Fluorine in PDB 7sql: Crystal Structure of Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor

Enzymatic activity of Crystal Structure of Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor

All present enzymatic activity of Crystal Structure of Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor:
2.7.1.48;

Protein crystallography data

The structure of Crystal Structure of Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor, PDB code: 7sql was solved by S.Mashayekh, L.M.Stunkard, M.Kienle, I.I.Mathews, C.Khosla, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.70 / 2.40
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 84.087, 93.893, 157.497, 90, 90, 90
R / Rfree (%) 20 / 25.7

Other elements in 7sql:

The structure of Crystal Structure of Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor also contains other interesting chemical elements:

Bromine (Br) 5 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor (pdb code 7sql). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Crystal Structure of Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor, PDB code: 7sql:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 7sql

Go back to Fluorine Binding Sites List in 7sql
Fluorine binding site 1 out of 5 in the Crystal Structure of Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor


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 Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F301

b:88.8
occ:0.50
 F1 C:AQX301 0.0 88.8 0.5
C9 C:AQX301 1.4 94.3 0.5
C8 C:AQX301 2.2 90.2 0.5
C10 C:AQX301 2.3 96.3 0.5
C8 C:AQX301 2.4 90.6 0.5
C7 C:AQX301 3.1 91.8 0.5
C9 C:AQX301 3.2 86.1 0.5
F1 C:AQX301 3.4 77.8 0.5
C11 C:AQX301 3.6 93.9 0.5
C7 C:AQX301 3.6 92.0 0.5
OD1 C:ASP158 4.1 35.8 1.0
C6 C:AQX301 4.1 94.9 0.5
C6 C:AQX301 4.4 91.2 0.5
C10 C:AQX301 4.5 84.6 0.5
NZ D:LYS201 4.6 61.0 1.0
CG C:ASP158 4.8 37.9 1.0
OD2 C:ASP158 4.8 39.9 1.0
C11 C:AQX301 5.0 85.1 0.5

Fluorine binding site 2 out of 5 in 7sql

Go back to Fluorine Binding Sites List in 7sql
Fluorine binding site 2 out of 5 in the Crystal Structure of Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor


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 Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F301

b:77.8
occ:0.50
 F1 C:AQX301 0.0 77.8 0.5
C9 C:AQX301 1.4 86.1 0.5
C8 C:AQX301 2.3 90.2 0.5
C10 C:AQX301 2.3 84.6 0.5
C10 C:AQX301 3.2 96.3 0.5
F1 C:AQX301 3.4 88.8 0.5
C9 C:AQX301 3.5 94.3 0.5
C7 C:AQX301 3.6 91.8 0.5
C11 C:AQX301 3.6 85.1 0.5
C6 C:AQX301 4.1 91.2 0.5
C11 C:AQX301 4.1 93.9 0.5
CD2 A:LEU198 4.2 46.4 1.0
OE1 A:GLU194 4.4 46.0 1.0
CD A:GLU194 4.5 37.9 1.0
C8 C:AQX301 4.6 90.6 0.5
CG A:GLU194 4.6 37.2 1.0
CB A:GLU194 4.9 34.3 1.0

Fluorine binding site 3 out of 5 in 7sql

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Fluorine binding site 3 out of 5 in the Crystal Structure of Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor


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 Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F301

b:65.1
occ:0.33
 F1 D:AQX301 0.0 65.1 0.3
F1 D:AQX301 1.3 77.1 0.3
C9 D:AQX301 1.4 61.5 0.3
C9 D:AQX301 1.7 85.1 0.3
C8 D:AQX301 2.0 87.0 0.3
C10 D:AQX301 2.3 61.8 0.3
C8 D:AQX301 2.3 61.3 0.3
C10 D:AQX301 2.8 82.8 0.3
C8 D:AQX301 3.0 72.5 0.3
F1 D:AQX301 3.0 68.5 0.3
C9 D:AQX301 3.1 73.1 0.3
C7 D:AQX301 3.3 89.0 0.3
C11 D:AQX301 3.6 63.2 0.3
C7 D:AQX301 3.6 61.2 0.3
C11 D:AQX301 3.8 87.5 0.3
C7 D:AQX301 3.9 69.9 0.3
C10 D:AQX301 3.9 71.5 0.3
C6 D:AQX301 4.0 91.9 0.3
C6 D:AQX301 4.1 62.4 0.3
CD D:GLU194 4.2 38.8 1.0
CG D:GLU194 4.2 35.4 1.0
OE1 D:GLU194 4.2 44.5 1.0
O A:HOH415 4.3 44.3 1.0
CD1 D:LEU198 4.6 42.3 1.0
C6 D:AQX301 4.6 67.8 0.3
CB D:GLU194 4.6 33.0 1.0
C11 D:AQX301 4.6 70.6 0.3
OE2 D:GLU194 4.6 40.1 1.0

Fluorine binding site 4 out of 5 in 7sql

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Fluorine binding site 4 out of 5 in the Crystal Structure of Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor


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 Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F301

b:68.5
occ:0.33
 F1 D:AQX301 0.0 68.5 0.3
C9 D:AQX301 1.4 73.1 0.3
F1 D:AQX301 2.0 77.1 0.3
C9 D:AQX301 2.1 85.1 0.3
C8 D:AQX301 2.3 72.5 0.3
C10 D:AQX301 2.4 71.5 0.3
C8 D:AQX301 2.7 87.0 0.3
C10 D:AQX301 2.8 82.8 0.3
C8 D:AQX301 3.0 61.3 0.3
F1 D:AQX301 3.0 65.1 0.3
C9 D:AQX301 3.1 61.5 0.3
C7 D:AQX301 3.6 69.9 0.3
C11 D:AQX301 3.6 70.6 0.3
C7 D:AQX301 3.6 89.0 0.3
C11 D:AQX301 3.7 87.5 0.3
C7 D:AQX301 3.8 61.2 0.3
C10 D:AQX301 4.0 61.8 0.3
C6 D:AQX301 4.1 91.9 0.3
C6 D:AQX301 4.1 67.8 0.3
O B:HOH459 4.6 51.8 1.0
C6 D:AQX301 4.6 62.4 0.3
C11 D:AQX301 4.7 63.2 0.3

Fluorine binding site 5 out of 5 in 7sql

Go back to Fluorine Binding Sites List in 7sql
Fluorine binding site 5 out of 5 in the Crystal Structure of Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor


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 Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F301

b:77.1
occ:0.33
 F1 D:AQX301 0.0 77.1 0.3
F1 D:AQX301 1.3 65.1 0.3
C9 D:AQX301 1.4 85.1 0.3
C9 D:AQX301 2.0 61.5 0.3
F1 D:AQX301 2.0 68.5 0.3
C10 D:AQX301 2.3 82.8 0.3
C8 D:AQX301 2.3 87.0 0.3
C9 D:AQX301 2.4 73.1 0.3
C8 D:AQX301 2.8 61.3 0.3
C10 D:AQX301 2.8 61.8 0.3
C8 D:AQX301 3.0 72.5 0.3
C10 D:AQX301 3.2 71.5 0.3
C11 D:AQX301 3.6 87.5 0.3
C7 D:AQX301 3.6 89.0 0.3
C7 D:AQX301 4.0 61.2 0.3
C11 D:AQX301 4.0 63.2 0.3
C7 D:AQX301 4.0 69.9 0.3
C6 D:AQX301 4.1 91.9 0.3
C11 D:AQX301 4.2 70.6 0.3
C6 D:AQX301 4.4 62.4 0.3
C6 D:AQX301 4.6 67.8 0.3
CD1 D:LEU198 4.9 42.3 1.0

Reference:

S.Mashayekh, L.M.Stunkard, M.Kienle, I.I.Mathews, C.Khosla. Crystal Structure of Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor To Be Published.
Page generated: Fri Aug 2 13:03:37 2024

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