Atomistry » Fluorine » PDB 5mt0-5nk2 » 5n3d
Atomistry »
  Fluorine »
    PDB 5mt0-5nk2 »
      5n3d »

Fluorine in PDB 5n3d: Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-(Trifluoromethyl)Benzenecarboximidamide

Enzymatic activity of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-(Trifluoromethyl)Benzenecarboximidamide

All present enzymatic activity of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-(Trifluoromethyl)Benzenecarboximidamide:
2.7.11.11;

Protein crystallography data

The structure of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-(Trifluoromethyl)Benzenecarboximidamide, PDB code: 5n3d was solved by C.Siefker, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.46 / 1.77
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.419, 72.389, 108.383, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 19.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-(Trifluoromethyl)Benzenecarboximidamide (pdb code 5n3d). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-(Trifluoromethyl)Benzenecarboximidamide, PDB code: 5n3d:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5n3d

Go back to Fluorine Binding Sites List in 5n3d
Fluorine binding site 1 out of 3 in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-(Trifluoromethyl)Benzenecarboximidamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-(Trifluoromethyl)Benzenecarboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:48.9
occ:0.88
 F11 A:8NE401 0.0 48.9 0.9
C10 A:8NE401 1.3 48.5 0.9
F12 A:8NE401 2.1 49.2 0.9
F13 A:8NE401 2.1 50.5 0.9
C3 A:8NE401 2.3 44.9 0.9
H4 A:8NE401 2.6 50.9 0.9
C4 A:8NE401 2.8 42.4 0.9
HG21 A:VAL57 2.9 34.6 1.0
HA3 A:GLY50 3.4 31.4 1.0
C2 A:8NE401 3.6 42.4 0.9
HB A:VAL57 3.6 31.7 1.0
HG23 A:VAL57 3.6 34.6 1.0
CG2 A:VAL57 3.6 28.8 1.0
H2 A:8NE401 3.9 50.9 0.9
O A:HOH632 4.1 42.9 1.0
CB A:VAL57 4.1 26.4 1.0
HG11 A:VAL57 4.1 33.2 1.0
C5 A:8NE401 4.2 40.6 0.9
O A:HOH611 4.3 33.8 1.0
OE2 A:GLU127 4.4 24.1 1.0
CA A:GLY50 4.4 26.2 1.0
HG22 A:VAL57 4.5 34.6 1.0
CG1 A:VAL57 4.7 27.7 1.0
C1 A:8NE401 4.7 40.6 0.9
H5 A:8NE401 4.9 48.7 0.9
N A:GLY50 4.9 24.4 1.0
C A:GLY50 4.9 28.4 1.0
O A:LEU49 4.9 26.0 1.0
HA2 A:GLY50 5.0 31.4 1.0

Fluorine binding site 2 out of 3 in 5n3d

Go back to Fluorine Binding Sites List in 5n3d
Fluorine binding site 2 out of 3 in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-(Trifluoromethyl)Benzenecarboximidamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-(Trifluoromethyl)Benzenecarboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:49.2
occ:0.88
 F12 A:8NE401 0.0 49.2 0.9
C10 A:8NE401 1.3 48.5 0.9
F11 A:8NE401 2.1 48.9 0.9
F13 A:8NE401 2.1 50.5 0.9
C3 A:8NE401 2.3 44.9 0.9
H2 A:8NE401 2.5 50.9 0.9
HA3 A:GLY50 2.7 31.4 1.0
C2 A:8NE401 2.7 42.4 0.9
O A:LEU49 3.0 26.0 1.0
OE2 A:GLU127 3.4 24.1 1.0
O A:HOH525 3.4 29.0 1.0
CA A:GLY50 3.5 26.2 1.0
C A:LEU49 3.5 24.2 1.0
C4 A:8NE401 3.6 42.4 0.9
N A:GLY50 3.7 24.4 1.0
HB A:VAL57 3.7 31.7 1.0
HB3 A:LEU49 3.8 27.1 1.0
HA2 A:GLY50 3.9 31.4 1.0
H4 A:8NE401 4.0 50.9 0.9
HB2 A:LEU49 4.0 27.1 1.0
C1 A:8NE401 4.1 40.6 0.9
HE1 A:PHE327 4.1 27.9 1.0
O A:HOH632 4.2 42.9 1.0
HD1 A:PHE327 4.3 29.1 1.0
CB A:LEU49 4.3 22.6 1.0
HG21 A:VAL57 4.3 34.6 1.0
H A:GLY50 4.3 29.3 1.0
CD A:GLU127 4.5 24.3 1.0
HG11 A:VAL57 4.5 33.2 1.0
CA A:LEU49 4.6 22.7 1.0
CB A:VAL57 4.6 26.4 1.0
HG3 A:GLU127 4.6 21.6 1.0
C A:GLY50 4.6 28.4 1.0
CE1 A:PHE327 4.7 23.2 1.0
C5 A:8NE401 4.7 40.6 0.9
HD21 A:LEU173 4.7 37.2 1.0
H1 A:8NE401 4.8 48.7 0.9
HG2 A:GLU127 4.8 21.6 1.0
CD1 A:PHE327 4.8 24.2 1.0
CG2 A:VAL57 4.8 28.8 1.0
HG23 A:VAL57 4.9 34.6 1.0
CG A:GLU127 4.9 18.0 1.0
O A:HOH629 4.9 26.1 1.0
C6 A:8NE401 5.0 36.9 0.9
CG1 A:VAL57 5.0 27.7 1.0

Fluorine binding site 3 out of 3 in 5n3d

Go back to Fluorine Binding Sites List in 5n3d
Fluorine binding site 3 out of 3 in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-(Trifluoromethyl)Benzenecarboximidamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-(Trifluoromethyl)Benzenecarboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:50.5
occ:0.88
 F13 A:8NE401 0.0 50.5 0.9
C10 A:8NE401 1.3 48.5 0.9
F12 A:8NE401 2.1 49.2 0.9
F11 A:8NE401 2.1 48.9 0.9
C3 A:8NE401 2.4 44.9 0.9
OE2 A:GLU127 2.8 24.1 1.0
C4 A:8NE401 3.2 42.4 0.9
C2 A:8NE401 3.2 42.4 0.9
H4 A:8NE401 3.3 50.9 0.9
HG2 A:GLU127 3.4 21.6 1.0
HD21 A:LEU173 3.4 37.2 1.0
H2 A:8NE401 3.4 50.9 0.9
CD A:GLU127 3.7 24.3 1.0
O A:HOH632 3.8 42.9 1.0
CG A:GLU127 3.8 18.0 1.0
O A:GLU170 3.9 17.2 1.0
HG3 A:GLU127 3.9 21.6 1.0
HG1 A:THR183 4.2 51.1 1.0
HE1 A:PHE327 4.3 27.9 1.0
CD2 A:LEU173 4.3 31.0 1.0
O A:HOH525 4.3 29.0 1.0
C5 A:8NE401 4.3 40.6 0.9
C1 A:8NE401 4.4 40.6 0.9
HA3 A:GLY50 4.4 31.4 1.0
HD11 A:LEU173 4.5 40.7 1.0
HD23 A:LEU173 4.6 37.2 1.0
OE1 A:GLU127 4.8 24.0 1.0
HD22 A:LEU173 4.8 37.2 1.0
OG1 A:THR183 4.8 42.6 1.0
HG21 A:VAL57 4.8 34.6 1.0
C6 A:8NE401 4.9 36.9 0.9
HA A:ASN171 4.9 14.9 1.0
O A:LEU49 4.9 26.0 1.0

Reference:

C.Siefker, A.Heine, G.Klebe. A Crystallographic Fragment Study with Camp-Dependent Protein Kinase A To Be Published.
Page generated: Tue Jul 15 05:25:16 2025

Last articles

Mg in 5WMB
Mg in 5WM8
Mg in 5WNO
Mg in 5WNI
Mg in 5WMT
Mg in 5WM1
Mg in 5WM6
Mg in 5WM4
Mg in 5WKC
Mg in 5WM3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy