Fluorine in PDB 7qis: Crystal Structure of the P1 Difluoroethylglycine (Dfegly) Bpti Mutant- Bovine Chymotrypsin Complex

The structure of Crystal Structure of the P1 Difluoroethylglycine (Dfegly) Bpti Mutant- Bovine Chymotrypsin Complex, PDB code: 7qis 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)	32.82 / 1.83
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	100.269, 100.269, 206.215, 90, 90, 120
R / Rfree (%)	16.3 / 18.9

The binding sites of Fluorine atom in the Crystal Structure of the P1 Difluoroethylglycine (Dfegly) Bpti Mutant- Bovine Chymotrypsin Complex (pdb code 7qis). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of the P1 Difluoroethylglycine (Dfegly) Bpti Mutant- Bovine Chymotrypsin Complex, PDB code: 7qis:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of the P1 Difluoroethylglycine (Dfegly) 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 Difluoroethylglycine (Dfegly) Bpti Mutant- Bovine Chymotrypsin Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:F15 b:35.6 occ:1.00 FG1 D:OBF15 0.0 35.6 1.0 CG D:OBF15 1.3 33.2 1.0 FG2 D:OBF15 2.1 34.4 1.0 CB D:OBF15 2.4 23.4 1.0 O C:HOH440 3.2 29.3 1.0 CB C:SER190 3.5 28.6 1.0 C C:SER190 3.5 31.4 1.0 N C:CYS191 3.5 23.6 1.0 O C:SER190 3.6 28.5 1.0 CA D:OBF15 3.7 23.7 1.0 O C:HOH484 3.7 36.2 1.0 CG1 C:VAL213 3.8 21.2 1.0 CA C:CYS191 3.8 27.1 1.0 O C:HOH451 3.9 30.4 1.0 O C:HOH417 4.0 29.1 1.0 O C:CYS191 4.1 25.3 1.0 CA C:SER190 4.1 26.1 1.0 C C:CYS191 4.1 24.3 1.0 N D:OBF15 4.2 21.8 1.0 C C:TRP215 4.7 21.3 1.0 OG C:SER190 4.7 31.6 1.0 CA C:TRP215 4.8 23.1 1.0 C D:OBF15 4.8 28.9 1.0 O D:OBF15 4.8 25.4 1.0 O C:SER214 4.8 24.6 1.0 C D:CYS14 4.9 23.3 1.0 N C:TRP215 4.9 23.7 1.0 N C:MET192 5.0 23.9 0.6 OG C:SER195 5.0 24.4 1.0 O C:TRP215 5.0 27.5 1.0 N C:MET192 5.0 24.0 0.4

Fluorine binding site 2 out of 4 in the Crystal Structure of the P1 Difluoroethylglycine (Dfegly) 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 Difluoroethylglycine (Dfegly) Bpti Mutant- Bovine Chymotrypsin Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:F15 b:34.4 occ:1.00 FG2 D:OBF15 0.0 34.4 1.0 CG D:OBF15 1.4 33.2 1.0 FG1 D:OBF15 2.1 35.6 1.0 CB D:OBF15 2.3 23.4 1.0 CA D:OBF15 2.8 23.7 1.0 O C:HOH417 3.0 29.1 1.0 CA C:CYS191 3.2 27.1 1.0 C C:CYS191 3.2 24.3 1.0 O C:HOH440 3.3 29.3 1.0 CE C:MET192 3.4 36.5 0.6 N C:MET192 3.5 23.9 0.6 N C:MET192 3.5 24.0 0.4 O C:CYS191 3.6 25.3 1.0 N D:OBF15 3.6 21.8 1.0 N C:CYS191 3.7 23.6 1.0 O C:SER190 4.0 28.5 1.0 O D:CYS14 4.0 22.6 1.0 C D:CYS14 4.0 23.3 1.0 C D:OBF15 4.0 28.9 1.0 CA C:MET192 4.1 24.2 0.6 C C:SER190 4.1 31.4 1.0 SD C:MET192 4.1 36.6 0.6 CA C:MET192 4.2 24.3 0.4 O D:OBF15 4.2 25.4 1.0 SG C:CYS220 4.3 29.1 1.0 CG C:MET192 4.4 24.1 0.6 CB C:CYS191 4.5 27.6 1.0 O D:PRO13 4.6 27.8 1.0 CG C:MET192 4.7 29.6 0.4 CB C:MET192 4.9 24.8 0.6 SG C:CYS191 4.9 28.4 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of the P1 Difluoroethylglycine (Dfegly) 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 3 of Crystal Structure of the P1 Difluoroethylglycine (Dfegly) Bpti Mutant- Bovine Chymotrypsin Complex within 5.0Å range: probe atom residue distance (Å) B Occ H:F15 b:35.6 occ:1.00 FG1 H:OBF15 0.0 35.6 1.0 CG H:OBF15 1.4 33.0 1.0 FG2 H:OBF15 2.1 34.0 1.0 CB H:OBF15 2.3 24.7 1.0 O G:HOH437 3.2 29.2 1.0 CB G:SER190 3.3 27.4 1.0 C G:SER190 3.5 31.6 1.0 N G:CYS191 3.5 25.2 1.0 O G:HOH466 3.6 37.1 1.0 O G:SER190 3.6 29.4 1.0 CA H:OBF15 3.7 23.2 1.0 CG1 G:VAL213 3.8 21.8 1.0 O G:HOH436 3.8 33.1 1.0 CA G:CYS191 3.9 28.6 1.0 CA G:SER190 4.0 28.4 1.0 O G:HOH412 4.0 29.1 1.0 O G:CYS191 4.1 27.7 1.0 C G:CYS191 4.1 26.5 1.0 N H:OBF15 4.2 22.0 1.0 OG G:SER190 4.6 32.1 1.0 C H:OBF15 4.8 26.4 1.0 C G:TRP215 4.8 25.4 1.0 O G:SER214 4.8 24.3 1.0 CA G:TRP215 4.8 22.4 1.0 O H:OBF15 4.9 26.6 1.0 CB G:ASP194 5.0 22.6 1.0 OG G:SER195 5.0 26.0 1.0 N G:SER190 5.0 28.1 1.0 C H:CYS14 5.0 22.4 1.0 N G:TRP215 5.0 23.9 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of the P1 Difluoroethylglycine (Dfegly) 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 4 of Crystal Structure of the P1 Difluoroethylglycine (Dfegly) Bpti Mutant- Bovine Chymotrypsin Complex within 5.0Å range: probe atom residue distance (Å) B Occ H:F15 b:34.0 occ:1.00 FG2 H:OBF15 0.0 34.0 1.0 CG H:OBF15 1.4 33.0 1.0 FG1 H:OBF15 2.1 35.6 1.0 CB H:OBF15 2.4 24.7 1.0 CA H:OBF15 2.9 23.2 1.0 O G:HOH412 3.0 29.1 1.0 CA G:CYS191 3.2 28.6 1.0 C G:CYS191 3.2 26.5 1.0 O G:HOH437 3.4 29.2 1.0 N G:MET192 3.5 23.9 0.7 N G:MET192 3.5 24.0 0.3 O G:CYS191 3.6 27.7 1.0 N G:CYS191 3.7 25.2 1.0 N H:OBF15 3.7 22.0 1.0 CE G:MET192 3.8 34.4 0.7 O G:SER190 3.9 29.4 1.0 C G:SER190 4.0 31.6 1.0 O H:CYS14 4.0 22.0 1.0 C H:OBF15 4.1 26.4 1.0 CA G:MET192 4.1 24.1 0.7 C H:CYS14 4.1 22.4 1.0 CA G:MET192 4.1 24.2 0.3 SG G:CYS220 4.2 27.5 1.0 SD G:MET192 4.2 39.0 0.7 O H:OBF15 4.3 26.6 1.0 CB G:CYS191 4.5 26.2 1.0 CG G:MET192 4.6 27.9 0.7 O H:PRO13 4.6 26.6 1.0 CG G:MET192 4.7 28.9 0.3 SG G:CYS191 4.9 27.1 1.0 CB G:MET192 5.0 22.5 0.7 CB G:SER190 5.0 27.4 1.0

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