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Bromine in PDB 7oak: Crystal Structure of Pseudokinase Cask in Complex with Compound 26

Enzymatic activity of Crystal Structure of Pseudokinase Cask in Complex with Compound 26

All present enzymatic activity of Crystal Structure of Pseudokinase Cask in Complex with Compound 26:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Pseudokinase Cask in Complex with Compound 26, PDB code: 7oak 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) 41.94 / 2.23
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 40.506, 67.147, 129.831, 75.73, 89.96, 89.95
R / Rfree (%) 22.3 / 26.4

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Pseudokinase Cask in Complex with Compound 26 (pdb code 7oak). 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 26, PDB code: 7oak:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 7oak

Go back to Bromine Binding Sites List in 7oak
Bromine binding site 1 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 26


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 26 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:75.2
occ:1.00
 BR1 A:V6B401 0.0 75.2 1.0
C17 A:V6B401 1.9 44.1 1.0
C16 A:V6B401 2.8 40.5 1.0
C11 A:V6B401 2.9 37.5 1.0
C10 A:V6B401 3.2 33.0 1.0
CG2 A:VAL26 4.0 23.4 1.0
CD A:LYS41 4.1 24.9 1.0
C12 A:V6B401 4.1 38.6 1.0
C14 A:V6B401 4.1 39.5 1.0
CG1 A:VAL26 4.2 22.8 1.0
CD1 A:PHE91 4.3 19.7 1.0
CB A:LYS41 4.3 22.7 1.0
O A:HOH589 4.3 37.4 1.0
O A:HOH546 4.3 38.4 1.0
N4 A:V6B401 4.5 24.7 1.0
CE1 A:PHE91 4.5 20.1 1.0
N3 A:V6B401 4.5 28.4 1.0
CG A:LYS41 4.5 24.1 1.0
C19 A:V6B401 4.6 30.4 1.0
C13 A:V6B401 4.6 39.6 1.0
CB A:VAL26 4.8 23.3 1.0
CG A:PHE91 4.8 19.3 1.0
C23 A:V6B401 5.0 31.1 1.0

Bromine binding site 2 out of 8 in 7oak

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Bromine binding site 2 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 26


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 26 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:48.6
occ:1.00
 BR A:V6B401 0.0 48.6 1.0
C13 A:V6B401 1.9 39.6 1.0
C12 A:V6B401 2.8 38.6 1.0
C14 A:V6B401 2.8 39.5 1.0
C15 A:V6B401 3.2 40.2 1.0
O A:CYS146 3.2 18.0 1.0
N A:GLY161 3.4 14.8 1.0
CA A:GLY161 3.6 15.2 1.0
CD1 A:LEU148 3.7 20.2 1.0
C A:CYS146 3.8 19.2 1.0
CD2 A:LEU148 3.8 21.7 1.0
CG2 A:VAL75 3.9 21.8 1.0
O A:LYS159 4.0 18.2 1.0
CB A:LEU148 4.0 19.4 1.0
CG A:LEU148 4.0 20.3 1.0
C16 A:V6B401 4.1 40.5 1.0
C11 A:V6B401 4.1 37.5 1.0
N A:LEU148 4.2 18.9 1.0
C A:LEU160 4.2 15.4 1.0
C A:GLY161 4.4 15.2 1.0
CA A:CYS146 4.4 20.3 1.0
N A:VAL147 4.5 19.2 1.0
C17 A:V6B401 4.6 44.1 1.0
C A:LYS159 4.7 18.3 1.0
CA A:LEU148 4.8 19.0 1.0
CA A:LEU160 4.8 15.9 1.0
CA A:VAL147 4.8 18.8 1.0
N A:GLY162 4.8 15.5 1.0
C A:VAL147 4.8 18.9 1.0
CB A:VAL75 4.8 21.4 1.0
O A:HIS145 4.9 21.5 1.0
O A:LEU160 4.9 16.2 1.0
CG A:MET94 5.0 21.4 1.0

Bromine binding site 3 out of 8 in 7oak

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Bromine binding site 3 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 26


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 26 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:72.6
occ:1.00
 BR1 B:V6B401 0.0 72.6 1.0
C17 B:V6B401 1.9 42.7 1.0
C16 B:V6B401 2.8 39.5 1.0
C11 B:V6B401 2.9 37.1 1.0
C10 B:V6B401 3.2 34.2 1.0
CG2 B:VAL26 3.8 23.8 1.0
CG1 B:VAL26 4.1 22.9 1.0
C12 B:V6B401 4.1 37.7 1.0
C14 B:V6B401 4.1 38.4 1.0
CD B:LYS41 4.2 22.3 1.0
CD1 B:PHE91 4.2 19.6 1.0
CB B:LYS41 4.3 21.1 1.0
N4 B:V6B401 4.4 26.4 1.0
C19 B:V6B401 4.4 30.1 1.0
N3 B:V6B401 4.5 30.2 1.0
O B:HOH583 4.5 40.9 1.0
CE1 B:PHE91 4.5 20.0 1.0
CG B:LYS41 4.6 21.8 1.0
CB B:VAL26 4.6 23.7 1.0
C13 B:V6B401 4.6 38.7 1.0
CG B:PHE91 4.8 19.4 1.0
C23 B:V6B401 4.8 31.1 1.0
C9 B:V6B401 4.9 27.2 1.0

Bromine binding site 4 out of 8 in 7oak

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Bromine binding site 4 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 26


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 26 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:45.4
occ:1.00
 BR B:V6B401 0.0 45.4 1.0
C13 B:V6B401 1.9 38.7 1.0
C12 B:V6B401 2.8 37.7 1.0
C14 B:V6B401 2.8 38.4 1.0
C15 B:V6B401 3.2 38.1 1.0
O B:CYS146 3.2 17.4 1.0
N B:GLY161 3.4 14.6 1.0
CA B:GLY161 3.6 14.8 1.0
CD1 B:LEU148 3.7 19.2 1.0
CD2 B:LEU148 3.8 19.6 1.0
C B:CYS146 3.8 18.9 1.0
CG2 B:VAL75 3.9 19.9 1.0
O B:LYS159 4.0 17.6 1.0
CB B:LEU148 4.0 18.2 1.0
CG B:LEU148 4.0 19.1 1.0
C16 B:V6B401 4.1 39.5 1.0
C11 B:V6B401 4.1 37.1 1.0
N B:LEU148 4.2 17.8 1.0
C B:LEU160 4.2 15.5 1.0
C B:GLY161 4.4 14.7 1.0
CA B:CYS146 4.4 19.7 1.0
N B:VAL147 4.5 18.5 1.0
C17 B:V6B401 4.6 42.7 1.0
C B:LYS159 4.8 18.0 1.0
N B:GLY162 4.8 15.2 1.0
CA B:LEU148 4.8 17.9 1.0
CA B:VAL147 4.8 18.0 1.0
CA B:LEU160 4.8 16.1 1.0
C B:VAL147 4.8 17.9 1.0
CB B:VAL75 4.9 20.0 1.0
O B:HIS145 4.9 19.7 1.0
O B:LEU160 4.9 16.1 1.0

Bromine binding site 5 out of 8 in 7oak

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Bromine binding site 5 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 26


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 26 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:76.5
occ:1.00
 BR1 C:V6B401 0.0 76.5 1.0
C17 C:V6B401 1.9 40.1 1.0
C16 C:V6B401 2.8 36.8 1.0
C11 C:V6B401 2.9 33.4 1.0
C10 C:V6B401 3.2 26.5 1.0
CG2 C:VAL26 3.9 21.0 1.0
O C:HOH590 4.0 33.5 1.0
CD C:LYS41 4.0 19.1 1.0
C12 C:V6B401 4.1 32.8 1.0
C14 C:V6B401 4.1 33.1 1.0
CG1 C:VAL26 4.3 20.5 1.0
CD2 C:PHE91 4.3 21.1 1.0
CB C:LYS41 4.4 19.0 1.0
N4 C:V6B401 4.5 20.6 1.0
CG C:LYS41 4.5 19.3 1.0
CE2 C:PHE91 4.5 21.8 1.0
N3 C:V6B401 4.5 22.7 1.0
C13 C:V6B401 4.6 34.4 1.0
C19 C:V6B401 4.6 26.1 1.0
CB C:VAL26 4.8 21.0 1.0
CG C:PHE91 4.8 20.7 1.0

Bromine binding site 6 out of 8 in 7oak

Go back to Bromine Binding Sites List in 7oak
Bromine binding site 6 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 26


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 26 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:43.2
occ:1.00
 BR C:V6B401 0.0 43.2 1.0
C13 C:V6B401 1.9 34.4 1.0
C12 C:V6B401 2.8 32.8 1.0
C14 C:V6B401 2.8 33.1 1.0
C15 C:V6B401 3.2 32.8 1.0
O C:CYS146 3.3 15.4 1.0
N C:GLY161 3.5 14.6 1.0
CD2 C:LEU148 3.7 18.4 1.0
CD1 C:LEU148 3.7 17.4 1.0
CA C:GLY161 3.7 14.8 1.0
CG2 C:VAL75 3.8 17.2 1.0
O C:LYS159 3.9 17.4 1.0
CB C:LEU148 3.9 16.9 1.0
C C:CYS146 3.9 17.1 1.0
CG C:LEU148 3.9 17.7 1.0
N C:LEU148 4.1 15.7 1.0
C16 C:V6B401 4.1 36.8 1.0
C11 C:V6B401 4.1 33.4 1.0
C C:LEU160 4.2 15.6 1.0
C C:GLY161 4.5 14.7 1.0
CA C:CYS146 4.6 19.2 1.0
C17 C:V6B401 4.6 40.1 1.0
N C:VAL147 4.6 16.4 1.0
C C:LYS159 4.7 17.6 1.0
CA C:LEU148 4.7 16.1 1.0
CB C:VAL75 4.8 17.5 1.0
CG C:MET94 4.8 21.6 1.0
CA C:LEU160 4.8 16.3 1.0
C C:VAL147 4.8 15.7 1.0
CA C:VAL147 4.8 15.9 1.0
N C:GLY162 4.9 14.9 1.0
O C:LEU160 4.9 16.0 1.0

Bromine binding site 7 out of 8 in 7oak

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Bromine binding site 7 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 26


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 26 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:79.4
occ:1.00
 BR1 D:V6B401 0.0 79.4 1.0
C17 D:V6B401 1.9 42.2 1.0
C16 D:V6B401 2.8 39.1 1.0
C11 D:V6B401 2.9 34.7 1.0
C10 D:V6B401 3.2 27.9 1.0
O1 D:EDO406 4.0 33.8 1.0
CG2 D:VAL26 4.0 20.4 1.0
CD D:LYS41 4.1 18.3 1.0
C12 D:V6B401 4.1 35.0 1.0
C14 D:V6B401 4.1 36.0 1.0
CD1 D:PHE91 4.3 18.9 1.0
CG1 D:VAL26 4.3 19.8 1.0
CB D:LYS41 4.3 18.1 1.0
CE1 D:PHE91 4.5 19.7 1.0
N4 D:V6B401 4.5 21.4 1.0
N3 D:V6B401 4.5 24.1 1.0
CG D:LYS41 4.5 18.4 1.0
C19 D:V6B401 4.6 24.0 1.0
C13 D:V6B401 4.6 37.3 1.0
CG D:PHE91 4.7 18.8 1.0
CB D:VAL26 4.8 20.2 1.0
C23 D:V6B401 4.8 25.8 1.0

Bromine binding site 8 out of 8 in 7oak

Go back to Bromine Binding Sites List in 7oak
Bromine binding site 8 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 26


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 26 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:42.8
occ:1.00
 BR D:V6B401 0.0 42.8 1.0
C13 D:V6B401 1.9 37.3 1.0
C12 D:V6B401 2.8 35.0 1.0
C14 D:V6B401 2.8 36.0 1.0
C15 D:V6B401 3.2 35.9 1.0
O D:CYS146 3.3 15.1 1.0
N D:GLY161 3.5 14.9 1.0
CD2 D:LEU148 3.7 18.4 1.0
CG2 D:VAL75 3.7 18.2 1.0
CD1 D:LEU148 3.7 17.6 1.0
CA D:GLY161 3.7 15.2 1.0
O D:LYS159 3.9 17.2 1.0
CB D:LEU148 3.9 17.2 1.0
CG D:LEU148 3.9 17.8 1.0
C D:CYS146 4.0 16.7 1.0
N D:LEU148 4.1 15.8 1.0
C16 D:V6B401 4.1 39.1 1.0
C11 D:V6B401 4.1 34.7 1.0
C D:LEU160 4.2 15.8 1.0
C D:GLY161 4.5 15.1 1.0
C17 D:V6B401 4.6 42.2 1.0
C D:LYS159 4.6 17.9 1.0
CA D:CYS146 4.7 18.9 1.0
CA D:LEU148 4.7 16.6 1.0
N D:VAL147 4.7 15.9 1.0
CB D:VAL75 4.7 18.2 1.0
CG D:MET94 4.7 22.1 1.0
CA D:LEU160 4.8 16.1 1.0
C D:VAL147 4.8 15.6 1.0
CA D:VAL147 4.9 15.6 1.0
O D:LEU160 4.9 16.4 1.0
N D:GLY162 4.9 15.2 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 04:14:44 2024

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