Fluorine in PDB 3v7t: Crystal Structure of Human Beta-Tryptase Complexed with A Synthetic Inhibitor with A Tropanylamide Scaffold

The structure of Crystal Structure of Human Beta-Tryptase Complexed with A Synthetic Inhibitor with A Tropanylamide Scaffold, PDB code: 3v7t was solved by Y.Zhang, C.Colonna, N.Michot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.54 / 2.09
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	81.719, 81.719, 170.684, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 23.4

The structure of Crystal Structure of Human Beta-Tryptase Complexed with A Synthetic Inhibitor with A Tropanylamide Scaffold also contains other interesting chemical elements:

Bromine

(Br)

4 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human Beta-Tryptase Complexed with A Synthetic Inhibitor with A Tropanylamide Scaffold (pdb code 3v7t). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Beta-Tryptase Complexed with A Synthetic Inhibitor with A Tropanylamide Scaffold, PDB code: 3v7t:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Human Beta-Tryptase Complexed with A Synthetic Inhibitor with A Tropanylamide Scaffold


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 Human Beta-Tryptase Complexed with A Synthetic Inhibitor with A Tropanylamide Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:31.3 occ:1.00 FBA A:0GX301 0.0 31.3 1.0 CAV A:0GX301 1.3 19.0 1.0 CAU A:0GX301 2.4 15.8 1.0 CAW A:0GX301 2.4 20.0 1.0 CAB A:0GX301 2.8 24.6 1.0 OG A:SER209 3.1 29.2 1.0 O A:HOH426 3.3 27.0 1.0 CAF A:0GX301 3.4 29.0 1.0 O1 A:CO3302 3.5 44.6 1.0 CA A:GLN206 3.5 21.3 1.0 CAX A:0GX301 3.6 26.9 1.0 CAZ A:0GX301 3.6 15.7 1.0 N A:GLN206 3.8 21.5 1.0 CB A:GLN206 4.0 22.8 1.0 O A:HOH417 4.1 25.4 1.0 C A:CYS205 4.1 25.1 1.0 O A:CYS205 4.1 24.0 1.0 CAY A:0GX301 4.1 21.8 1.0 O2 A:CO3302 4.1 44.4 1.0 CG A:GLN206 4.2 41.9 1.0 CAC A:0GX301 4.2 16.3 1.0 C A:CO3302 4.2 43.0 1.0 CB A:SER209 4.4 22.0 1.0 CAH A:0GX301 4.5 27.6 1.0 O A:SER228 4.5 19.6 1.0 CAA A:0GX301 4.5 36.5 1.0 C A:GLN206 4.7 24.2 1.0 NE2 A:HIS59 4.8 23.9 1.0 N A:GLY207 4.8 20.4 1.0 CAG A:0GX301 4.9 30.6 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Human Beta-Tryptase Complexed with A Synthetic Inhibitor with A Tropanylamide Scaffold


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 Human Beta-Tryptase Complexed with A Synthetic Inhibitor with A Tropanylamide Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:31.5 occ:1.00 FBA B:0GX301 0.0 31.5 1.0 CAV B:0GX301 1.3 19.1 1.0 CAU B:0GX301 2.4 19.6 1.0 CAW B:0GX301 2.4 13.4 1.0 CAB B:0GX301 2.8 14.6 1.0 OG B:SER209 3.0 26.4 1.0 O1 B:CO3302 3.3 40.2 1.0 CAF B:0GX301 3.4 22.7 1.0 O B:HOH432 3.4 28.0 1.0 CG B:GLN206 3.5 42.4 1.0 CAZ B:0GX301 3.6 15.2 1.0 CAX B:0GX301 3.6 19.9 1.0 CA B:GLN206 3.7 19.5 1.0 N B:GLN206 4.0 19.8 1.0 O B:HOH406 4.0 19.9 1.0 O2 B:CO3302 4.0 40.0 1.0 C B:CO3302 4.0 38.7 1.0 CAY B:0GX301 4.1 20.0 1.0 CB B:GLN206 4.2 21.1 1.0 CAC B:0GX301 4.2 17.1 1.0 C B:CYS205 4.3 23.2 1.0 O B:CYS205 4.4 21.8 1.0 CB B:SER209 4.4 19.5 1.0 CAH B:0GX301 4.4 23.6 1.0 CD B:GLN206 4.4 65.9 1.0 O B:SER228 4.5 18.4 1.0 OE1 B:GLN206 4.5 63.3 1.0 CAA B:0GX301 4.6 23.5 1.0 NE2 B:HIS59 4.6 22.4 1.0 C B:GLN206 4.8 22.0 1.0 N B:GLY207 4.9 17.8 1.0 CAG B:0GX301 4.9 31.7 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Human Beta-Tryptase Complexed with A Synthetic Inhibitor with A Tropanylamide Scaffold


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Beta-Tryptase Complexed with A Synthetic Inhibitor with A Tropanylamide Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:32.9 occ:1.00 FBA C:0GX301 0.0 32.9 1.0 CAV C:0GX301 1.3 29.2 1.0 CAU C:0GX301 2.4 35.4 1.0 CAW C:0GX301 2.4 35.4 1.0 CAB C:0GX301 2.8 28.9 1.0 OG C:SER209 2.9 31.5 1.0 O C:HOH460 3.0 36.8 1.0 CAF C:0GX301 3.4 26.9 1.0 CAZ C:0GX301 3.6 26.6 1.0 CAX C:0GX301 3.6 37.2 1.0 O C:HOH430 3.7 28.1 1.0 CA C:GLN206 3.7 25.3 1.0 O C:HOH410 3.9 22.3 1.0 N C:GLN206 4.0 26.0 1.0 CAY C:0GX301 4.1 30.2 1.0 O C:CYS205 4.2 28.6 1.0 CAC C:0GX301 4.2 34.5 1.0 C C:CYS205 4.3 29.6 1.0 CG C:GLN206 4.3 48.2 1.0 CB C:SER209 4.3 23.9 1.0 O C:SER228 4.3 21.9 1.0 CB C:GLN206 4.4 26.8 1.0 CAH C:0GX301 4.6 19.3 1.0 CAA C:0GX301 4.6 42.2 1.0 NE2 C:HIS59 4.7 24.4 1.0 N C:GLY207 4.8 23.0 1.0 C C:GLN206 4.8 27.4 1.0 CAG C:0GX301 5.0 24.4 1.0 CA C:TRP229 5.0 20.2 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Human Beta-Tryptase Complexed with A Synthetic Inhibitor with A Tropanylamide Scaffold


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Beta-Tryptase Complexed with A Synthetic Inhibitor with A Tropanylamide Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:30.4 occ:1.00 FBA D:0GX301 0.0 30.4 1.0 CAV D:0GX301 1.3 17.4 1.0 CAU D:0GX301 2.4 27.5 1.0 CAW D:0GX301 2.4 26.5 1.0 CAB D:0GX301 2.8 19.9 1.0 OG D:SER209 3.0 25.5 1.0 O D:HOH413 3.2 22.3 1.0 CAF D:0GX301 3.4 12.5 1.0 CA D:GLN206 3.6 21.4 1.0 CAZ D:0GX301 3.6 15.3 1.0 CAX D:0GX301 3.6 27.1 1.0 O D:HOH464 3.7 37.9 1.0 N D:GLN206 3.9 22.2 1.0 O D:HOH406 4.0 17.8 1.0 CAY D:0GX301 4.1 35.8 1.0 O D:CYS205 4.2 25.8 1.0 C D:CYS205 4.2 26.2 1.0 CB D:GLN206 4.2 23.0 1.0 CAC D:0GX301 4.2 22.2 1.0 CB D:SER209 4.4 18.7 1.0 CG D:GLN206 4.5 43.6 1.0 CAH D:0GX301 4.5 25.3 1.0 O D:SER228 4.5 20.5 1.0 CAA D:0GX301 4.6 19.8 1.0 C D:GLN206 4.8 22.9 1.0 N D:GLY207 4.8 18.2 1.0 NE2 D:HIS59 4.8 23.2 1.0 CAG D:0GX301 4.9 25.3 1.0

G.Liang, Y.M.Choi-Sledeski, P.Shum, X.Chen, G.B.Poli, V.Kumar, A.Minnich, Q.Wang, J.Tsay, K.Sides, J.Kang, Y.Zhang. A Beta-Tryptase Inhibitor with A Tropanylamide Scaffold to Improve in Vitro Stability and to Lower Herg Channel Binding Affinity Bioorg.Med.Chem.Lett. V. 22 1606 2012.
ISSN: ISSN 0960-894X
PubMed: 22264487
DOI: 10.1016/J.BMCL.2011.12.127