Fluorine in PDB 7gch: Structure of Chymotrypsin-*Trifluoromethyl Ketone Inhibitor Complexes. Comparison of Slowly and Rapidly Equilibrating Inhibitors

Enzymatic activity of Structure of Chymotrypsin-*Trifluoromethyl Ketone Inhibitor Complexes. Comparison of Slowly and Rapidly Equilibrating Inhibitors

All present enzymatic activity of Structure of Chymotrypsin-*Trifluoromethyl Ketone Inhibitor Complexes. Comparison of Slowly and Rapidly Equilibrating Inhibitors:
3.4.21.1;

Protein crystallography data

The structure of Structure of Chymotrypsin-*Trifluoromethyl Ketone Inhibitor Complexes. Comparison of Slowly and Rapidly Equilibrating Inhibitors, PDB code: 7gch was solved by K.Brady, D.Ringe, R.H.Abeles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.80
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 69.300, 69.300, 97.600, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Chymotrypsin-*Trifluoromethyl Ketone Inhibitor Complexes. Comparison of Slowly and Rapidly Equilibrating Inhibitors (pdb code 7gch). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Chymotrypsin-*Trifluoromethyl Ketone Inhibitor Complexes. Comparison of Slowly and Rapidly Equilibrating Inhibitors, PDB code: 7gch:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7gch

Go back to Fluorine Binding Sites List in 7gch
Fluorine binding site 1 out of 3 in the Structure of Chymotrypsin-*Trifluoromethyl Ketone Inhibitor Complexes. Comparison of Slowly and Rapidly Equilibrating Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Chymotrypsin-*Trifluoromethyl Ketone Inhibitor Complexes. Comparison of Slowly and Rapidly Equilibrating Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F246

b:18.8
occ:1.00
 F11 G:LPF246 0.0 18.8 1.0
C1 G:LPF246 1.5 18.9 1.0
F12 G:LPF246 2.5 18.9 1.0
C2 G:LPF246 2.6 17.5 1.0
F13 G:LPF246 2.6 19.4 1.0
N3 G:LPF246 2.7 16.6 1.0
CN1 G:LPF246 2.9 17.6 1.0
C3 G:LPF246 3.0 16.8 1.0
OG G:SER195 3.1 11.7 1.0
ON1 G:LPF246 3.2 15.5 1.0
O F:HOH683 3.2 19.8 0.8
NE2 F:HIS57 3.3 4.8 1.0
O F:HOH511 3.3 28.6 1.0
CA1 G:LPF246 3.5 18.4 1.0
CN2 G:LPF246 3.5 17.9 1.0
CD2 F:HIS57 3.5 5.5 1.0
O2 G:LPF246 3.9 18.9 1.0
CB G:SER195 4.0 9.6 1.0
O G:HOH504 4.1 32.3 1.0
C4 G:LPF246 4.5 15.5 1.0
CE1 F:HIS57 4.6 3.9 1.0
CA2 G:LPF246 4.8 19.1 1.0
CG F:HIS57 4.8 5.9 1.0
NL1 G:LPF246 4.9 19.4 1.0

Fluorine binding site 2 out of 3 in 7gch

Go back to Fluorine Binding Sites List in 7gch
Fluorine binding site 2 out of 3 in the Structure of Chymotrypsin-*Trifluoromethyl Ketone Inhibitor Complexes. Comparison of Slowly and Rapidly Equilibrating Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Chymotrypsin-*Trifluoromethyl Ketone Inhibitor Complexes. Comparison of Slowly and Rapidly Equilibrating Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F246

b:18.9
occ:1.00
 F12 G:LPF246 0.0 18.9 1.0
C1 G:LPF246 1.6 18.9 1.0
F13 G:LPF246 2.5 19.4 1.0
F11 G:LPF246 2.5 18.8 1.0
C2 G:LPF246 2.7 17.5 1.0
O2 G:LPF246 3.0 18.9 1.0
OG G:SER195 3.0 11.7 1.0
CB G:SER195 3.2 9.6 1.0
O F:HOH683 3.3 19.8 0.8
O F:PHE41 3.6 11.3 1.0
SG F:CYS42 3.6 5.7 1.0
C3 G:LPF246 3.9 16.8 1.0
N G:GLY193 4.1 12.2 1.0
N G:SER195 4.4 9.2 1.0
CA G:SER195 4.4 9.4 1.0
N3 G:LPF246 4.4 16.6 1.0
NE2 F:HIS57 4.4 4.8 1.0
O F:HOH511 4.5 28.6 1.0
CA G:GLY193 4.6 11.7 1.0
C F:PHE41 4.8 9.3 1.0
CB F:CYS42 4.8 8.0 1.0
SG F:CYS58 4.8 6.9 1.0
CD2 F:HIS57 4.9 5.5 1.0
C G:GLY193 4.9 11.5 1.0
CA F:CYS42 4.9 8.3 1.0

Fluorine binding site 3 out of 3 in 7gch

Go back to Fluorine Binding Sites List in 7gch
Fluorine binding site 3 out of 3 in the Structure of Chymotrypsin-*Trifluoromethyl Ketone Inhibitor Complexes. Comparison of Slowly and Rapidly Equilibrating Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Chymotrypsin-*Trifluoromethyl Ketone Inhibitor Complexes. Comparison of Slowly and Rapidly Equilibrating Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F246

b:19.4
occ:1.00
 F13 G:LPF246 0.0 19.4 1.0
C1 G:LPF246 1.6 18.9 1.0
C2 G:LPF246 2.4 17.5 1.0
F12 G:LPF246 2.5 18.9 1.0
F11 G:LPF246 2.6 18.8 1.0
C3 G:LPF246 2.7 16.8 1.0
O2 G:LPF246 2.8 18.9 1.0
N G:GLY193 3.3 12.2 1.0
CA G:MET192 3.3 12.6 1.0
ON1 G:LPF246 3.4 15.5 1.0
N3 G:LPF246 3.5 16.6 1.0
O G:HOH504 3.5 32.3 1.0
CB G:MET192 3.7 13.3 1.0
CG G:MET192 3.7 15.6 1.0
CN1 G:LPF246 3.8 17.6 1.0
OG G:SER195 3.8 11.7 1.0
C G:MET192 3.8 12.2 1.0
C4 G:LPF246 4.0 15.5 1.0
O F:HOH511 4.5 28.6 1.0
CA G:GLY193 4.5 11.7 1.0
N G:MET192 4.5 12.7 1.0
CB G:SER195 4.7 9.6 1.0
O G:CYS191 5.0 13.2 1.0

Reference:

K.Brady, A.Z.Wei, D.Ringe, R.H.Abeles. Structure of Chymotrypsin-Trifluoromethyl Ketone Inhibitor Complexes: Comparison of Slowly and Rapidly Equilibrating Inhibitors. Biochemistry V. 29 7600 1990.
ISSN: ISSN 0006-2960
PubMed: 2271520
DOI: 10.1021/BI00485A009
Page generated: Fri Aug 2 07:34:26 2024

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