Bromine 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:

Fluorine

(F)

4 atoms

The binding sites of Bromine 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 Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Human Beta-Tryptase Complexed with A Synthetic Inhibitor with A Tropanylamide Scaffold, PDB code: 3v7t:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine 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 Bromine with other atoms in the Br 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:Br301 b:37.6 occ:1.00 BR1 A:0GX301 0.0 37.6 1.0 CAM A:0GX301 1.9 29.5 1.0 CAN A:0GX301 2.9 36.1 1.0 CAL A:0GX301 2.9 19.5 1.0 O C:HOH434 3.0 28.6 1.0 OAR A:0GX301 3.2 27.6 1.0 CAP A:0GX301 3.3 19.1 1.0 OE1 A:GLN102 3.9 23.6 1.0 CD A:GLN102 4.1 29.9 1.0 CAK A:0GX301 4.1 27.5 1.0 NE2 A:GLN102 4.2 21.1 1.0 CAT A:0GX301 4.2 38.4 1.0 O C:HOH473 4.3 40.5 1.0 O C:HOH498 4.3 46.1 1.0 CAS A:0GX301 4.3 28.8 1.0 SAO A:0GX301 4.4 22.5 1.0 BR1 C:0GX301 4.6 41.9 1.0 O A:HOH419 4.6 25.8 1.0 CG2 C:THR100 4.7 20.2 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br301 b:38.7 occ:1.00 BR1 B:0GX301 0.0 38.7 1.0 CAM B:0GX301 1.9 40.0 1.0 CAN B:0GX301 2.9 19.7 1.0 CAL B:0GX301 2.9 21.9 1.0 O D:HOH449 3.1 33.7 1.0 OAR B:0GX301 3.2 22.1 1.0 CAP B:0GX301 3.3 30.2 1.0 OE1 B:GLN102 4.0 22.9 1.0 O B:HOH470 4.0 37.6 1.0 O D:HOH474 4.1 39.8 1.0 CAK B:0GX301 4.1 25.4 1.0 O B:HOH439 4.2 30.0 1.0 CAT B:0GX301 4.2 39.5 1.0 CD B:GLN102 4.3 31.0 1.0 NE2 B:GLN102 4.3 22.5 1.0 CAS B:0GX301 4.3 28.9 1.0 O D:HOH445 4.3 33.0 1.0 SAO B:0GX301 4.4 22.9 1.0 BR1 D:0GX301 4.4 39.8 1.0 O B:HOH427 4.6 26.6 1.0 O D:HOH422 4.7 26.9 1.0 O B:HOH544 4.8 61.4 1.0 CG2 D:THR100 4.8 20.1 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br301 b:41.9 occ:1.00 BR1 C:0GX301 0.0 41.9 1.0 CAM C:0GX301 1.9 27.4 1.0 CAN C:0GX301 2.9 24.8 1.0 CAL C:0GX301 2.9 28.7 1.0 OAR C:0GX301 3.2 32.1 1.0 CAP C:0GX301 3.3 55.2 1.0 O C:HOH434 3.5 28.6 1.0 O C:HOH498 3.9 46.1 1.0 OE1 C:GLN102 3.9 26.6 1.0 CAT C:0GX301 4.1 43.0 1.0 CAK C:0GX301 4.2 22.5 1.0 CD C:GLN102 4.2 35.6 1.0 CAS C:0GX301 4.3 36.9 1.0 NE2 C:GLN102 4.3 29.3 1.0 SAO C:0GX301 4.4 27.8 1.0 O A:HOH526 4.4 55.8 1.0 BR1 A:0GX301 4.6 37.6 1.0 O C:HOH424 4.6 26.4 1.0 O C:HOH473 4.7 40.5 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br301 b:39.8 occ:1.00 BR1 D:0GX301 0.0 39.8 1.0 CAM D:0GX301 1.9 30.4 1.0 CAN D:0GX301 2.9 19.4 1.0 CAL D:0GX301 2.9 18.7 1.0 OAR D:0GX301 3.2 30.3 1.0 CAP D:0GX301 3.3 24.2 1.0 O B:HOH470 3.4 37.6 1.0 O D:HOH449 3.7 33.7 1.0 OE1 D:GLN102 3.8 22.5 1.0 O D:HOH474 4.0 39.8 1.0 O B:HOH544 4.0 61.4 1.0 CAK D:0GX301 4.2 20.7 1.0 CD D:GLN102 4.2 32.5 1.0 O B:HOH439 4.2 30.0 1.0 SAO D:0GX301 4.4 26.0 1.0 BR1 B:0GX301 4.4 38.7 1.0 NE2 D:GLN102 4.5 25.9 1.0 CAS D:0GX301 4.5 34.2 1.0 OG1 B:THR100 4.5 28.9 1.0 O D:HOH445 4.6 33.0 1.0 O D:HOH422 4.7 26.9 1.0 O D:HOH441 4.8 33.0 1.0 CAT D:0GX301 4.9 44.3 1.0 CBD D:0GX301 4.9 27.6 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