Chlorine in PDB 3kqo: Crystal Structure of Hpnmt in Complex Adohcy and 6-Chloropurine

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

The structure of Crystal Structure of Hpnmt in Complex Adohcy and 6-Chloropurine, PDB code: 3kqo 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)	47.13 / 2.40
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.267, 94.267, 188.956, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 27.9

The binding sites of Chlorine atom in the Crystal Structure of Hpnmt in Complex Adohcy and 6-Chloropurine (pdb code 3kqo). 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-Chloropurine, PDB code: 3kqo:
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-Chloropurine


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-Chloropurine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl290 b:48.5 occ:1.00 CL01 A:ES4290 0.0 48.5 1.0 C02 A:ES4290 1.8 43.5 1.0 N03 A:ES4290 2.7 45.4 1.0 C10 A:ES4290 2.8 39.5 1.0 N09 A:ES4290 3.2 41.2 1.0 CG2 A:VAL53 3.7 36.2 1.0 O A:HOH2329 3.9 37.6 1.0 CG1 A:VAL53 3.9 20.2 1.0 NZ A:LYS57 3.9 32.2 1.0 CG2 A:VAL272 4.0 30.5 1.0 C04 A:ES4290 4.0 46.2 1.0 C06 A:ES4290 4.0 44.8 1.0 CE A:MET258 4.2 62.1 1.0 CZ A:PHE182 4.2 38.2 1.0 OD1 A:ASN39 4.3 38.2 1.0 CE2 A:PHE182 4.4 33.2 1.0 CB A:VAL53 4.4 34.1 1.0 NH1 A:ARG44 4.5 25.6 1.0 N05 A:ES4290 4.5 48.0 1.0 C08 A:ES4290 4.5 41.9 1.0 CE A:LYS57 4.6 38.1 1.0 CD A:ARG44 4.8 31.1 1.0 SD A:MET258 4.8 38.2 1.0 N07 A:ES4290 4.9 44.4 1.0 CD A:LYS57 5.0 42.5 1.0

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


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-Chloropurine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl290 b:41.3 occ:1.00 CL01 B:ES4290 0.0 41.3 1.0 C02 B:ES4290 1.8 43.9 1.0 N03 B:ES4290 2.7 49.6 1.0 C10 B:ES4290 2.8 39.0 1.0 N09 B:ES4290 3.2 38.9 1.0 CG2 B:VAL53 3.6 28.0 1.0 CE B:LYS57 3.7 31.3 1.0 CE B:MET258 3.9 33.5 1.0 O B:HOH2045 3.9 41.8 1.0 NZ B:LYS57 3.9 35.5 1.0 CG2 B:VAL272 3.9 28.6 1.0 CG1 B:VAL53 4.0 22.7 1.0 C04 B:ES4290 4.0 46.4 1.0 C06 B:ES4290 4.0 39.6 1.0 CZ B:PHE182 4.3 38.4 1.0 CB B:VAL53 4.4 30.9 1.0 CE2 B:PHE182 4.4 37.1 1.0 OD1 B:ASN39 4.5 43.1 1.0 N05 B:ES4290 4.5 42.7 1.0 C08 B:ES4290 4.6 36.4 1.0 NH1 B:ARG44 4.6 22.6 1.0 CD B:ARG44 4.7 31.3 1.0 SD B:MET258 4.9 42.6 1.0 N07 B:ES4290 4.9 40.2 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