Atomistry » Fluorine » PDB 7qc5-7qmv » 7qit
Atomistry »
  Fluorine »
    PDB 7qc5-7qmv »
      7qit »

Fluorine in PDB 7qit: Crystal Structure of the P1 Trifluoroethylglycine (Tfegly) Bpti Mutant- Bovine Chymotrypsin Complex

Protein crystallography data

The structure of Crystal Structure of the P1 Trifluoroethylglycine (Tfegly) Bpti Mutant- Bovine Chymotrypsin Complex, PDB code: 7qit 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) 43.29 / 1.99
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 99.964, 99.964, 206.523, 90, 90, 120
R / Rfree (%) 17 / 19.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the P1 Trifluoroethylglycine (Tfegly) Bpti Mutant- Bovine Chymotrypsin Complex (pdb code 7qit). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the P1 Trifluoroethylglycine (Tfegly) Bpti Mutant- Bovine Chymotrypsin Complex, PDB code: 7qit:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7qit

Go back to Fluorine Binding Sites List in 7qit
Fluorine binding site 1 out of 6 in the Crystal Structure of the P1 Trifluoroethylglycine (Tfegly) 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 Trifluoroethylglycine (Tfegly) Bpti Mutant- Bovine Chymotrypsin Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F15

b:38.4
occ:1.00
 FAC D:3EG15 0.0 38.4 1.0
CG D:3EG15 1.4 39.1 1.0
FAD D:3EG15 2.1 36.6 1.0
FAE D:3EG15 2.2 37.9 1.0
CB D:3EG15 2.4 36.9 1.0
O C:HOH425 3.3 38.0 1.0
CB C:SER190 3.3 35.1 1.0
C C:SER190 3.4 41.9 1.0
N C:CYS191 3.4 34.5 1.0
CG1 C:VAL213 3.6 30.7 1.0
O C:SER190 3.6 37.6 1.0
CA D:3EG15 3.7 41.7 1.0
O C:HOH453 3.7 41.9 1.0
CA C:CYS191 3.9 34.5 1.0
O C:CYS191 3.9 33.9 1.0
O C:HOH428 3.9 39.0 1.0
CA C:SER190 4.0 37.2 1.0
C C:CYS191 4.1 38.0 1.0
N D:3EG15 4.3 38.2 1.0
O C:HOH408 4.4 39.3 1.0
OG C:SER190 4.5 42.0 1.0
C D:3EG15 4.8 44.1 1.0
CB C:ASP194 4.8 36.5 1.0
C C:TRP215 4.8 32.8 1.0
O D:3EG15 4.8 40.6 1.0
O C:TRP215 4.9 38.2 1.0
CA C:TRP215 4.9 30.3 1.0
O C:SER214 4.9 34.9 1.0
N C:SER190 4.9 35.5 1.0
N C:TRP215 5.0 31.7 1.0
OG C:SER195 5.0 35.9 1.0

Fluorine binding site 2 out of 6 in 7qit

Go back to Fluorine Binding Sites List in 7qit
Fluorine binding site 2 out of 6 in the Crystal Structure of the P1 Trifluoroethylglycine (Tfegly) 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 Trifluoroethylglycine (Tfegly) Bpti Mutant- Bovine Chymotrypsin Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F15

b:36.6
occ:1.00
 FAD D:3EG15 0.0 36.6 1.0
CG D:3EG15 1.4 39.1 1.0
FAC D:3EG15 2.1 38.4 1.0
FAE D:3EG15 2.2 37.9 1.0
CB D:3EG15 2.4 36.9 1.0
CA D:3EG15 2.8 41.7 1.0
C C:CYS191 3.1 38.0 1.0
CA C:CYS191 3.2 34.5 1.0
O C:HOH408 3.3 39.3 1.0
CE C:MET192 3.3 39.4 0.5
O C:HOH425 3.3 38.0 1.0
O C:CYS191 3.4 33.9 1.0
N C:MET192 3.5 37.6 0.5
N C:MET192 3.6 37.6 0.6
N D:3EG15 3.6 38.2 1.0
N C:CYS191 3.7 34.5 1.0
SD C:MET192 3.9 55.4 0.5
C D:3EG15 3.9 44.1 1.0
O C:SER190 4.0 37.6 1.0
C C:SER190 4.0 41.9 1.0
CA C:MET192 4.0 35.5 0.5
O D:CYS14 4.1 33.6 1.0
C D:CYS14 4.1 36.3 1.0
O D:3EG15 4.2 40.6 1.0
CA C:MET192 4.2 35.6 0.6
SG C:CYS220 4.3 41.8 1.0
CG C:MET192 4.5 35.1 0.5
CB C:CYS191 4.5 38.7 1.0
O D:PRO13 4.8 35.8 1.0
CG C:MET192 4.9 43.1 0.6
CB C:MET192 4.9 36.3 0.5
SG C:CYS191 5.0 40.9 1.0

Fluorine binding site 3 out of 6 in 7qit

Go back to Fluorine Binding Sites List in 7qit
Fluorine binding site 3 out of 6 in the Crystal Structure of the P1 Trifluoroethylglycine (Tfegly) 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 Trifluoroethylglycine (Tfegly) Bpti Mutant- Bovine Chymotrypsin Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F15

b:37.9
occ:1.00
 FAE D:3EG15 0.0 37.9 1.0
CG D:3EG15 1.4 39.1 1.0
FAD D:3EG15 2.2 36.6 1.0
FAC D:3EG15 2.2 38.4 1.0
CB D:3EG15 2.5 36.9 1.0
N D:3EG15 3.0 38.2 1.0
CA D:3EG15 3.0 41.7 1.0
O C:HOH408 3.1 39.3 1.0
O D:PRO13 3.3 35.8 1.0
CA C:TRP215 3.3 30.3 1.0
C D:CYS14 3.3 36.3 1.0
O C:HOH425 3.5 38.0 1.0
C C:TRP215 3.5 32.8 1.0
N C:GLY216 3.6 30.9 1.0
O C:SER214 3.6 34.9 1.0
O D:CYS14 3.9 33.6 1.0
N C:TRP215 3.9 31.7 1.0
CA D:CYS14 4.0 33.7 1.0
C C:SER214 4.0 32.7 1.0
O C:TRP215 4.1 38.2 1.0
CE C:MET192 4.2 39.4 0.5
C D:PRO13 4.3 40.8 1.0
O C:HOH453 4.4 41.9 1.0
C D:3EG15 4.5 44.1 1.0
CB C:TRP215 4.5 32.7 1.0
O C:HOH428 4.6 39.0 1.0
CA C:GLY216 4.6 31.1 1.0
N D:CYS14 4.6 33.0 1.0
OG C:SER195 4.8 35.9 1.0
CG1 C:VAL213 5.0 30.7 1.0

Fluorine binding site 4 out of 6 in 7qit

Go back to Fluorine Binding Sites List in 7qit
Fluorine binding site 4 out of 6 in the Crystal Structure of the P1 Trifluoroethylglycine (Tfegly) 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 Trifluoroethylglycine (Tfegly) Bpti Mutant- Bovine Chymotrypsin Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F15

b:40.5
occ:1.00
 FAC H:3EG15 0.0 40.5 1.0
CG H:3EG15 1.4 39.2 1.0
FAD H:3EG15 2.1 36.8 1.0
FAE H:3EG15 2.2 40.7 1.0
CB H:3EG15 2.4 35.1 1.0
CB G:SER190 3.3 37.4 1.0
O G:HOH419 3.3 38.8 1.0
C G:SER190 3.4 47.7 1.0
N G:CYS191 3.4 36.5 1.0
O G:SER190 3.5 39.4 1.0
O G:HOH444 3.7 43.1 1.0
CG1 G:VAL213 3.7 32.2 1.0
CA H:3EG15 3.7 39.0 1.0
O G:CYS191 3.8 38.7 1.0
CA G:CYS191 3.8 40.4 1.0
O G:HOH418 3.9 41.4 1.0
CA G:SER190 3.9 43.5 1.0
C G:CYS191 4.0 43.4 1.0
N H:3EG15 4.4 38.9 1.0
O G:HOH407 4.4 40.7 1.0
OG G:SER190 4.5 44.4 1.0
C H:3EG15 4.7 41.6 1.0
CB G:ASP194 4.8 36.2 1.0
O H:3EG15 4.8 39.3 1.0
N G:SER190 4.9 41.3 1.0
C G:TRP215 4.9 36.3 1.0
O G:SER214 4.9 35.3 1.0
OG G:SER195 5.0 38.0 1.0
N G:MET192 5.0 35.2 1.0
CA G:TRP215 5.0 36.4 1.0

Fluorine binding site 5 out of 6 in 7qit

Go back to Fluorine Binding Sites List in 7qit
Fluorine binding site 5 out of 6 in the Crystal Structure of the P1 Trifluoroethylglycine (Tfegly) 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 5 of Crystal Structure of the P1 Trifluoroethylglycine (Tfegly) Bpti Mutant- Bovine Chymotrypsin Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F15

b:36.8
occ:1.00
 FAD H:3EG15 0.0 36.8 1.0
CG H:3EG15 1.4 39.2 1.0
FAC H:3EG15 2.1 40.5 1.0
FAE H:3EG15 2.2 40.7 1.0
CB H:3EG15 2.4 35.1 1.0
CA H:3EG15 2.8 39.0 1.0
C G:CYS191 3.1 43.4 1.0
O G:HOH407 3.2 40.7 1.0
CA G:CYS191 3.2 40.4 1.0
O G:HOH419 3.4 38.8 1.0
O G:CYS191 3.4 38.7 1.0
N G:MET192 3.5 35.2 1.0
N H:3EG15 3.7 38.9 1.0
N G:CYS191 3.7 36.5 1.0
O G:SER190 3.9 39.4 1.0
C H:3EG15 4.0 41.6 1.0
C G:SER190 4.0 47.7 1.0
O H:CYS14 4.0 31.2 1.0
C H:CYS14 4.1 38.7 1.0
CA G:MET192 4.2 38.4 1.0
O H:3EG15 4.2 39.3 1.0
SG G:CYS220 4.3 41.2 1.0
CB G:CYS191 4.5 37.8 1.0
CG G:MET192 4.7 36.8 1.0
O H:PRO13 4.7 36.3 1.0
SG G:CYS191 4.9 40.3 1.0

Fluorine binding site 6 out of 6 in 7qit

Go back to Fluorine Binding Sites List in 7qit
Fluorine binding site 6 out of 6 in the Crystal Structure of the P1 Trifluoroethylglycine (Tfegly) 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 6 of Crystal Structure of the P1 Trifluoroethylglycine (Tfegly) Bpti Mutant- Bovine Chymotrypsin Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F15

b:40.7
occ:1.00
 FAE H:3EG15 0.0 40.7 1.0
CG H:3EG15 1.4 39.2 1.0
FAC H:3EG15 2.2 40.5 1.0
FAD H:3EG15 2.2 36.8 1.0
CB H:3EG15 2.5 35.1 1.0
O G:HOH407 3.0 40.7 1.0
N H:3EG15 3.0 38.9 1.0
CA H:3EG15 3.1 39.0 1.0
O H:PRO13 3.3 36.3 1.0
CA G:TRP215 3.3 36.4 1.0
C H:CYS14 3.4 38.7 1.0
O G:HOH419 3.4 38.8 1.0
C G:TRP215 3.5 36.3 1.0
O G:SER214 3.6 35.3 1.0
N G:GLY216 3.6 35.2 1.0
O H:CYS14 3.9 31.2 1.0
N G:TRP215 3.9 36.4 1.0
CA H:CYS14 4.0 33.8 1.0
C G:SER214 4.0 34.8 1.0
O G:TRP215 4.1 40.8 1.0
O G:HOH444 4.3 43.1 1.0
C H:PRO13 4.3 40.7 1.0
O G:HOH418 4.5 41.4 1.0
C H:3EG15 4.5 41.6 1.0
CB G:TRP215 4.6 33.5 1.0
CA G:GLY216 4.6 34.5 1.0
N H:CYS14 4.7 32.4 1.0
OG G:SER195 4.7 38.0 1.0

Reference:

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
Page generated: Tue Jul 15 23:05:31 2025

Last articles

Fe in 2FDI
Fe in 2FDJ
Fe in 2FDG
Fe in 2FD8
Fe in 2FB3
Fe in 2FD2
Fe in 2FB2
Fe in 2FCV
Fe in 2FCT
Fe in 2FC2
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy