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Fluorine in PDB 6qkk: Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1)

Protein crystallography data

The structure of Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1), PDB code: 6qkk was solved by S.Davis, R.V.Bueno, A.Dawson, W.N.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.88 / 2.20
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 210.995, 131.583, 131.825, 90.00, 102.77, 90.00
R / Rfree (%) 19.9 / 22.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1) (pdb code 6qkk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 10 binding sites of Fluorine where determined in the Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1), PDB code: 6qkk:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 10 in 6qkk

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Fluorine binding site 1 out of 10 in the Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:13.7
occ:1.00
 F A:H92401 0.0 13.7 1.0
C9 A:H92401 1.3 13.6 1.0
N1 A:H92401 2.2 13.4 1.0
C8 A:H92401 2.4 14.0 1.0
C11 A:H92401 2.9 14.6 1.0
C16 A:H92401 3.1 14.9 1.0
O B:HOH570 3.4 5.0 1.0
C10 A:H92401 3.4 13.4 1.0
C7 A:H92401 3.6 13.7 1.0
CG2 B:VAL125 3.6 8.5 1.0
O B:MET133 3.8 10.7 1.0
C12 A:H92401 4.0 14.7 1.0
C6 A:H92401 4.0 13.5 1.0
CG1 A:VAL165 4.1 9.3 1.0
CG1 B:ILE135 4.2 7.9 1.0
O B:ILE123 4.3 9.2 1.0
C15 A:H92401 4.3 15.2 1.0
N B:VAL125 4.3 8.5 1.0
CB B:VAL125 4.3 8.5 1.0
CB A:VAL165 4.4 9.2 1.0
CD1 B:ILE135 4.5 7.9 1.0
C B:MET133 4.6 11.2 1.0
N B:ILE135 4.6 8.2 1.0
CA A:VAL165 4.7 9.2 1.0
C B:ALA124 4.7 8.6 1.0
CA B:ALA124 4.7 8.8 1.0
CB B:ILE135 4.7 7.9 1.0
CA B:PHE134 4.9 9.2 1.0
CA B:VAL125 5.0 8.5 1.0

Fluorine binding site 2 out of 10 in 6qkk

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Fluorine binding site 2 out of 10 in the Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:12.6
occ:1.00
 F B:H92401 0.0 12.6 1.0
C9 B:H92401 1.3 13.1 1.0
N1 B:H92401 2.2 12.8 1.0
C8 B:H92401 2.3 13.6 1.0
C11 B:H92401 2.9 14.5 1.0
C12 B:H92401 3.0 14.9 1.0
C10 B:H92401 3.4 13.0 1.0
O C:HOH553 3.4 5.0 1.0
CG2 C:VAL125 3.5 9.6 1.0
C7 B:H92401 3.6 13.3 1.0
CG1 B:VAL165 3.9 7.1 1.0
O C:MET133 3.9 12.7 1.0
C6 B:H92401 4.0 13.2 1.0
C16 B:H92401 4.1 15.1 1.0
O C:ILE123 4.2 10.0 1.0
N C:VAL125 4.2 9.6 1.0
C13 B:H92401 4.3 15.3 1.0
CB B:VAL165 4.3 7.1 1.0
CB C:VAL125 4.4 9.6 1.0
CG1 C:ILE135 4.4 9.2 1.0
CD1 C:ILE135 4.5 9.3 1.0
CA C:ALA124 4.6 9.7 1.0
C C:MET133 4.6 13.0 1.0
N C:ILE135 4.6 9.2 1.0
C C:ALA124 4.6 9.6 1.0
CA B:VAL165 4.7 7.0 1.0
CA C:PHE134 4.8 10.6 1.0
CB C:ILE135 4.8 9.0 1.0
N C:PHE134 5.0 11.6 1.0
CG C:MET133 5.0 18.8 1.0
CA C:VAL125 5.0 9.7 1.0

Fluorine binding site 3 out of 10 in 6qkk

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Fluorine binding site 3 out of 10 in the Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:15.2
occ:1.00
 F C:H92401 0.0 15.2 1.0
C9 C:H92401 1.3 15.3 1.0
N1 C:H92401 2.2 15.2 1.0
C8 C:H92401 2.4 15.5 1.0
C11 C:H92401 2.9 16.3 1.0
C12 C:H92401 3.2 16.6 1.0
O D:HOH559 3.4 5.0 1.0
C10 C:H92401 3.4 15.4 1.0
CG2 D:VAL125 3.5 10.5 1.0
C7 C:H92401 3.6 15.4 1.0
O D:MET133 4.0 12.5 1.0
C6 C:H92401 4.0 15.5 1.0
C16 C:H92401 4.1 16.7 1.0
CG1 C:VAL165 4.1 10.0 1.0
CG1 D:ILE135 4.2 9.4 1.0
O D:ILE123 4.3 11.5 1.0
CB D:VAL125 4.4 10.6 1.0
C13 C:H92401 4.4 17.1 1.0
N D:VAL125 4.4 10.6 1.0
CB C:VAL165 4.4 9.9 1.0
CD1 D:ILE135 4.5 9.4 1.0
N D:ILE135 4.6 9.8 1.0
C D:MET133 4.7 13.0 1.0
CA C:VAL165 4.7 9.9 1.0
C D:ALA124 4.7 10.6 1.0
CA D:ALA124 4.7 10.7 1.0
CB D:ILE135 4.8 9.4 1.0
CA D:PHE134 4.9 10.9 1.0

Fluorine binding site 4 out of 10 in 6qkk

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Fluorine binding site 4 out of 10 in the Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:14.4
occ:1.00
 F D:H92401 0.0 14.4 1.0
C9 D:H92401 1.3 14.5 1.0
N1 D:H92401 2.2 14.3 1.0
C8 D:H92401 2.3 14.8 1.0
C11 D:H92401 2.9 15.0 1.0
C12 D:H92401 3.1 15.1 1.0
O E:HOH450 3.4 5.0 1.0
C10 D:H92401 3.4 14.2 1.0
CG2 E:VAL125 3.6 10.9 1.0
C7 D:H92401 3.6 14.5 1.0
O E:MET133 4.0 12.1 1.0
C6 D:H92401 4.0 14.3 1.0
CG1 D:VAL165 4.0 10.0 1.0
C16 D:H92401 4.1 15.2 1.0
CG1 E:ILE135 4.2 9.0 1.0
C13 D:H92401 4.3 15.3 1.0
O E:ILE123 4.3 10.4 1.0
CB D:VAL165 4.3 10.1 1.0
CB E:VAL125 4.4 10.9 1.0
N E:VAL125 4.4 10.6 1.0
CD1 E:ILE135 4.5 9.0 1.0
N E:ILE135 4.5 9.2 1.0
C E:MET133 4.6 12.6 1.0
CA D:VAL165 4.7 10.0 1.0
CB E:ILE135 4.7 8.9 1.0
CA E:ALA124 4.7 10.6 1.0
C E:ALA124 4.8 10.5 1.0
CA E:PHE134 4.9 10.4 1.0

Fluorine binding site 5 out of 10 in 6qkk

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Fluorine binding site 5 out of 10 in the Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F302

b:14.2
occ:1.00
 F E:H92302 0.0 14.2 1.0
C9 E:H92302 1.3 14.5 1.0
N1 E:H92302 2.2 14.6 1.0
C8 E:H92302 2.4 14.9 1.0
C11 E:H92302 2.9 15.2 1.0
C16 E:H92302 3.1 15.2 1.0
O A:HOH566 3.3 8.8 1.0
C10 E:H92302 3.4 14.6 1.0
C7 E:H92302 3.6 14.6 1.0
CG2 A:VAL125 3.7 9.8 1.0
CG1 E:VAL165 3.9 9.3 1.0
O A:MET133 4.0 12.3 1.0
C6 E:H92302 4.0 14.6 1.0
C12 E:H92302 4.1 15.4 1.0
CG1 A:ILE135 4.2 8.9 1.0
CB E:VAL165 4.3 9.3 1.0
O A:ILE123 4.3 9.5 1.0
CD1 A:ILE135 4.3 9.0 1.0
C15 E:H92302 4.3 15.7 1.0
CB A:VAL125 4.4 9.8 1.0
N A:VAL125 4.4 9.7 1.0
N A:ILE135 4.6 9.2 1.0
CA E:VAL165 4.7 9.3 1.0
C A:MET133 4.7 12.6 1.0
CB A:ILE135 4.7 8.9 1.0
CA A:ALA124 4.7 9.5 1.0
C A:ALA124 4.7 9.6 1.0
CA A:PHE134 4.9 10.5 1.0

Fluorine binding site 6 out of 10 in 6qkk

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Fluorine binding site 6 out of 10 in the Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F401

b:15.5
occ:1.00
 F F:H92401 0.0 15.5 1.0
C9 F:H92401 1.3 15.7 1.0
N1 F:H92401 2.2 15.2 1.0
C8 F:H92401 2.4 16.2 1.0
C11 F:H92401 2.9 17.1 1.0
C16 F:H92401 3.1 17.6 1.0
O G:HOH556 3.4 6.7 1.0
C10 F:H92401 3.4 15.1 1.0
CG2 G:VAL125 3.5 12.9 1.0
C7 F:H92401 3.6 15.6 1.0
CG1 F:VAL165 3.9 11.0 1.0
O G:MET133 3.9 15.2 1.0
C6 F:H92401 4.0 15.3 1.0
C12 F:H92401 4.1 17.5 1.0
O G:ILE123 4.2 12.9 1.0
CB F:VAL165 4.2 10.9 1.0
C15 F:H92401 4.3 18.0 1.0
CB G:VAL125 4.3 12.9 1.0
CG1 G:ILE135 4.3 11.9 1.0
CD1 G:ILE135 4.4 12.0 1.0
N G:VAL125 4.4 12.6 1.0
CA F:VAL165 4.6 10.9 1.0
N G:ILE135 4.6 12.1 1.0
C G:MET133 4.7 15.8 1.0
C G:ALA124 4.7 12.8 1.0
CA G:ALA124 4.8 12.8 1.0
CB G:ILE135 4.8 11.8 1.0
CA G:PHE134 5.0 13.4 1.0

Fluorine binding site 7 out of 10 in 6qkk

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Fluorine binding site 7 out of 10 in the Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F401

b:16.9
occ:1.00
 F G:H92401 0.0 16.9 1.0
C9 G:H92401 1.3 17.1 1.0
N1 G:H92401 2.2 16.9 1.0
C8 G:H92401 2.3 17.4 1.0
C11 G:H92401 2.9 17.8 1.0
C12 G:H92401 3.1 18.2 1.0
O H:HOH547 3.2 8.6 1.0
C10 G:H92401 3.4 16.9 1.0
CG2 H:VAL125 3.6 16.0 1.0
C7 G:H92401 3.6 17.3 1.0
CG1 G:VAL165 3.8 12.2 1.0
O H:MET133 4.0 16.0 1.0
C16 G:H92401 4.0 18.0 1.0
C6 G:H92401 4.0 17.2 1.0
CB G:VAL165 4.2 12.1 1.0
O H:ILE123 4.2 14.8 1.0
CG1 H:ILE135 4.3 12.2 1.0
C13 G:H92401 4.3 18.6 1.0
CB H:VAL125 4.4 15.9 1.0
CD1 H:ILE135 4.4 12.3 1.0
N H:VAL125 4.5 15.7 1.0
CA G:VAL165 4.6 12.0 1.0
N H:ILE135 4.6 12.2 1.0
C H:ALA124 4.7 15.6 1.0
C H:MET133 4.7 16.4 1.0
CB H:ILE135 4.7 12.2 1.0
CA H:ALA124 4.7 15.3 1.0
CA H:PHE134 4.9 13.6 1.0

Fluorine binding site 8 out of 10 in 6qkk

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Fluorine binding site 8 out of 10 in the Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F401

b:19.7
occ:1.00
 F H:H92401 0.0 19.7 1.0
C9 H:H92401 1.3 19.6 1.0
N1 H:H92401 2.2 19.4 1.0
C8 H:H92401 2.3 20.1 1.0
C11 H:H92401 2.9 20.6 1.0
C16 H:H92401 3.1 21.1 1.0
O I:HOH543 3.4 8.3 1.0
C10 H:H92401 3.4 19.6 1.0
C7 H:H92401 3.6 20.1 1.0
CG2 I:VAL125 3.6 15.6 1.0
CG1 H:VAL165 4.0 14.7 1.0
C6 H:H92401 4.0 20.0 1.0
O I:MET133 4.0 16.3 1.0
C12 H:H92401 4.1 21.0 1.0
O I:ILE123 4.2 15.3 1.0
CB H:VAL165 4.3 14.8 1.0
CG1 I:ILE135 4.3 11.6 1.0
CB I:VAL125 4.3 15.6 1.0
C15 H:H92401 4.3 21.3 1.0
N I:VAL125 4.4 15.3 1.0
CD1 I:ILE135 4.5 11.7 1.0
N I:ILE135 4.6 12.0 1.0
C I:ALA124 4.7 15.2 1.0
C I:MET133 4.7 16.4 1.0
CA I:ALA124 4.7 15.3 1.0
CA H:VAL165 4.7 14.6 1.0
CB I:ILE135 4.7 11.5 1.0
CA I:PHE134 4.8 13.3 1.0

Fluorine binding site 9 out of 10 in 6qkk

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Fluorine binding site 9 out of 10 in the Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F401

b:16.3
occ:1.00
 F I:H92401 0.0 16.3 1.0
C9 I:H92401 1.3 16.7 1.0
N1 I:H92401 2.2 16.3 1.0
C8 I:H92401 2.4 17.2 1.0
C11 I:H92401 2.9 18.2 1.0
C16 I:H92401 3.1 18.6 1.0
O J:HOH445 3.3 6.6 1.0
C10 I:H92401 3.4 16.4 1.0
CG2 J:VAL125 3.5 12.2 1.0
C7 I:H92401 3.6 16.6 1.0
CG1 I:VAL165 3.9 14.2 1.0
C6 I:H92401 4.0 16.8 1.0
C12 I:H92401 4.1 18.9 1.0
CB I:VAL165 4.2 14.2 1.0
O J:MET133 4.3 15.7 1.0
CG1 J:ILE135 4.3 10.6 1.0
C15 I:H92401 4.3 19.2 1.0
O J:ILE123 4.3 13.0 1.0
CD1 J:ILE135 4.4 10.7 1.0
CB J:VAL125 4.4 12.3 1.0
N J:VAL125 4.4 12.4 1.0
CA I:VAL165 4.6 14.2 1.0
N J:ILE135 4.6 11.2 1.0
CB J:ILE135 4.7 10.7 1.0
CA J:ALA124 4.7 12.6 1.0
C J:ALA124 4.7 12.4 1.0
C J:MET133 4.8 16.0 1.0
CA J:PHE134 4.8 12.9 1.0

Fluorine binding site 10 out of 10 in 6qkk

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Fluorine binding site 10 out of 10 in the Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Aplysia Californica Achbp in Complex with 2-Fluoro- (Carbamoylpyridinyl)Deschloroepibatidine Analogue (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
J:F302

b:16.6
occ:1.00
 F J:H92302 0.0 16.6 1.0
C9 J:H92302 1.3 17.0 1.0
N1 J:H92302 2.2 16.8 1.0
C8 J:H92302 2.4 17.6 1.0
C11 J:H92302 2.9 18.5 1.0
C16 J:H92302 3.1 19.0 1.0
O F:HOH555 3.4 5.0 1.0
C10 J:H92302 3.4 16.9 1.0
CG2 F:VAL125 3.5 10.7 1.0
C7 J:H92302 3.6 17.1 1.0
CG1 J:VAL165 3.9 9.8 1.0
O F:MET133 4.0 13.4 1.0
C6 J:H92302 4.0 17.0 1.0
C12 J:H92302 4.1 18.9 1.0
CB J:VAL165 4.2 9.7 1.0
O F:ILE123 4.2 10.6 1.0
CG1 F:ILE135 4.2 9.6 1.0
N F:VAL125 4.3 10.5 1.0
C15 J:H92302 4.3 19.4 1.0
CB F:VAL125 4.3 10.6 1.0
CD1 F:ILE135 4.4 9.6 1.0
C F:ALA124 4.6 10.6 1.0
CA F:ALA124 4.6 10.5 1.0
CA J:VAL165 4.6 9.7 1.0
N F:ILE135 4.7 9.9 1.0
C F:MET133 4.7 13.7 1.0
CB F:ILE135 4.8 9.5 1.0
CG F:MET133 4.9 20.1 1.0
CA F:PHE134 4.9 11.0 1.0
CA F:VAL125 5.0 10.7 1.0

Reference:

R.V.Bueno, S.Davis, A.Dawson, W.N.Hunter. Aplysia Californica Achbp in Complex with 2-Fluoro-(Carbamoylpyridinyl)Deschloroepibatidine Analogue (1) To Be Published.
Page generated: Fri Aug 2 00:55:16 2024

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