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Fluorine in PDB 4qac: X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine

Protein crystallography data

The structure of X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine, PDB code: 4qac was solved by K.Kaczanowska, M.Harel, Z.Radic', J.-P.Changeux, M.G.Finn, P.Taylor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.83 / 2.10
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 240.061, 75.504, 149.757, 90.00, 117.96, 90.00
R / Rfree (%) 20 / 24.7

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30;

Binding sites:

The binding sites of Fluorine atom in the X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine (pdb code 4qac). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 30 binding sites of Fluorine where determined in the X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine, PDB code: 4qac:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 30 in 4qac

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Fluorine binding site 1 out of 30 in the X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:26.8
occ:1.00
 F1 A:KK3304 0.0 26.8 1.0
C15 A:KK3304 1.4 26.5 1.0
F3 A:KK3304 2.1 31.2 1.0
F2 A:KK3304 2.2 27.4 1.0
C14 A:KK3304 2.4 18.7 1.0
C16 A:KK3304 2.9 22.3 1.0
CG B:MET114 3.2 19.3 1.0
CB B:MET114 3.4 16.6 1.0
N B:MET114 3.5 13.3 1.0
C13 A:KK3304 3.6 25.2 1.0
O B:LEU112 3.6 16.6 1.0
SD B:MET114 3.8 28.9 1.0
C B:LEU112 3.9 19.5 1.0
C B:TYR113 4.0 15.9 1.0
CA B:MET114 4.0 20.5 1.0
CB B:LEU112 4.1 19.7 1.0
O B:HOH439 4.2 22.1 1.0
CE B:MET114 4.2 39.4 1.0
CA B:TYR113 4.2 15.6 1.0
N B:TYR113 4.3 15.1 1.0
C17 A:KK3304 4.3 21.4 1.0
CA B:LEU112 4.7 20.0 1.0
CG B:ARG104 4.7 18.6 1.0
C12 A:KK3304 4.8 27.9 1.0
O B:MET114 4.8 14.8 1.0
O B:TYR113 4.8 18.8 1.0
CD1 B:LEU112 4.8 26.7 1.0
C B:MET114 4.9 15.0 1.0
CG B:LEU112 4.9 26.9 1.0
N B:ARG104 4.9 17.0 1.0
CB B:ARG104 5.0 21.1 1.0

Fluorine binding site 2 out of 30 in 4qac

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Fluorine binding site 2 out of 30 in the X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:27.4
occ:1.00
 F2 A:KK3304 0.0 27.4 1.0
C15 A:KK3304 1.4 26.5 1.0
F3 A:KK3304 2.1 31.2 1.0
F1 A:KK3304 2.2 26.8 1.0
C14 A:KK3304 2.4 18.7 1.0
C13 A:KK3304 2.8 25.2 1.0
CD1 B:LEU112 3.5 26.7 1.0
CG B:ARG104 3.6 18.6 1.0
C16 A:KK3304 3.7 22.3 1.0
O B:HOH422 3.9 26.2 1.0
CB B:LEU112 4.0 19.7 1.0
CB B:ARG104 4.0 21.1 1.0
CG B:LEU112 4.1 26.9 1.0
C12 A:KK3304 4.2 27.9 1.0
CE B:MET114 4.3 39.4 1.0
SD B:MET114 4.5 28.9 1.0
O B:LEU112 4.5 16.6 1.0
CG B:MET114 4.6 19.3 1.0
C17 A:KK3304 4.9 21.4 1.0
C B:LEU112 4.9 19.5 1.0
OH A:TYR192 5.0 32.3 1.0
CD B:ARG104 5.0 23.8 1.0

Fluorine binding site 3 out of 30 in 4qac

Go back to Fluorine Binding Sites List in 4qac
Fluorine binding site 3 out of 30 in the X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:31.2
occ:1.00
 F3 A:KK3304 0.0 31.2 1.0
C15 A:KK3304 1.3 26.5 1.0
F1 A:KK3304 2.1 26.8 1.0
F2 A:KK3304 2.1 27.4 1.0
C14 A:KK3304 2.4 18.7 1.0
CG B:ARG104 3.0 18.6 1.0
C16 A:KK3304 3.0 22.3 1.0
C13 A:KK3304 3.4 25.2 1.0
CG2 A:THR144 3.8 15.3 1.0
CB B:ARG104 3.8 21.1 1.0
N B:ARG104 4.0 17.0 1.0
CB A:THR144 4.1 20.4 1.0
O B:LEU112 4.2 16.6 1.0
CD B:ARG104 4.2 23.8 1.0
C17 A:KK3304 4.3 21.4 1.0
O B:HOH439 4.4 22.1 1.0
CA B:ARG104 4.5 17.2 1.0
CA A:THR144 4.5 16.6 1.0
C B:ALA103 4.6 17.9 1.0
C12 A:KK3304 4.6 27.9 1.0
O B:LEU102 4.7 17.1 1.0
CA B:ALA103 5.0 17.3 1.0
C B:LEU112 5.0 19.5 1.0
C11 A:KK3304 5.0 17.4 1.0

Fluorine binding site 4 out of 30 in 4qac

Go back to Fluorine Binding Sites List in 4qac
Fluorine binding site 4 out of 30 in the X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F303

b:25.7
occ:1.00
 F1 B:KK3303 0.0 25.7 1.0
C15 B:KK3303 1.3 28.4 1.0
F2 B:KK3303 2.2 34.8 1.0
F3 B:KK3303 2.2 26.6 1.0
C14 B:KK3303 2.4 21.9 1.0
C13 B:KK3303 2.8 27.9 1.0
CG C:ARG104 3.3 19.1 1.0
C16 B:KK3303 3.7 21.4 1.0
CB C:LEU112 3.7 11.3 1.0
CD1 C:LEU112 3.8 25.0 1.0
CB C:ARG104 3.9 14.4 1.0
O C:HOH412 3.9 25.4 1.0
C12 B:KK3303 4.2 28.2 1.0
CG C:LEU112 4.2 16.3 1.0
O C:LEU112 4.4 11.8 1.0
CE C:MET114 4.4 22.5 1.0
SD C:MET114 4.7 24.8 1.0
CG C:MET114 4.7 16.9 1.0
CD C:ARG104 4.7 21.7 1.0
C C:LEU112 4.7 14.7 1.0
N C:ARG104 4.8 11.9 1.0
C17 B:KK3303 4.8 22.2 1.0
CA C:LEU112 4.9 13.4 1.0
CA C:ARG104 5.0 13.2 1.0

Fluorine binding site 5 out of 30 in 4qac

Go back to Fluorine Binding Sites List in 4qac
Fluorine binding site 5 out of 30 in the X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F303

b:34.8
occ:1.00
 F2 B:KK3303 0.0 34.8 1.0
C15 B:KK3303 1.4 28.4 1.0
F3 B:KK3303 2.2 26.6 1.0
F1 B:KK3303 2.2 25.7 1.0
C14 B:KK3303 2.4 21.9 1.0
C16 B:KK3303 3.1 21.4 1.0
CG C:ARG104 3.1 19.1 1.0
C13 B:KK3303 3.4 27.9 1.0
CG2 B:THR144 3.5 16.9 1.0
O C:LEU112 3.9 11.8 1.0
N C:ARG104 3.9 11.9 1.0
CB C:ARG104 3.9 14.4 1.0
CB B:THR144 4.0 15.7 1.0
CD C:ARG104 4.2 21.7 1.0
C17 B:KK3303 4.3 22.2 1.0
CA B:THR144 4.5 11.6 1.0
C C:ALA103 4.5 12.2 1.0
O C:LEU102 4.5 11.4 1.0
CA C:ARG104 4.5 13.2 1.0
C12 B:KK3303 4.6 28.2 1.0
C C:LEU112 4.7 14.7 1.0
CA C:ALA103 4.8 10.6 1.0
CB C:LEU112 4.8 11.3 1.0
N C:MET114 4.9 12.7 1.0
C11 B:KK3303 5.0 20.7 1.0

Fluorine binding site 6 out of 30 in 4qac

Go back to Fluorine Binding Sites List in 4qac
Fluorine binding site 6 out of 30 in the X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F303

b:26.6
occ:1.00
 F3 B:KK3303 0.0 26.6 1.0
C15 B:KK3303 1.4 28.4 1.0
F2 B:KK3303 2.2 34.8 1.0
F1 B:KK3303 2.2 25.7 1.0
C14 B:KK3303 2.5 21.9 1.0
C16 B:KK3303 3.0 21.4 1.0
CG C:MET114 3.0 16.9 1.0
CB C:MET114 3.3 17.3 1.0
N C:MET114 3.4 12.7 1.0
O C:LEU112 3.5 11.8 1.0
C13 B:KK3303 3.6 27.9 1.0
C C:LEU112 3.7 14.7 1.0
CB C:LEU112 3.8 11.3 1.0
SD C:MET114 3.8 24.8 1.0
CA C:MET114 4.0 15.8 1.0
C C:TYR113 4.0 12.9 1.0
N C:TYR113 4.0 12.9 1.0
CA C:TYR113 4.0 14.3 1.0
CE C:MET114 4.1 22.5 1.0
C17 B:KK3303 4.3 22.2 1.0
CA C:LEU112 4.4 13.4 1.0
CG C:ARG104 4.7 19.1 1.0
O C:MET114 4.8 14.6 1.0
C C:MET114 4.8 12.4 1.0
C12 B:KK3303 4.8 28.2 1.0
O C:TYR113 4.9 13.9 1.0
CD1 C:LEU112 4.9 25.0 1.0
N C:ARG104 4.9 11.9 1.0
CG C:LEU112 4.9 16.3 1.0

Fluorine binding site 7 out of 30 in 4qac

Go back to Fluorine Binding Sites List in 4qac
Fluorine binding site 7 out of 30 in the X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F301

b:22.0
occ:1.00
 F1 C:KK3301 0.0 22.0 1.0
C15 C:KK3301 1.3 22.5 1.0
F3 C:KK3301 2.1 23.8 1.0
F2 C:KK3301 2.2 24.2 1.0
C14 C:KK3301 2.4 15.9 1.0
C16 C:KK3301 3.0 18.0 1.0
CG D:MET114 3.2 15.0 1.0
CB D:MET114 3.4 17.3 1.0
N D:MET114 3.5 12.6 1.0
C13 C:KK3301 3.6 20.9 1.0
O D:HOH461 3.7 18.1 1.0
O D:LEU112 3.7 13.8 1.0
SD D:MET114 3.8 28.1 1.0
C D:LEU112 3.9 16.0 1.0
CB D:LEU112 4.0 17.5 1.0
C D:TYR113 4.0 16.0 1.0
CA D:MET114 4.0 13.1 1.0
CA D:TYR113 4.2 14.6 1.0
N D:TYR113 4.2 13.1 1.0
C17 C:KK3301 4.3 17.0 1.0
CA D:LEU112 4.6 14.8 1.0
CG D:ARG104 4.7 13.4 1.0
C12 C:KK3301 4.8 21.8 1.0
CE D:MET114 4.8 27.4 1.0
O D:TYR113 4.8 13.5 1.0
N D:ARG104 4.9 11.9 1.0
CD2 D:LEU112 4.9 21.0 1.0
C D:MET114 4.9 13.2 1.0
O D:MET114 4.9 13.7 1.0

Fluorine binding site 8 out of 30 in 4qac

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Fluorine binding site 8 out of 30 in the X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F301

b:24.2
occ:1.00
 F2 C:KK3301 0.0 24.2 1.0
C15 C:KK3301 1.4 22.5 1.0
F3 C:KK3301 2.2 23.8 1.0
F1 C:KK3301 2.2 22.0 1.0
C14 C:KK3301 2.4 15.9 1.0
C13 C:KK3301 2.8 20.9 1.0
CG D:ARG104 3.4 13.4 1.0
C16 C:KK3301 3.7 18.0 1.0
O D:HOH463 3.7 24.5 1.0
O D:HOH462 3.8 16.1 1.0
CB D:ARG104 3.9 14.5 1.0
CB D:LEU112 4.0 17.5 1.0
C12 C:KK3301 4.2 21.8 1.0
CD2 D:LEU112 4.2 21.0 1.0
O C:HOH442 4.3 21.6 1.0
SD D:MET114 4.6 28.1 1.0
O D:LEU112 4.6 13.8 1.0
CG D:LEU112 4.7 23.6 1.0
CG D:MET114 4.7 15.0 1.0
CD D:ARG104 4.8 12.7 1.0
C17 C:KK3301 4.8 17.0 1.0
N D:ARG104 4.8 11.9 1.0
OH C:TYR192 4.9 26.5 1.0
C D:LEU112 5.0 16.0 1.0
CA D:ARG104 5.0 14.5 1.0

Fluorine binding site 9 out of 30 in 4qac

Go back to Fluorine Binding Sites List in 4qac
Fluorine binding site 9 out of 30 in the X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F301

b:23.8
occ:1.00
 F3 C:KK3301 0.0 23.8 1.0
C15 C:KK3301 1.4 22.5 1.0
F1 C:KK3301 2.1 22.0 1.0
F2 C:KK3301 2.2 24.2 1.0
C14 C:KK3301 2.4 15.9 1.0
C16 C:KK3301 3.0 18.0 1.0
CG D:ARG104 3.2 13.4 1.0
C13 C:KK3301 3.4 20.9 1.0
CG2 C:THR144 3.7 9.6 1.0
CB C:THR144 3.9 15.1 1.0
O D:HOH461 3.9 18.1 1.0
CB D:ARG104 3.9 14.5 1.0
N D:ARG104 4.0 11.9 1.0
O D:LEU112 4.2 13.8 1.0
C17 C:KK3301 4.3 17.0 1.0
CD D:ARG104 4.3 12.7 1.0
CA C:THR144 4.4 12.3 1.0
C D:ALA103 4.5 14.1 1.0
CA D:ARG104 4.6 14.5 1.0
O D:LEU102 4.6 8.9 1.0
C12 C:KK3301 4.6 21.8 1.0
O C:HOH442 4.7 21.6 1.0
C D:LEU112 4.9 16.0 1.0
CA D:ALA103 4.9 14.5 1.0
C11 C:KK3301 5.0 16.2 1.0
CB D:LEU112 5.0 17.5 1.0

Fluorine binding site 10 out of 30 in 4qac

Go back to Fluorine Binding Sites List in 4qac
Fluorine binding site 10 out of 30 in the X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of X-Ray Structure of Acetylcholine Binding Protein (Achbp) in Complex with 4-(4-Methylpiperidin-1-Yl)-6-(4-(Trifluoromethyl)Phenyl) Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F304

b:27.7
occ:1.00
 F1 D:KK3304 0.0 27.7 1.0
C15 D:KK3304 1.3 24.9 1.0
F2 D:KK3304 2.1 29.5 1.0
F3 D:KK3304 2.2 23.1 1.0
C14 D:KK3304 2.4 21.3 1.0
C13 D:KK3304 2.8 26.1 1.0
CG E:ARG104 3.4 13.8 1.0
C16 D:KK3304 3.6 15.8 1.0
CE E:MET114 3.7 23.2 1.0
CB E:LEU112 3.8 13.2 1.0
CB E:ARG104 3.9 14.3 1.0
O E:HOH403 4.1 21.5 1.0
C12 D:KK3304 4.2 23.6 1.0
O E:LEU112 4.4 12.4 1.0
CD2 E:LEU112 4.4 16.9 1.0
CG E:LEU112 4.6 23.8 1.0
CG E:MET114 4.7 17.4 1.0
N E:ARG104 4.7 14.4 1.0
CD E:ARG104 4.7 17.3 1.0
C E:LEU112 4.8 16.1 1.0
C17 D:KK3304 4.8 14.1 1.0
SD E:MET114 4.9 23.9 1.0
CA E:ARG104 4.9 9.7 1.0
CA E:LEU112 4.9 12.2 1.0
OH D:TYR192 5.0 26.0 1.0

Reference:

K.Kaczanowska, M.Harel, Z.Radic, J.P.Changeux, M.G.Finn, P.Taylor. Structural Basis For Cooperative Interactions of Substituted 2-Aminopyrimidines with the Acetylcholine Binding Protein. Proc.Natl.Acad.Sci.Usa V. 111 10749 2014.
ISSN: ISSN 0027-8424
PubMed: 25006260
DOI: 10.1073/PNAS.1410992111
Page generated: Thu Aug 1 05:10:22 2024

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