Fluorine in PDB 3kr2: Crystal Structure of Hpnmt in Complex Adohcy and 5-Fluoro-1H- Benzo[D]Imidazol-2-Amine

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

The structure of Crystal Structure of Hpnmt in Complex Adohcy and 5-Fluoro-1H- Benzo[D]Imidazol-2-Amine, PDB code: 3kr2 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)	45.72 / 2.30
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.426, 94.426, 188.185, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 24.7

The binding sites of Fluorine atom in the Crystal Structure of Hpnmt in Complex Adohcy and 5-Fluoro-1H- Benzo[D]Imidazol-2-Amine (pdb code 3kr2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Hpnmt in Complex Adohcy and 5-Fluoro-1H- Benzo[D]Imidazol-2-Amine, PDB code: 3kr2:
Jump to Fluorine binding site number: 1; 2;

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Hpnmt in Complex Adohcy and 5-Fluoro-1H- Benzo[D]Imidazol-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:70.8 occ:1.00 FAB A:ET21001 0.0 70.8 1.0 CAH A:ET21001 1.4 68.6 1.0 CAC A:ET21001 2.4 65.4 1.0 CAE A:ET21001 2.4 65.6 1.0 CE A:MET258 3.2 0.1 1.0 SD A:MET258 3.3 56.0 1.0 CG1 A:VAL53 3.6 33.2 1.0 NH1 A:ARG44 3.6 44.7 1.0 CD A:ARG44 3.6 48.8 1.0 CAJ A:ET21001 3.6 62.9 1.0 CAD A:ET21001 3.6 63.6 1.0 NE A:ARG44 3.7 49.2 1.0 CZ A:ARG44 3.7 50.2 1.0 CG2 A:VAL53 3.8 51.1 1.0 CB A:VAL53 4.1 53.3 1.0 CAK A:ET21001 4.1 60.8 1.0 CG A:ARG44 4.4 47.2 1.0 NH2 A:ARG44 4.4 50.6 1.0 CG2 A:VAL272 4.6 35.0 1.0 CG A:MET258 4.8 59.2 1.0 NAF A:ET21001 4.8 62.6 1.0 CB A:ARG44 4.9 49.1 1.0 CG1 A:VAL269 5.0 59.5 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Hpnmt in Complex Adohcy and 5-Fluoro-1H- Benzo[D]Imidazol-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:F1002 b:79.6 occ:1.00 FAB B:ET21002 0.0 79.6 1.0 CAH B:ET21002 1.3 75.2 1.0 CAC B:ET21002 2.4 73.2 1.0 CAE B:ET21002 2.4 71.8 1.0 CE B:MET258 3.2 92.2 1.0 SD B:MET258 3.5 57.4 1.0 CAJ B:ET21002 3.6 70.7 1.0 CAD B:ET21002 3.6 72.8 1.0 CG1 B:VAL53 3.7 48.2 1.0 CG2 B:VAL53 3.7 40.0 1.0 NH1 B:ARG44 3.8 60.4 1.0 CD B:ARG44 3.9 58.9 1.0 CZ B:ARG44 3.9 61.9 1.0 NE B:ARG44 3.9 59.8 1.0 CAK B:ET21002 4.1 71.2 1.0 CB B:VAL53 4.1 46.3 1.0 CG2 B:VAL272 4.2 37.5 1.0 NH2 B:ARG44 4.6 64.0 1.0 CG B:ARG44 4.7 63.5 1.0 CG1 B:VAL269 4.8 56.7 1.0 NAF B:ET21002 4.8 70.6 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