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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

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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: Fri Aug 2 11:29:15 2024

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