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Bromine in PDB 7oal: Crystal Structure of Pseudokinase Cask in Complex with Compound 25

Enzymatic activity of Crystal Structure of Pseudokinase Cask in Complex with Compound 25

All present enzymatic activity of Crystal Structure of Pseudokinase Cask in Complex with Compound 25:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Pseudokinase Cask in Complex with Compound 25, PDB code: 7oal was solved by A.Chaikuad, N.Russ, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.11 / 2.17
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 40.46, 67.12, 126.8, 89.94, 90.01, 90.29
R / Rfree (%) 22.1 / 27.4

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Pseudokinase Cask in Complex with Compound 25 (pdb code 7oal). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Crystal Structure of Pseudokinase Cask in Complex with Compound 25, PDB code: 7oal:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 7oal

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Bromine binding site 1 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 25


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 Pseudokinase Cask in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:69.7
occ:1.00
 BR1 A:V62401 0.0 69.7 1.0
C17 A:V62401 1.9 44.8 1.0
C16 A:V62401 2.8 42.1 1.0
C11 A:V62401 2.9 40.9 1.0
C10 A:V62401 3.2 38.3 1.0
O1 A:EDO404 3.4 47.0 1.0
CG2 A:VAL26 4.1 32.6 1.0
CD2 A:PHE91 4.1 31.0 1.0
C14 A:V62401 4.1 44.1 1.0
C12 A:V62401 4.2 40.7 1.0
CE2 A:PHE91 4.3 31.8 1.0
N4 A:V62401 4.4 34.0 1.0
CB A:LYS41 4.4 33.7 1.0
C1 A:EDO404 4.4 45.1 1.0
CD A:LYS41 4.4 36.5 1.0
C24 A:V62401 4.4 41.2 1.0
CG1 A:VAL26 4.5 31.9 1.0
N3 A:V62401 4.5 36.1 1.0
C13 A:V62401 4.6 43.0 1.0
CG A:LYS41 4.7 35.1 1.0
CG A:PHE91 4.7 29.9 1.0
O A:HOH565 4.8 42.2 1.0
C21 A:V62401 4.9 42.1 1.0
CB A:VAL26 4.9 32.3 1.0
CE A:LYS41 5.0 38.7 1.0
CZ A:PHE91 5.0 31.6 1.0
C9 A:V62401 5.0 35.1 1.0

Bromine binding site 2 out of 8 in 7oal

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Bromine binding site 2 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 25


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 Pseudokinase Cask in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:52.2
occ:1.00
 BR A:V62401 0.0 52.2 1.0
C13 A:V62401 1.9 43.0 1.0
C12 A:V62401 2.8 40.7 1.0
C14 A:V62401 2.8 44.1 1.0
C15 A:V62401 3.2 46.0 1.0
O A:CYS146 3.4 26.5 1.0
CG2 A:VAL75 3.5 33.1 1.0
N A:GLY161 3.5 25.8 1.0
CD1 A:LEU148 3.6 30.5 1.0
CA A:GLY161 3.7 26.7 1.0
CD2 A:LEU148 3.8 32.8 1.0
CB A:LEU148 3.8 30.4 1.0
O A:LYS159 3.9 27.9 1.0
CG A:LEU148 3.9 31.8 1.0
C A:CYS146 4.0 30.9 1.0
N A:LEU148 4.1 28.6 1.0
C16 A:V62401 4.1 42.1 1.0
C11 A:V62401 4.1 40.9 1.0
C A:LEU160 4.2 26.9 1.0
C A:GLY161 4.5 26.3 1.0
C17 A:V62401 4.6 44.8 1.0
CA A:LEU148 4.6 29.3 1.0
N A:VAL147 4.6 30.9 1.0
C A:LYS159 4.7 29.9 1.0
CB A:VAL75 4.7 31.6 1.0
CA A:CYS146 4.7 30.9 1.0
CG A:MET94 4.7 28.4 1.0
C A:VAL147 4.8 29.6 1.0
CA A:VAL147 4.8 30.4 1.0
CA A:LEU160 4.9 27.8 1.0
O A:LEU160 4.9 26.4 1.0

Bromine binding site 3 out of 8 in 7oal

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Bromine binding site 3 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 25


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 Pseudokinase Cask in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:68.7
occ:1.00
 BR1 B:V62401 0.0 68.7 1.0
C17 B:V62401 1.9 43.5 1.0
C16 B:V62401 2.8 40.8 1.0
C11 B:V62401 2.9 37.4 1.0
C10 B:V62401 3.2 34.0 1.0
O B:HOH570 3.8 45.8 1.0
CG2 B:VAL26 4.1 31.1 1.0
CD2 B:PHE91 4.1 29.4 1.0
C14 B:V62401 4.1 40.2 1.0
C12 B:V62401 4.2 37.4 1.0
CD B:LYS41 4.2 35.3 1.0
CE2 B:PHE91 4.3 30.8 1.0
CB B:LYS41 4.4 32.5 1.0
C20 B:V62401 4.4 39.4 1.0
N4 B:V62401 4.4 31.3 1.0
CG1 B:VAL26 4.4 30.7 1.0
N3 B:V62401 4.5 31.9 1.0
C13 B:V62401 4.6 41.0 1.0
CG B:LYS41 4.7 34.0 1.0
CG B:PHE91 4.7 28.7 1.0
O B:HOH585 4.7 40.0 1.0
CB B:VAL26 4.9 30.7 1.0
C23 B:V62401 4.9 37.9 1.0
CZ B:PHE91 5.0 31.0 1.0
C9 B:V62401 5.0 31.6 1.0

Bromine binding site 4 out of 8 in 7oal

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Bromine binding site 4 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 25


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 Pseudokinase Cask in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:49.3
occ:1.00
 BR B:V62401 0.0 49.3 1.0
C13 B:V62401 1.9 41.0 1.0
C12 B:V62401 2.8 37.4 1.0
C14 B:V62401 2.8 40.2 1.0
C15 B:V62401 3.2 41.8 1.0
O B:CYS146 3.4 24.8 1.0
CG2 B:VAL75 3.5 31.5 1.0
N B:GLY161 3.5 23.7 1.0
CD1 B:LEU148 3.6 28.9 1.0
CA B:GLY161 3.7 24.8 1.0
CD2 B:LEU148 3.8 30.8 1.0
CB B:LEU148 3.8 27.2 1.0
CG B:LEU148 3.9 28.9 1.0
O B:LYS159 4.0 26.3 1.0
C B:CYS146 4.0 27.6 1.0
C16 B:V62401 4.1 40.8 1.0
C11 B:V62401 4.1 37.4 1.0
N B:LEU148 4.2 25.9 1.0
C B:LEU160 4.3 24.6 1.0
C B:GLY161 4.6 25.4 1.0
C17 B:V62401 4.6 43.5 1.0
N B:VAL147 4.6 26.3 1.0
CA B:LEU148 4.7 26.7 1.0
CB B:VAL75 4.7 29.4 1.0
CA B:CYS146 4.7 28.6 1.0
CG B:MET94 4.7 28.1 1.0
C B:LYS159 4.8 28.1 1.0
C B:VAL147 4.8 25.7 1.0
CA B:VAL147 4.8 26.0 1.0
O B:LEU160 4.9 25.4 1.0
CA B:LEU160 4.9 25.9 1.0

Bromine binding site 5 out of 8 in 7oal

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Bromine binding site 5 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 25


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 Pseudokinase Cask in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:70.3
occ:1.00
 BR1 C:V62401 0.0 70.3 1.0
C17 C:V62401 1.9 44.2 1.0
C16 C:V62401 2.8 42.4 1.0
C11 C:V62401 2.9 37.6 1.0
C10 C:V62401 3.2 35.5 1.0
CD2 C:PHE91 4.0 27.9 1.0
CG2 C:VAL26 4.1 27.9 1.0
C2 C:EDO403 4.1 51.2 1.0
CE2 C:PHE91 4.1 28.9 1.0
C14 C:V62401 4.1 41.7 1.0
C12 C:V62401 4.1 37.3 1.0
CD C:LYS41 4.3 33.6 1.0
CG1 C:VAL26 4.4 26.5 1.0
C1 C:EDO403 4.4 51.2 1.0
CB C:LYS41 4.4 29.7 1.0
N4 C:V62401 4.5 30.6 1.0
N3 C:V62401 4.5 34.2 1.0
CG C:PHE91 4.6 27.1 1.0
C13 C:V62401 4.6 37.8 1.0
CG C:LYS41 4.8 31.9 1.0
C19 C:V62401 4.8 33.2 1.0
CZ C:PHE91 4.9 28.7 1.0
CB C:VAL26 4.9 27.5 1.0

Bromine binding site 6 out of 8 in 7oal

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Bromine binding site 6 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 25


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Pseudokinase Cask in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:48.5
occ:1.00
 BR C:V62401 0.0 48.5 1.0
C13 C:V62401 1.9 37.8 1.0
C12 C:V62401 2.8 37.3 1.0
C14 C:V62401 2.8 41.7 1.0
C15 C:V62401 3.2 42.8 1.0
O C:CYS146 3.4 27.1 1.0
N C:GLY161 3.4 23.6 1.0
CG2 C:VAL75 3.6 31.3 1.0
CD1 C:LEU148 3.6 33.3 1.0
CA C:GLY161 3.6 25.3 1.0
CD2 C:LEU148 3.9 36.5 1.0
CB C:LEU148 4.0 31.0 1.0
C C:CYS146 4.0 29.0 1.0
O C:LYS159 4.0 28.2 1.0
CG C:LEU148 4.0 33.7 1.0
C16 C:V62401 4.1 42.4 1.0
C11 C:V62401 4.1 37.6 1.0
C C:LEU160 4.2 23.8 1.0
N C:LEU148 4.2 28.9 1.0
C C:GLY161 4.4 26.2 1.0
C17 C:V62401 4.6 44.2 1.0
N C:VAL147 4.6 28.6 1.0
CA C:CYS146 4.6 30.5 1.0
CB C:VAL75 4.7 30.1 1.0
CA C:LEU148 4.8 28.5 1.0
C C:LYS159 4.8 27.6 1.0
CA C:VAL147 4.8 28.7 1.0
C C:VAL147 4.8 27.6 1.0
CG C:MET94 4.8 27.7 1.0
O C:LEU160 4.8 24.4 1.0
CA C:LEU160 4.9 25.9 1.0
N C:GLY162 4.9 27.5 1.0

Bromine binding site 7 out of 8 in 7oal

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Bromine binding site 7 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 25


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of Pseudokinase Cask in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:69.9
occ:1.00
 BR1 D:V62401 0.0 69.9 1.0
C17 D:V62401 1.9 48.7 1.0
C16 D:V62401 2.8 44.7 1.0
C11 D:V62401 2.9 39.6 1.0
C10 D:V62401 3.2 35.1 1.0
O2 D:EDO403 3.7 55.0 1.0
CD2 D:PHE91 4.0 26.4 1.0
CG2 D:VAL26 4.1 28.3 1.0
CE2 D:PHE91 4.1 28.5 1.0
C2 D:EDO403 4.1 52.7 1.0
C12 D:V62401 4.2 40.5 1.0
C14 D:V62401 4.2 44.4 1.0
CD D:LYS41 4.3 34.9 1.0
CG1 D:VAL26 4.4 26.9 1.0
CB D:LYS41 4.4 30.5 1.0
N3 D:V62401 4.5 33.4 1.0
N4 D:V62401 4.5 32.2 1.0
CG D:PHE91 4.6 26.5 1.0
C13 D:V62401 4.6 42.5 1.0
O D:HOH572 4.7 44.6 1.0
C19 D:V62401 4.8 35.0 1.0
CG D:LYS41 4.8 32.6 1.0
CZ D:PHE91 4.9 27.9 1.0
CB D:VAL26 4.9 27.7 1.0

Bromine binding site 8 out of 8 in 7oal

Go back to Bromine Binding Sites List in 7oal
Bromine binding site 8 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 25


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of Pseudokinase Cask in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:48.9
occ:1.00
 BR D:V62401 0.0 48.9 1.0
C13 D:V62401 1.9 42.5 1.0
C12 D:V62401 2.8 40.5 1.0
C14 D:V62401 2.8 44.4 1.0
C15 D:V62401 3.2 44.7 1.0
O D:CYS146 3.3 26.2 1.0
N D:GLY161 3.4 21.4 1.0
CG2 D:VAL75 3.6 29.5 1.0
CD1 D:LEU148 3.6 31.5 1.0
CA D:GLY161 3.6 22.5 1.0
CB D:LEU148 3.9 28.4 1.0
CD2 D:LEU148 3.9 34.1 1.0
C D:CYS146 3.9 27.7 1.0
O D:LYS159 4.0 26.4 1.0
CG D:LEU148 4.0 31.6 1.0
C16 D:V62401 4.1 44.7 1.0
C11 D:V62401 4.1 39.6 1.0
N D:LEU148 4.2 26.1 1.0
C D:LEU160 4.2 22.4 1.0
C D:GLY161 4.5 23.7 1.0
N D:VAL147 4.6 25.6 1.0
CA D:CYS146 4.6 29.7 1.0
C17 D:V62401 4.6 48.7 1.0
CA D:LEU148 4.7 26.6 1.0
CB D:VAL75 4.8 28.4 1.0
CA D:VAL147 4.8 25.4 1.0
C D:VAL147 4.8 25.4 1.0
C D:LYS159 4.8 26.0 1.0
CG D:MET94 4.8 27.1 1.0
O D:LEU160 4.9 22.7 1.0
CA D:LEU160 4.9 24.3 1.0
N D:GLY162 5.0 25.5 1.0

Reference:

A.Chaikuad, S.Knapp, Structural Genomics Consortium (Sgc). Crystal Structure of Pseudokinase Cask in Complex with Compounds To Be Published.
Page generated: Thu Jul 11 04:14:45 2024

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