Chlorine in PDB 3kr1: Crystal Structure of Hpnmt in Complex Adohcy and 5-Chloro-1H- Benzo[D]Imidazol-2-Amine

All present enzymatic activity of Crystal Structure of Hpnmt in Complex Adohcy and 5-Chloro-1H- Benzo[D]Imidazol-2-Amine:
2.1.1.28;

The structure of Crystal Structure of Hpnmt in Complex Adohcy and 5-Chloro-1H- Benzo[D]Imidazol-2-Amine, PDB code: 3kr1 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)	42.30 / 2.30
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.054, 94.054, 189.440, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 24.9

The binding sites of Chlorine atom in the Crystal Structure of Hpnmt in Complex Adohcy and 5-Chloro-1H- Benzo[D]Imidazol-2-Amine (pdb code 3kr1). 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-Chloro-1H- Benzo[D]Imidazol-2-Amine, PDB code: 3kr1:
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-Chloro-1H- Benzo[D]Imidazol-2-Amine


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-Chloro-1H- Benzo[D]Imidazol-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl290 b:77.9 occ:1.00 CLA A:VGD290 0.0 77.9 1.0 CAH A:VGD290 1.8 47.8 1.0 CAE A:VGD290 2.7 50.8 1.0 CAC A:VGD290 2.7 54.0 1.0 SD A:MET258 3.0 50.9 1.0 CE A:MET258 3.2 67.5 1.0 NE A:ARG44 3.7 40.2 1.0 CZ A:ARG44 3.8 39.3 1.0 CG2 A:VAL53 3.8 40.6 1.0 NH1 A:ARG44 3.8 38.3 1.0 CD A:ARG44 3.9 39.8 1.0 CG1 A:VAL53 3.9 41.4 1.0 CAD A:VGD290 4.0 54.9 1.0 CAJ A:VGD290 4.0 52.2 1.0 CB A:VAL53 4.1 41.2 1.0 CG2 A:VAL272 4.3 41.6 1.0 CG1 A:VAL269 4.3 52.8 1.0 NH2 A:ARG44 4.4 38.8 1.0 CG A:MET258 4.5 49.1 1.0 CAK A:VGD290 4.5 53.5 1.0 CG A:ARG44 4.6 41.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Hpnmt in Complex Adohcy and 5-Chloro-1H- Benzo[D]Imidazol-2-Amine


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-Chloro-1H- Benzo[D]Imidazol-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl290 b:64.9 occ:1.00 CLA B:VGD290 0.0 64.9 1.0 CAH B:VGD290 1.8 56.5 1.0 CAE B:VGD290 2.7 57.2 1.0 CAC B:VGD290 2.8 55.5 1.0 CE B:MET258 3.3 54.7 1.0 CG2 B:VAL53 3.8 37.3 1.0 NH1 B:ARG44 3.8 43.6 1.0 CG1 B:VAL53 3.9 42.4 1.0 SD B:MET258 3.9 53.5 1.0 CAJ B:VGD290 4.0 60.6 1.0 CAD B:VGD290 4.1 57.3 1.0 CZ B:ARG44 4.1 49.4 1.0 CG2 B:VAL272 4.1 30.7 1.0 CD B:ARG44 4.2 48.7 1.0 NE B:ARG44 4.3 49.3 1.0 CB B:VAL53 4.3 41.8 1.0 CAK B:VGD290 4.6 60.2 1.0 CG1 B:VAL269 4.7 48.1 1.0 NH2 B:ARG44 4.8 51.2 1.0 O B:HOH343 4.9 57.8 1.0 OD1 B:ASN39 4.9 47.4 1.0 CZ B:PHE182 4.9 40.5 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