Chlorine in PDB 3kpy: Crystal Structure of Hpnmt in Complex Adohcy and 6-Chlorooxindole

All present enzymatic activity of Crystal Structure of Hpnmt in Complex Adohcy and 6-Chlorooxindole:
2.1.1.28;

The structure of Crystal Structure of Hpnmt in Complex Adohcy and 6-Chlorooxindole, PDB code: 3kpy 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)	45.56 / 2.40
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	93.908, 93.908, 188.615, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 27.1

The binding sites of Chlorine atom in the Crystal Structure of Hpnmt in Complex Adohcy and 6-Chlorooxindole (pdb code 3kpy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Hpnmt in Complex Adohcy and 6-Chlorooxindole, PDB code: 3kpy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Hpnmt in Complex Adohcy and 6-Chlorooxindole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hpnmt in Complex Adohcy and 6-Chlorooxindole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl290 b:75.9 occ:1.00 CL01 A:ES2290 0.0 75.9 1.0 C02 A:ES2290 1.8 67.8 1.0 OE2 A:GLU219 2.8 30.4 1.0 C11 A:ES2290 2.8 67.2 1.0 C03 A:ES2290 2.8 57.1 1.0 O A:HOH2311 3.2 56.9 1.0 O A:HOH2292 3.4 25.3 1.0 OE1 A:GLU219 3.5 47.0 1.0 CG A:TYR222 3.5 35.2 1.0 CD A:GLU219 3.5 38.8 1.0 CD2 A:TYR222 3.6 28.9 1.0 O A:HOH2291 3.6 40.7 1.0 CB A:TYR222 3.8 37.6 1.0 CD1 A:TYR222 3.9 42.7 1.0 CE2 A:TYR222 4.1 32.5 1.0 C10 A:ES2290 4.1 65.4 1.0 C04 A:ES2290 4.1 54.2 1.0 CE1 A:TYR222 4.4 35.2 1.0 CZ A:TYR222 4.4 32.8 1.0 OD2 A:ASP267 4.6 30.7 1.0 C05 A:ES2290 4.7 56.5 1.0 CB A:ALA216 4.8 32.6 1.0 CD2 A:PHE182 4.8 38.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Hpnmt in Complex Adohcy and 6-Chlorooxindole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hpnmt in Complex Adohcy and 6-Chlorooxindole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl290 b:88.3 occ:1.00 CL01 B:ES2290 0.0 88.3 1.0 C02 B:ES2290 1.8 72.6 1.0 C11 B:ES2290 2.8 71.1 1.0 C03 B:ES2290 2.8 62.9 1.0 OE2 B:GLU219 2.8 37.6 1.0 OE1 B:GLU219 3.0 46.0 1.0 CD B:GLU219 3.3 42.5 1.0 O B:HOH2107 3.3 34.5 1.0 O B:HOH2134 3.4 38.5 1.0 O B:HOH2309 3.5 46.0 1.0 CG B:TYR222 3.7 37.9 1.0 CB B:TYR222 3.8 41.2 1.0 CD2 B:TYR222 3.9 38.0 1.0 C10 B:ES2290 4.1 74.0 1.0 C04 B:ES2290 4.2 58.2 1.0 CD1 B:TYR222 4.2 35.3 1.0 OD1 B:ASP267 4.3 37.1 1.0 CB B:ALA216 4.5 30.3 1.0 CE2 B:TYR222 4.5 41.0 1.0 C05 B:ES2290 4.7 68.4 1.0 CD2 B:PHE182 4.8 30.4 1.0 CE1 B:TYR222 4.8 32.1 1.0 CG B:GLU219 4.8 36.7 1.0 CB B:ASP267 4.8 30.4 1.0 CZ B:TYR222 4.9 42.7 1.0 CG B:ASP267 4.9 38.2 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