Fluorine 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
Bromine	(Br)	1 atom

The binding sites of Fluorine atom in the Trypsin (Bovine) Complexed with Compound 12 (pdb code 7z25). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Trypsin (Bovine) Complexed with Compound 12, PDB code: 7z25:

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Trypsin (Bovine) Complexed with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:15.2 occ:1.00 F27 A:IAF306 0.0 15.2 1.0 C24 A:IAF306 1.3 13.0 1.0 C6 A:IAF306 2.4 11.7 1.0 C25 A:IAF306 2.4 13.3 1.0 N7 A:IAF306 2.9 11.3 1.0 CG A:GLN192 3.2 12.8 1.0 O A:HOH530 3.3 17.4 1.0 CB A:GLN192 3.4 9.3 1.0 O A:HOH402 3.5 15.4 1.0 CD A:GLN192 3.6 16.9 1.0 C5 A:IAF306 3.6 9.9 1.0 C2 A:IAF306 3.7 13.3 1.0 O A:HOH684 3.7 20.3 1.0 CA A:GLN192 3.8 8.0 1.0 NE2 A:GLN192 3.9 17.2 1.0 OE1 A:GLN192 4.2 20.9 1.0 C3 A:IAF306 4.2 13.0 1.0 C9 A:IAF306 4.2 10.8 1.0 N A:GLN192 4.6 7.4 1.0 C10 A:IAF306 4.6 10.2 1.0 C A:GLN192 4.9 7.3 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