0 CE A:MET258 3.6 48.5 1.0 NH1 A:ARG44 3.8 32.4 1.0 CE2 A:PHE182 3.9 41.4 1.0 CG2 A:VAL272 4.0 28.5 1.0 C05 A:ES3290 4.1 51.1 1.0 N04 A:ES3290 4.1 43.8 1.0 NZ A:LYS57 4.2 34.8 1.0 CG2 A:VAL269 4.2 41.4 1.0 CZ A:PHE182 4.3 41.0 1.0 CZ A:ARG44 4.6 39.5 1.0 CG2 A:VAL53 4.6 32.2 1.0 CD2 A:PHE182 4.6 44.4 1.0 CG1 A:VAL269 4.7 47.9 1.0 CB A:VAL269 5.0 45.7 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Hpnmt in Complex Adohcy and 4-Bromo-1H-Imidazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Hpnmt in Complex Adohcy and 4-Bromo-1H-Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Br290 b:49.0 occ:1.00 BR01 B:ES3290 0.0 49.0 1.0 C02 B:ES3290 1.9 51.0 1.0 N06 B:ES3290 2.9 51.1 1.0 C03 B:ES3290 3.0 42.2 1.0 CE B:MET258 3.8 31.2 1.0 CG2 B:VAL272 3.9 35.0 1.0 CE2 B:PHE182 4.0 37.1 1.0 NH1 B:ARG44 4.0 36.6 1.0 C05 B:ES3290 4.1 55.7 1.0 N04 B:ES3290 4.1 50.2 1.0 CG2 B:VAL269 4.3 39.5 1.0 CZ B:PHE182 4.3 36.9 1.0 NZ B:LYS57 4.4 44.8 1.0 CE B:LYS57 4.6 42.6 1.0 CG1 B:VAL269 4.6 41.0 1.0 CD2 B:PHE182 4.6 35.7 1.0 CG2 B:VAL53 4.6 32.7 1.0 CZ B:ARG44 4.8 47.1 1.0 OD1 B:ASN39 4.9 46.5 1.0 CB B:VAL269 5.0 41.7 1.0

N.Drinkwater, H.Vu, K.M.Lovell, K.R.Criscione, B.M.Collins, T.E.Prisinzano, S.A.Poulsen, M.J.Mcleish, G.L.Grunewald, J.L.Martin. Fragment-Based Screening By X-Ray Crystallography, Ms and Isothermal Titration Calorimetry to Identify Pnmt (Phenylethanolamine N-Methyltransferase) Inhibitors. Biochem.J. V. 431 51 2010.
ISSN: ISSN 0264-6021
PubMed: 20642456
DOI: 10.1042/BJ20100651