Bromine 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:

Fluorine (F) 5 atoms

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total 5 binding sites of Bromine where determined in the Crystal Structure of Human Uridine-Cytidine Kinase 2 Complexed with A Weak Small Molecule Inhibitor, PDB code: 7sql:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in 7sql

Go back to Bromine Binding Sites List in 7sql
Bromine 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 Bromine with other atoms in the Br 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:Br301

b:115.4
occ:0.50
 BR1 C:AQX301 0.0 115.4 0.5
C17 C:AQX301 1.9 120.8 0.5
C18 C:AQX301 2.8 124.5 0.5
C16 C:AQX301 2.8 118.4 0.5
NZ B:LYS201 3.1 57.3 1.0
CE B:LYS201 3.4 51.5 1.0
O B:HOH459 3.7 51.8 1.0
C19 C:AQX301 4.1 126.5 0.5
C15 C:AQX301 4.1 123.7 0.5
O B:HOH430 4.3 41.6 1.0
C14 C:AQX301 4.6 125.9 0.5
OD2 A:ASP156 4.8 42.4 1.0
C12 C:AQX301 4.8 101.2 0.5
CD B:LYS201 4.8 47.8 1.0
NZ A:LYS201 4.9 57.3 1.0

Bromine binding site 2 out of 5 in 7sql

Go back to Bromine Binding Sites List in 7sql
Bromine 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 Bromine with other atoms in the Br 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:Br301

b:94.5
occ:0.50
 BR1 C:AQX301 0.0 94.5 0.5
C17 C:AQX301 1.9 98.6 0.5
C16 C:AQX301 2.8 103.8 0.5
C18 C:AQX301 2.9 92.0 0.5
CE B:LYS202 3.5 48.6 1.0
OE1 C:GLU194 3.5 40.0 1.0
O C:HOH402 3.6 48.5 1.0
NZ B:LYS202 3.8 49.5 1.0
CA B:PRO199 4.0 35.0 1.0
CB C:GLU194 4.1 32.5 1.0
C15 C:AQX301 4.1 102.5 0.5
C19 C:AQX301 4.1 90.8 0.5
O C:HOH415 4.3 51.6 1.0
CB B:PRO199 4.3 33.9 1.0
CD C:GLU194 4.4 36.0 1.0
N5 C:AQX301 4.4 118.5 0.5
O B:PRO199 4.5 38.7 1.0
C14 C:AQX301 4.7 97.8 0.5
CG C:GLU194 4.7 35.0 1.0
C B:PRO199 4.8 36.1 1.0
C14 C:AQX301 4.8 125.9 0.5
C15 C:AQX301 5.0 123.7 0.5
CD B:LYS202 5.0 46.1 1.0
N B:PRO199 5.0 32.8 1.0

Bromine binding site 3 out of 5 in 7sql

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Bromine 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 Bromine with other atoms in the Br 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:Br301

b:77.8
occ:0.33
 BR1 D:AQX301 0.0 77.8 0.3
C17 D:AQX301 1.9 82.9 0.3
C18 D:AQX301 2.5 92.9 0.3
C18 D:AQX301 2.8 82.9 0.3
C16 D:AQX301 2.8 81.6 0.3
C17 D:AQX301 3.1 90.5 0.3
C19 D:AQX301 3.3 92.3 0.3
BR1 D:AQX301 3.5 82.0 0.3
NZ C:LYS202 3.7 57.2 1.0
OE1 B:GLU194 3.8 40.2 1.0
CB B:GLU194 4.1 35.7 1.0
C19 D:AQX301 4.1 81.7 0.3
C15 D:AQX301 4.1 79.7 0.3
C16 D:AQX301 4.2 87.8 0.3
CD C:LYS202 4.2 49.2 1.0
CA C:PRO199 4.3 35.5 1.0
C14 D:AQX301 4.4 90.7 0.3
O C:PRO199 4.4 42.1 1.0
CB C:PRO199 4.5 33.9 1.0
O B:HOH453 4.5 45.2 1.0
CE C:LYS202 4.5 52.9 1.0
CD B:GLU194 4.6 39.2 1.0
C14 D:AQX301 4.7 79.8 0.3
O B:HOH433 4.7 43.0 1.0
C15 D:AQX301 4.8 89.2 0.3
C C:PRO199 4.8 36.6 1.0
O2 D:AQX301 4.8 52.2 0.3
CG C:LYS202 4.9 44.9 1.0
CG B:GLU194 4.9 35.5 1.0

Bromine binding site 4 out of 5 in 7sql

Go back to Bromine Binding Sites List in 7sql
Bromine 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 Bromine with other atoms in the Br 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:Br301

b:68.8
occ:0.33
 BR1 D:AQX301 0.0 68.8 0.3
C17 D:AQX301 1.9 64.7 0.3
C18 D:AQX301 2.8 61.1 0.3
C16 D:AQX301 2.8 62.3 0.3
OD2 D:ASP156 3.4 47.5 1.0
O D:HOH402 3.6 49.9 1.0
O D:HOH407 3.7 33.1 1.0
NZ C:LYS201 3.8 66.8 1.0
C12 D:AQX301 4.1 76.5 0.3
C19 D:AQX301 4.1 60.9 0.3
C15 D:AQX301 4.1 61.3 0.3
CG D:ASP156 4.4 45.6 1.0
CE C:LYS201 4.4 57.1 1.0
S1 D:AQX301 4.6 109.2 0.3
OD1 D:ASP156 4.6 43.5 1.0
S1 D:AQX301 4.6 76.1 0.3
NZ D:LYS201 4.6 61.0 1.0
C14 D:AQX301 4.7 58.5 0.3
CE D:LYS201 4.8 55.5 1.0
OD1 D:ASP158 5.0 32.4 1.0

Bromine binding site 5 out of 5 in 7sql

Go back to Bromine Binding Sites List in 7sql
Bromine 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 Bromine with other atoms in the Br 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:Br301

b:82.0
occ:0.33
 BR1 D:AQX301 0.0 82.0 0.3
C17 D:AQX301 1.9 90.5 0.3
C18 D:AQX301 2.8 92.9 0.3
C16 D:AQX301 2.8 87.8 0.3
O C:LEU198 3.3 35.2 1.0
N C:LYS202 3.4 35.6 1.0
BR1 D:AQX301 3.5 77.8 0.3
C17 D:AQX301 3.7 82.9 0.3
CB C:LYS201 3.7 39.6 1.0
C18 D:AQX301 3.8 82.9 0.3
O C:PRO199 3.9 42.1 1.0
CB C:LYS202 3.9 39.9 1.0
N C:LYS201 4.0 34.8 1.0
CA C:PRO199 4.1 35.5 1.0
C C:PRO199 4.1 36.6 1.0
C C:LYS201 4.1 37.3 1.0
CA C:LYS202 4.1 36.6 1.0
C19 D:AQX301 4.1 92.3 0.3
CA C:LYS201 4.1 37.1 1.0
C15 D:AQX301 4.1 89.2 0.3
CG C:LYS202 4.3 44.9 1.0
C C:LEU198 4.3 34.6 1.0
C16 D:AQX301 4.6 81.6 0.3
CG C:LYS201 4.6 42.4 1.0
CE C:LYS201 4.6 57.1 1.0
C14 D:AQX301 4.7 90.7 0.3
N C:PRO199 4.7 35.1 1.0
C19 D:AQX301 4.7 81.7 0.3
CD C:LYS202 4.8 49.2 1.0
N C:THR200 4.9 33.4 1.0
C C:THR200 4.9 35.1 1.0
C18 D:AQX301 5.0 61.1 0.3

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: Thu Jul 11 04:33:04 2024

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