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Fluorine in PDB 6gch: 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: 6gch was solved by K.Brady, A.Wei, D.Ringe, R.H.Abeles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 6.00 / 2.10
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 69.300, 69.300, 97.200, 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 6gch). 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: 6gch:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6gch

Go back to Fluorine Binding Sites List in 6gch
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:18.3
occ:1.00
F11 G:APF246 0.0 18.3 1.0
C1 G:APF246 1.3 17.4 1.0
F12 G:APF246 2.0 19.2 1.0
F13 G:APF246 2.2 17.6 1.0
C2 G:APF246 2.3 14.3 1.0
N3 G:APF246 2.8 12.4 1.0
C3 G:APF246 2.8 13.3 1.0
NE2 F:HIS57 2.8 11.8 1.0
O G:HOH366 3.0 28.2 1.0
OG G:SER195 3.0 4.9 1.0
CN1 G:APF246 3.2 11.8 1.0
CD2 F:HIS57 3.4 11.2 1.0
CB G:SER195 3.6 5.3 1.0
O2 G:APF246 3.6 13.7 1.0
CN2 G:APF246 3.7 11.8 1.0
O F:HOH433 3.8 12.9 1.0
ON1 G:APF246 3.8 12.2 1.0
CE1 F:HIS57 4.0 11.5 1.0
C4 G:APF246 4.3 13.3 1.0
O F:HOH369 4.7 16.1 1.0
CG F:HIS57 4.7 10.7 1.0
O G:SER214 4.7 5.8 1.0
SG F:CYS42 4.9 2.2 1.0
ND1 F:HIS57 5.0 11.1 1.0

Fluorine binding site 2 out of 3 in 6gch

Go back to Fluorine Binding Sites List in 6gch
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:19.2
occ:1.00
F12 G:APF246 0.0 19.2 1.0
C1 G:APF246 1.2 17.4 1.0
F13 G:APF246 1.9 17.6 1.0
F11 G:APF246 2.0 18.3 1.0
C2 G:APF246 2.3 14.3 1.0
O2 G:APF246 2.8 13.7 1.0
O F:HOH369 3.0 16.1 1.0
O F:HOH433 3.0 12.9 1.0
OG G:SER195 3.2 4.9 1.0
CB G:SER195 3.2 5.3 1.0
C3 G:APF246 3.5 13.3 1.0
O F:PHE41 3.6 5.3 1.0
SG F:CYS42 3.6 2.2 1.0
N G:GLY193 3.9 5.2 1.0
NE2 F:HIS57 4.0 11.8 1.0
O G:HOH366 4.0 28.2 1.0
N3 G:APF246 4.1 12.4 1.0
CA G:SER195 4.4 5.4 1.0
CA G:GLY193 4.4 5.3 1.0
N G:SER195 4.5 5.4 1.0
CD2 F:HIS57 4.7 11.2 1.0
C4 G:APF246 4.7 13.3 1.0
SG F:CYS58 4.8 5.3 1.0
C F:PHE41 4.9 5.6 1.0
CN1 G:APF246 4.9 11.8 1.0
C G:MET192 4.9 4.9 1.0
C G:GLY193 5.0 5.2 1.0
CA G:MET192 5.0 5.3 1.0

Fluorine binding site 3 out of 3 in 6gch

Go back to Fluorine Binding Sites List in 6gch
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:17.6
occ:1.00
F13 G:APF246 0.0 17.6 1.0
C1 G:APF246 1.3 17.4 1.0
F12 G:APF246 1.9 19.2 1.0
F11 G:APF246 2.2 18.3 1.0
C2 G:APF246 2.3 14.3 1.0
C3 G:APF246 2.6 13.3 1.0
O G:HOH366 2.7 28.2 1.0
O2 G:APF246 2.7 13.7 1.0
N3 G:APF246 3.2 12.4 1.0
O F:HOH369 3.3 16.1 1.0
N G:GLY193 3.5 5.2 1.0
CA G:MET192 3.6 5.3 1.0
OG G:SER195 3.7 4.9 1.0
CN1 G:APF246 3.7 11.8 1.0
ON1 G:APF246 3.9 12.2 1.0
CB G:MET192 4.0 5.0 1.0
CG G:MET192 4.0 4.6 1.0
C4 G:APF246 4.0 13.3 1.0
C G:MET192 4.1 4.9 1.0
O F:HOH433 4.3 12.9 1.0
CB G:SER195 4.4 5.3 1.0
CA G:GLY193 4.6 5.3 1.0
N G:MET192 4.8 5.1 1.0
CN2 G:APF246 4.9 11.8 1.0
NE2 F:HIS57 4.9 11.8 1.0
CP6 G:APF246 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: Thu Aug 1 20:26:36 2024

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