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Fluorine in PDB 9gkg: Crystal Structure of UNC119 in Complex with Squarunkin A

Protein crystallography data

The structure of Crystal Structure of UNC119 in Complex with Squarunkin A, PDB code: 9gkg was solved by T.Yelland, S.Ismail, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 74.40 / 2.21
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 78.73, 80.63, 191.03, 90, 90, 90
R / Rfree (%) 22.2 / 25.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of UNC119 in Complex with Squarunkin A (pdb code 9gkg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of UNC119 in Complex with Squarunkin A, PDB code: 9gkg:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 9gkg

Go back to Fluorine Binding Sites List in 9gkg
Fluorine binding site 1 out of 6 in the Crystal Structure of UNC119 in Complex with Squarunkin A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of UNC119 in Complex with Squarunkin A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:79.8
occ:1.00
F1 A:LRX301 0.0 79.8 1.0
C1 A:LRX301 1.3 79.8 1.0
F2 A:LRX301 2.1 81.5 1.0
F3 A:LRX301 2.1 83.7 1.0
C4 A:LRX301 2.4 75.8 1.0
C9 A:LRX301 3.0 67.4 1.0
C A:VAL89 3.3 40.0 1.0
N A:ARG90 3.3 42.5 1.0
C5 A:LRX301 3.4 68.3 1.0
O A:VAL89 3.5 41.9 1.0
CA A:ARG90 3.5 40.8 1.0
O A:ILE105 3.6 48.1 1.0
C A:ARG90 3.8 37.9 1.0
CA A:VAL89 3.9 36.4 1.0
CG2 A:ILE105 3.9 52.2 1.0
O A:PHE88 4.0 36.3 1.0
N A:PHE91 4.0 32.4 1.0
N A:LYS107 4.1 61.8 1.0
N A:VAL89 4.1 32.4 1.0
C A:PHE88 4.2 34.2 1.0
C A:LYS106 4.2 56.4 1.0
C A:ILE105 4.3 46.1 1.0
C8 A:LRX301 4.3 66.0 1.0
CA A:LYS106 4.4 52.2 1.0
O A:ARG90 4.5 34.3 1.0
CB A:LYS107 4.5 64.6 1.0
C6 A:LRX301 4.6 67.8 1.0
CB A:PHE91 4.6 33.5 1.0
N A:LYS106 4.7 51.0 1.0
O A:LYS106 4.7 54.5 1.0
CA A:LYS107 4.8 65.7 1.0
CB A:ILE105 4.9 52.7 1.0
CG1 A:ILE105 4.9 54.6 1.0
CB A:PHE88 4.9 34.5 1.0
C7 A:LRX301 4.9 67.1 1.0
CA A:PHE91 5.0 32.1 1.0
CB A:ARG90 5.0 44.5 1.0

Fluorine binding site 2 out of 6 in 9gkg

Go back to Fluorine Binding Sites List in 9gkg
Fluorine binding site 2 out of 6 in the Crystal Structure of UNC119 in Complex with Squarunkin A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of UNC119 in Complex with Squarunkin A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:81.5
occ:1.00
F2 A:LRX301 0.0 81.5 1.0
C1 A:LRX301 1.3 79.8 1.0
F1 A:LRX301 2.1 79.8 1.0
F3 A:LRX301 2.1 83.7 1.0
C4 A:LRX301 2.3 75.8 1.0
O A:PHE88 2.4 36.3 1.0
C9 A:LRX301 2.9 67.4 1.0
C A:PHE88 3.0 34.2 1.0
C5 A:LRX301 3.5 68.3 1.0
N A:VAL89 3.6 32.4 1.0
NZ A:LYS107 3.7 74.0 1.0
CB A:PHE88 3.8 34.5 1.0
CA A:VAL89 3.8 36.4 1.0
CA A:PHE88 4.0 35.6 1.0
C A:VAL89 4.0 40.0 1.0
O A:HOH479 4.1 56.1 1.0
CB A:LYS107 4.1 64.6 1.0
C8 A:LRX301 4.2 66.0 1.0
N A:ARG90 4.3 42.5 1.0
CG A:LYS107 4.3 68.6 1.0
O A:VAL89 4.5 41.9 1.0
C6 A:LRX301 4.6 67.8 1.0
CD A:LYS107 4.7 73.8 1.0
CE A:LYS107 4.8 74.5 1.0
N A:PHE88 4.8 35.8 1.0
N A:LYS107 4.9 61.8 1.0
C7 A:LRX301 4.9 67.1 1.0

Fluorine binding site 3 out of 6 in 9gkg

Go back to Fluorine Binding Sites List in 9gkg
Fluorine binding site 3 out of 6 in the Crystal Structure of UNC119 in Complex with Squarunkin A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of UNC119 in Complex with Squarunkin A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:83.7
occ:1.00
F3 A:LRX301 0.0 83.7 1.0
C1 A:LRX301 1.4 79.8 1.0
F2 A:LRX301 2.1 81.5 1.0
F1 A:LRX301 2.1 79.8 1.0
C4 A:LRX301 2.4 75.8 1.0
C5 A:LRX301 2.7 68.3 1.0
C9 A:LRX301 3.7 67.4 1.0
CB A:LYS107 3.7 64.6 1.0
N A:LYS107 3.9 61.8 1.0
CG A:LYS107 3.9 68.6 1.0
CA A:LYS107 3.9 65.7 1.0
C A:LYS106 4.0 56.4 1.0
O A:LYS106 4.1 54.5 1.0
C6 A:LRX301 4.1 67.8 1.0
O A:PHE88 4.2 36.3 1.0
CG1 A:ILE105 4.5 54.6 1.0
CG2 A:ILE105 4.5 52.2 1.0
NZ A:LYS107 4.6 74.0 1.0
O A:VAL89 4.7 41.9 1.0
C A:VAL89 4.8 40.0 1.0
C8 A:LRX301 4.8 66.0 1.0
CA A:LYS106 4.9 52.2 1.0
CD A:LYS107 4.9 73.8 1.0
O A:ILE105 4.9 48.1 1.0
C7 A:LRX301 5.0 67.1 1.0
CA A:VAL89 5.0 36.4 1.0

Fluorine binding site 4 out of 6 in 9gkg

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Fluorine binding site 4 out of 6 in the Crystal Structure of UNC119 in Complex with Squarunkin A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of UNC119 in Complex with Squarunkin A within 5.0Å range:
probe atom residue distance (Å) B Occ
K:F302

b:58.0
occ:1.00
F1 K:LRX302 0.0 58.0 1.0
C1 K:LRX302 1.3 57.1 1.0
F3 K:LRX302 2.1 64.0 1.0
F2 K:LRX302 2.1 54.5 1.0
C4 K:LRX302 2.3 56.9 1.0
O K:PHE88 2.7 41.0 1.0
C9 K:LRX302 2.8 54.0 1.0
C K:PHE88 3.0 36.4 1.0
CB K:PHE88 3.4 38.3 1.0
N K:VAL89 3.5 33.1 1.0
C5 K:LRX302 3.6 52.3 1.0
CA K:VAL89 3.7 37.5 1.0
N K:ARG90 3.8 41.4 1.0
C K:VAL89 3.8 38.6 1.0
CA K:PHE88 3.8 39.9 1.0
C8 K:LRX302 4.1 54.3 1.0
CE K:LYS107 4.2 84.0 1.0
O K:VAL89 4.4 41.2 1.0
CA K:ARG90 4.5 43.5 1.0
CG K:LYS107 4.5 76.3 1.0
C K:ARG90 4.6 40.1 1.0
C6 K:LRX302 4.7 53.7 1.0
N K:PHE88 4.8 42.8 1.0
O K:ARG90 4.8 38.1 1.0
CG K:PHE88 4.8 36.6 1.0
C7 K:LRX302 4.9 54.7 1.0
CD K:LYS107 5.0 78.9 1.0

Fluorine binding site 5 out of 6 in 9gkg

Go back to Fluorine Binding Sites List in 9gkg
Fluorine binding site 5 out of 6 in the Crystal Structure of UNC119 in Complex with Squarunkin A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of UNC119 in Complex with Squarunkin A within 5.0Å range:
probe atom residue distance (Å) B Occ
K:F302

b:54.5
occ:1.00
F2 K:LRX302 0.0 54.5 1.0
C1 K:LRX302 1.3 57.1 1.0
F3 K:LRX302 2.1 64.0 1.0
F1 K:LRX302 2.1 58.0 1.0
C4 K:LRX302 2.3 56.9 1.0
C5 K:LRX302 2.8 52.3 1.0
C9 K:LRX302 3.6 54.0 1.0
CG K:LYS107 3.6 76.3 1.0
O K:PHE88 4.0 41.0 1.0
CE K:LYS107 4.1 84.0 1.0
C6 K:LRX302 4.1 53.7 1.0
CD K:LYS107 4.3 78.9 1.0
CG2 K:ILE105 4.5 60.7 1.0
CB K:LYS107 4.6 74.8 1.0
CG1 K:ILE105 4.7 55.8 1.0
C8 K:LRX302 4.7 54.3 1.0
C K:PHE88 4.8 36.4 1.0
N K:LYS107 4.8 68.2 1.0
C K:LYS106 4.8 66.9 1.0
O K:LYS106 4.8 66.4 1.0
CD1 K:ILE105 4.8 57.3 1.0
C K:VAL89 4.9 38.6 1.0
C7 K:LRX302 4.9 54.7 1.0
O K:VAL89 5.0 41.2 1.0
NZ K:LYS107 5.0 86.1 1.0
CA K:VAL89 5.0 37.5 1.0

Fluorine binding site 6 out of 6 in 9gkg

Go back to Fluorine Binding Sites List in 9gkg
Fluorine binding site 6 out of 6 in the Crystal Structure of UNC119 in Complex with Squarunkin A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of UNC119 in Complex with Squarunkin A within 5.0Å range:
probe atom residue distance (Å) B Occ
K:F302

b:64.0
occ:1.00
F3 K:LRX302 0.0 64.0 1.0
C1 K:LRX302 1.3 57.1 1.0
F1 K:LRX302 2.1 58.0 1.0
F2 K:LRX302 2.1 54.5 1.0
C4 K:LRX302 2.4 56.9 1.0
C9 K:LRX302 3.2 54.0 1.0
C5 K:LRX302 3.2 52.3 1.0
O K:ILE105 3.3 45.4 1.0
CG2 K:ILE105 3.3 60.7 1.0
N K:ARG90 3.6 41.4 1.0
CA K:ARG90 3.7 43.5 1.0
C K:VAL89 3.7 38.6 1.0
O K:VAL89 3.8 41.2 1.0
C K:ILE105 3.9 49.8 1.0
N K:PHE91 3.9 40.6 1.0
C K:ARG90 3.9 40.1 1.0
CB K:ILE105 4.3 53.1 1.0
CG1 K:ILE105 4.3 55.8 1.0
C K:LYS106 4.3 66.9 1.0
CA K:LYS106 4.3 63.2 1.0
CA K:VAL89 4.4 37.5 1.0
N K:LYS106 4.4 59.7 1.0
O K:PHE88 4.4 41.0 1.0
C6 K:LRX302 4.4 53.7 1.0
C8 K:LRX302 4.4 54.3 1.0
CB K:PHE91 4.5 37.7 1.0
N K:LYS107 4.5 68.2 1.0
N K:VAL89 4.6 33.1 1.0
O K:ARG90 4.6 38.1 1.0
O K:LYS106 4.7 66.4 1.0
CA K:ILE105 4.7 48.7 1.0
C K:PHE88 4.7 36.4 1.0
CG K:LYS107 4.7 76.3 1.0
CA K:PHE91 4.8 39.6 1.0
C7 K:LRX302 5.0 54.7 1.0
CD1 K:ILE105 5.0 57.3 1.0

Reference:

T.Yelland, S.Ismail. Crystal Structure of UNC119 in Complex with Squarunkin A To Be Published.
Page generated: Sat Feb 8 18:21:43 2025

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