Bromine in PDB 4abf: Fragments Bound to Bovine Trypsin For the Sampl Challenge

All present enzymatic activity of Fragments Bound to Bovine Trypsin For the Sampl Challenge:
3.4.21.4;

The structure of Fragments Bound to Bovine Trypsin For the Sampl Challenge, PDB code: 4abf was solved by J.Newman, T.S.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.98 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.542, 58.640, 66.494, 90.00, 90.00, 90.00
R / Rfree (%)	14.387 / 16.128

The structure of Fragments Bound to Bovine Trypsin For the Sampl Challenge also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Calcium	(Ca)	1 atom

The binding sites of Bromine atom in the Fragments Bound to Bovine Trypsin For the Sampl Challenge (pdb code 4abf). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Fragments Bound to Bovine Trypsin For the Sampl Challenge, PDB code: 4abf:

Bromine binding site 1 out of 1 in the Fragments Bound to Bovine Trypsin For the Sampl Challenge


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Fragments Bound to Bovine Trypsin For the Sampl Challenge within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1252 b:14.4 occ:0.70 BR1 A:5131252 0.0 14.4 0.7 C10 A:5131252 1.9 12.2 0.9 C9 A:5131252 2.8 12.5 0.9 C11 A:5131252 2.9 11.1 0.9 O A:HOH2293 3.7 30.2 1.0 CG A:GLN192 3.9 9.7 0.3 CG A:GLN192 3.9 11.5 0.3 SG A:CYS220 3.9 9.3 1.0 CA A:GLY219 4.0 8.4 1.0 C8 A:5131252 4.1 11.8 0.9 C1 A:5131252 4.1 9.2 0.9 OE1 A:GLN192 4.2 8.2 0.3 C A:GLY219 4.2 7.7 1.0 N A:GLY219 4.3 8.0 1.0 O A:GLY219 4.4 8.8 1.0 CD A:GLN192 4.5 10.2 0.3 C2 A:5131252 4.6 8.6 0.9 CD A:GLN192 4.6 13.5 0.3 CB A:GLN192 4.6 6.4 0.3 CB A:GLN192 4.7 8.3 0.3 OE1 A:GLN192 4.7 13.6 0.3 N A:GLN192 4.8 5.8 0.3 N A:CYS220 4.9 7.5 1.0 O A:HOH2301 4.9 12.5 1.0 N A:GLN192 4.9 6.3 0.3 SG A:CYS191 5.0 8.1 1.0 N A:GLN192 5.0 6.5 0.3 O A:GLY216 5.0 5.4 0.5

J.Newman, O.Dolezal, V.Fazio, T.Caradoc-Davies, T.S.Peat. The Dingo Dataset: A Comprehensive Set of Data For the Sampl Challenge. J.Comput.Aided Mol.Des. V. 26 497 2012.
ISSN: ISSN 0920-654X
PubMed: 22187139
DOI: 10.1007/S10822-011-9521-2