Chlorine in PDB 3kqw: Crystal Structure of Hpnmt in Complex Adohcy and 5-Chlorobenzimidazole

All present enzymatic activity of Crystal Structure of Hpnmt in Complex Adohcy and 5-Chlorobenzimidazole:
2.1.1.28;

The structure of Crystal Structure of Hpnmt in Complex Adohcy and 5-Chlorobenzimidazole, PDB code: 3kqw 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)	19.32 / 2.49
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.405, 94.405, 189.535, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 26.2

The binding sites of Chlorine atom in the Crystal Structure of Hpnmt in Complex Adohcy and 5-Chlorobenzimidazole (pdb code 3kqw). 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 5-Chlorobenzimidazole, PDB code: 3kqw:
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 5-Chlorobenzimidazole


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 5-Chlorobenzimidazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl290 b:79.2 occ:1.00 CL01 A:ES9290 0.0 79.2 1.0 C02 A:ES9290 1.8 62.0 1.0 C10 A:ES9290 2.8 59.7 1.0 C03 A:ES9290 2.8 58.3 1.0 CE A:MET258 3.1 98.6 1.0 NH1 A:ARG44 3.4 44.5 1.0 CZ A:ARG44 3.7 49.9 1.0 SD A:MET258 3.8 53.2 1.0 NE A:ARG44 3.9 52.1 1.0 CD A:ARG44 3.9 46.0 1.0 CG1 A:VAL53 4.0 30.1 1.0 C04 A:ES9290 4.1 57.7 1.0 C09 A:ES9290 4.1 72.7 1.0 CG2 A:VAL53 4.1 36.3 1.0 CG1 A:VAL269 4.3 69.2 1.0 CG2 A:VAL272 4.4 40.0 1.0 CB A:VAL53 4.4 44.9 1.0 NH2 A:ARG44 4.4 43.2 1.0 C05 A:ES9290 4.6 67.2 1.0 CG A:ARG44 4.8 53.8 1.0 OD1 A:ASN39 5.0 46.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Hpnmt in Complex Adohcy and 5-Chlorobenzimidazole


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 5-Chlorobenzimidazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl290 b:90.9 occ:1.00 CL01 B:ES9290 0.0 90.9 1.0 C02 B:ES9290 1.8 48.7 1.0 C10 B:ES9290 2.8 64.5 1.0 C03 B:ES9290 2.8 51.5 1.0 CE B:MET258 3.2 84.7 1.0 SD B:MET258 3.4 59.7 1.0 CZ B:ARG44 3.6 52.6 1.0 NH1 B:ARG44 3.6 39.0 1.0 NE B:ARG44 3.8 43.5 1.0 NH2 B:ARG44 4.1 51.0 1.0 C04 B:ES9290 4.1 57.4 1.0 C09 B:ES9290 4.1 69.6 1.0 CD B:ARG44 4.1 40.5 1.0 CG1 B:VAL269 4.2 54.3 1.0 CG1 B:VAL53 4.2 36.8 1.0 CG2 B:VAL53 4.2 34.9 1.0 CG2 B:VAL272 4.3 35.7 1.0 CB B:VAL53 4.6 42.5 1.0 C05 B:ES9290 4.6 59.7 1.0 CG B:MET258 4.7 63.5 1.0 CG B:ARG44 4.8 51.0 1.0 CG2 B:VAL269 4.9 37.8 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