Fluorine in PDB 7qir: Crystal Structure of the P1 Monofluorethylglycine(Mfegly) Bpti Mutant- Bovine Chymotrypsin Complex

The structure of Crystal Structure of the P1 Monofluorethylglycine(Mfegly) Bpti Mutant- Bovine Chymotrypsin Complex, PDB code: 7qir was solved by N.Dimos, J.Leppkes, B.Koksch, M.C.Wahl, B.Loll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.76 / 1.90
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	100.084, 100.084, 206.194, 90, 90, 120
R / Rfree (%)	16.1 / 18.9

The binding sites of Fluorine atom in the Crystal Structure of the P1 Monofluorethylglycine(Mfegly) Bpti Mutant- Bovine Chymotrypsin Complex (pdb code 7qir). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the P1 Monofluorethylglycine(Mfegly) Bpti Mutant- Bovine Chymotrypsin Complex, PDB code: 7qir:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the P1 Monofluorethylglycine(Mfegly) Bpti Mutant- Bovine Chymotrypsin Complex


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 the P1 Monofluorethylglycine(Mfegly) Bpti Mutant- Bovine Chymotrypsin Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:F15 b:37.3 occ:1.00 FAE D:7OZ15 0.0 37.3 1.0 CG D:7OZ15 1.4 31.8 1.0 CB D:7OZ15 2.4 27.8 1.0 CA D:7OZ15 2.9 30.3 1.0 O C:HOH406 3.0 35.0 1.0 CE C:MET192 3.0 37.3 0.6 O C:HOH435 3.2 30.6 1.0 CA C:CYS191 3.3 29.0 1.0 C C:CYS191 3.4 27.2 1.0 N D:7OZ15 3.5 27.6 1.0 N C:MET192 3.7 29.4 0.6 N C:MET192 3.8 29.4 0.4 O C:CYS191 3.8 31.2 1.0 N C:CYS191 3.8 27.3 1.0 C D:CYS14 3.9 27.4 1.0 O D:CYS14 3.9 27.0 1.0 O C:SER190 4.0 32.5 1.0 C D:7OZ15 4.0 32.2 1.0 C C:SER190 4.1 36.1 1.0 O D:7OZ15 4.2 31.1 1.0 CA C:MET192 4.3 28.3 0.6 SG C:CYS220 4.4 32.5 1.0 CA C:MET192 4.4 28.4 0.4 O D:PRO13 4.5 31.1 1.0 SD C:MET192 4.6 37.3 0.6 CB C:CYS191 4.6 27.4 1.0 CG C:MET192 4.8 33.2 0.6 CG C:MET192 4.9 35.5 0.4 O C:HOH479 5.0 40.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the P1 Monofluorethylglycine(Mfegly) Bpti Mutant- Bovine Chymotrypsin Complex


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 the P1 Monofluorethylglycine(Mfegly) Bpti Mutant- Bovine Chymotrypsin Complex within 5.0Å range: probe atom residue distance (Å) B Occ H:F15 b:38.3 occ:1.00 FAE H:7OZ15 0.0 38.3 1.0 CG H:7OZ15 1.4 34.2 1.0 CB H:7OZ15 2.4 26.4 1.0 O G:HOH411 3.0 33.5 1.0 CA H:7OZ15 3.0 27.5 1.0 O G:HOH431 3.2 33.7 1.0 CA G:CYS191 3.3 29.4 1.0 C G:CYS191 3.4 31.4 1.0 N H:7OZ15 3.6 28.8 1.0 N G:CYS191 3.7 29.7 1.0 O G:CYS191 3.7 31.5 1.0 N G:MET192 3.8 27.7 0.6 N G:MET192 3.8 27.7 0.5 O G:SER190 3.8 33.6 1.0 CE G:MET192 3.8 43.9 0.6 C G:SER190 3.9 39.2 1.0 C H:CYS14 4.0 27.0 1.0 O H:CYS14 4.1 26.1 1.0 C H:7OZ15 4.1 28.5 1.0 SG G:CYS220 4.3 31.7 1.0 CA G:MET192 4.4 28.5 0.6 O H:7OZ15 4.4 27.6 1.0 CA G:MET192 4.5 28.6 0.5 SD G:MET192 4.5 39.4 0.6 O H:PRO13 4.5 30.9 1.0 CB G:CYS191 4.6 28.5 1.0 O G:HOH456 4.8 42.6 1.0 CB G:SER190 4.8 35.3 1.0 CG G:MET192 4.9 26.6 0.6

J.Leppkes, N.Dimos, B.Loll, T.Hohmann, M.Dyrks, A.Wieseke, B.G.Keller, B.Koksch. Fluorine-Induced Polarity Increases Inhibitory Activity of Bpti Towards Chymotrypsin. Rsc Chem Biol V. 3 773 2022.
ISSN: ESSN 2633-0679
PubMed: 35755190
DOI: 10.1039/D2CB00018K