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Fluorine in PDB 5n1k: Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Amino-1-(4-Fluorophenyl)Ethanol

Enzymatic activity of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Amino-1-(4-Fluorophenyl)Ethanol

All present enzymatic activity of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Amino-1-(4-Fluorophenyl)Ethanol:
2.7.11.11;

Protein crystallography data

The structure of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Amino-1-(4-Fluorophenyl)Ethanol, PDB code: 5n1k 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) 45.14 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.196, 71.512, 107.607, 90.00, 90.00, 90.00
R / Rfree (%) 17.5 / 20.7

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 2-Amino-1-(4-Fluorophenyl)Ethanol (pdb code 5n1k). 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 2-Amino-1-(4-Fluorophenyl)Ethanol, PDB code: 5n1k:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5n1k

Go back to Fluorine Binding Sites List in 5n1k
Fluorine binding site 1 out of 3 in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Amino-1-(4-Fluorophenyl)Ethanol


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 2-Amino-1-(4-Fluorophenyl)Ethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:57.0
occ:1.00
 F A:489401 0.0 57.0 1.0
C5 A:489401 1.4 43.1 1.0
C4 A:489401 2.3 35.4 1.0
C6 A:489401 2.3 37.2 1.0
O A:HOH569 2.4 43.6 1.0
CB A:ALA70 3.2 26.7 1.0
CD1 A:LEU173 3.5 28.5 1.0
C3 A:489401 3.6 38.0 1.0
C7 A:489401 3.6 30.1 1.0
CD1 A:LEU49 4.0 32.6 1.0
C2 A:489401 4.1 35.2 1.0
CD1 A:TYR122 4.1 28.1 1.0
N A:VAL123 4.3 24.2 1.0
CE1 A:TYR122 4.5 29.3 1.0
O A:VAL123 4.5 27.0 1.0
CZ A:PHE327 4.6 21.1 1.0
CG1 A:VAL57 4.6 30.0 1.0
CA A:ALA70 4.6 25.5 1.0
O A:GLU121 4.6 28.1 1.0
CA A:TYR122 4.8 25.9 1.0
CE1 A:PHE327 4.8 26.1 1.0
CG A:LEU173 4.9 27.4 1.0

Fluorine binding site 2 out of 3 in 5n1k

Go back to Fluorine Binding Sites List in 5n1k
Fluorine binding site 2 out of 3 in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Amino-1-(4-Fluorophenyl)Ethanol


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 2-Amino-1-(4-Fluorophenyl)Ethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:54.5
occ:1.00
 F A:489402 0.0 54.5 1.0
C5 A:489402 1.4 43.7 1.0
C6 A:489402 2.3 37.8 1.0
C4 A:489402 2.4 35.0 1.0
O A:LEU152 3.6 20.1 1.0
C7 A:489402 3.6 52.7 1.0
C3 A:489402 3.6 44.0 1.0
OE1 A:GLU155 3.6 24.1 1.0
CZ A:PHE100 3.7 22.6 1.0
CE1 A:PHE100 3.9 25.3 1.0
C2 A:489402 4.1 31.6 1.0
CE2 A:PHE18 4.2 26.9 1.0
CD2 A:LEU152 4.3 20.9 1.0
CD A:GLU155 4.3 24.9 1.0
N A:TYR156 4.3 18.3 1.0
CG A:GLU155 4.3 19.2 1.0
CD2 A:LEU19 4.4 28.2 1.0
CB A:GLU155 4.4 15.8 1.0
CB A:TYR156 4.4 18.2 1.0
C A:LEU152 4.4 17.1 1.0
CD2 A:PHE18 4.4 29.1 1.0
CB A:LEU152 4.5 17.5 1.0
CA A:LEU152 4.5 16.7 1.0
CA A:TYR156 4.6 22.1 1.0
C A:GLU155 4.9 22.7 1.0
CE2 A:PHE100 4.9 19.6 1.0

Fluorine binding site 3 out of 3 in 5n1k

Go back to Fluorine Binding Sites List in 5n1k
Fluorine binding site 3 out of 3 in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 2-Amino-1-(4-Fluorophenyl)Ethanol


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 2-Amino-1-(4-Fluorophenyl)Ethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F101

b:25.8
occ:1.00
 F B:489101 0.0 25.8 1.0
C5 B:489101 1.3 49.5 1.0
C4 B:489101 2.3 34.8 1.0
C6 B:489101 2.3 59.3 1.0
N B:ARG18 3.2 19.1 1.0
CA B:GLY17 3.5 21.3 1.0
C3 B:489101 3.5 23.4 1.0
C7 B:489101 3.5 64.6 1.0
C B:GLY17 3.8 17.3 1.0
C2 B:489101 4.0 55.8 1.0
CA B:ARG18 4.3 19.4 1.0
CB B:ARG18 4.4 18.9 1.0
CG B:ARG18 4.5 18.9 1.0
O B:ARG18 4.8 19.4 1.0
N B:GLY17 4.8 23.4 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 05:24:31 2025

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