Bromine in PDB 7z25: Trypsin (Bovine) Complexed with Compound 12

All present enzymatic activity of Trypsin (Bovine) Complexed with Compound 12:
3.4.21.4;

The structure of Trypsin (Bovine) Complexed with Compound 12, PDB code: 7z25 was solved by N.Schiering, C.Dalvit, A.Vulpetti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.38 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.294, 58.845, 66.575, 90, 90, 90
R / Rfree (%)	14.4 / 17.4

The structure of Trypsin (Bovine) Complexed with Compound 12 also contains other interesting chemical elements:

Calcium	(Ca)	1 atom
Fluorine	(F)	1 atom

The binding sites of Bromine atom in the Trypsin (Bovine) Complexed with Compound 12 (pdb code 7z25). 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 Trypsin (Bovine) Complexed with Compound 12, PDB code: 7z25:

Bromine binding site 1 out of 1 in the Trypsin (Bovine) Complexed with Compound 12


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Trypsin (Bovine) Complexed with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br306 b:21.0 occ:1.00 BR1 A:IAF306 0.0 21.0 1.0 C2 A:IAF306 1.9 13.3 1.0 C25 A:IAF306 2.8 13.3 1.0 C3 A:IAF306 2.8 13.0 1.0 CA A:GLY219 3.5 9.7 1.0 O A:HOH531 3.7 19.9 1.0 C A:GLY219 3.9 9.2 1.0 SG A:CYS220 4.0 9.1 0.8 N A:GLY219 4.1 9.4 1.0 O A:HOH618 4.1 21.8 1.0 C5 A:IAF306 4.1 9.9 1.0 C24 A:IAF306 4.1 13.0 1.0 O A:GLY219 4.3 9.5 1.0 N A:CYS220 4.3 9.2 0.2 N A:CYS220 4.4 9.1 0.8 O A:HOH474 4.6 19.5 1.0 O A:HOH599 4.6 31.5 1.0 C6 A:IAF306 4.6 11.7 1.0

A.Vulpetti, A.Lingel, C.Dalvit, N.Schiering, L.Oberer, C.Henry, Y.Lu. Efficient Screening of Target-Specific Selected Compounds in Mixtures By 19 F uc(Nmr) Binding Assay with Predicted 19 F uc(Nmr) Chemical Shifts. Chemmedchem V. 17 00163 2022.
ISSN: ESSN 1860-7187
PubMed: 35475323
DOI: 10.1002/CMDC.202200163