Chlorine in PDB 7oaj: Crystal Structure of Pseudokinase Cask in Complex with Compound 7

Enzymatic activity of Crystal Structure of Pseudokinase Cask in Complex with Compound 7

All present enzymatic activity of Crystal Structure of Pseudokinase Cask in Complex with Compound 7:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Pseudokinase Cask in Complex with Compound 7, PDB code: 7oaj 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) 42.15 / 1.93
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 41.355, 66.844, 130.203, 76.2, 89.99, 90
R / Rfree (%) 19.5 / 22.4

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 8 in 7oaj

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Chlorine binding site 1 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Pseudokinase Cask in Complex with Compound 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:50.9
occ:1.00
 CL1 A:V6E401 0.0 50.9 1.0
C16 A:V6E401 1.7 35.9 1.0
C17 A:V6E401 2.7 35.1 1.0
C15 A:V6E401 2.7 36.8 1.0
O A:CYS146 3.1 25.5 1.0
CL A:V6E401 3.2 35.8 1.0
CA A:GLY161 3.5 22.8 1.0
C A:CYS146 3.5 23.6 1.0
N A:GLY161 3.5 23.3 1.0
CA A:CYS146 3.8 23.1 1.0
CD1 A:LEU148 3.8 29.1 1.0
C A:GLY161 3.8 21.9 1.0
C14 A:V6E401 4.0 38.6 1.0
C12 A:V6E401 4.0 33.9 1.0
N A:GLY162 4.0 24.9 1.0
CD2 A:LEU148 4.3 27.8 1.0
CG2 A:VAL75 4.3 25.5 1.0
CG A:LEU148 4.4 29.3 1.0
O A:HIS145 4.4 23.8 1.0
N A:VAL147 4.4 21.1 1.0
O A:GLY161 4.5 19.4 1.0
C13 A:V6E401 4.5 37.1 1.0
CB A:LEU148 4.5 25.6 1.0
C A:LEU160 4.6 22.8 1.0
O A:LYS159 4.6 26.2 1.0
CB A:CYS146 4.7 24.2 1.0
N A:LEU148 4.7 23.2 1.0
C23 A:V6E401 4.8 31.6 1.0
N A:CYS146 4.8 22.9 1.0
CA A:GLY162 5.0 25.7 1.0

Chlorine binding site 2 out of 8 in 7oaj

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Chlorine binding site 2 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Pseudokinase Cask in Complex with Compound 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:35.8
occ:1.00
 CL A:V6E401 0.0 35.8 1.0
C15 A:V6E401 1.7 36.8 1.0
C14 A:V6E401 2.7 38.6 1.0
C16 A:V6E401 2.7 35.9 1.0
CL1 A:V6E401 3.2 50.9 1.0
N A:GLY162 3.3 24.9 1.0
CA A:GLY162 3.3 25.7 1.0
SG A:CYS146 3.9 34.4 1.0
C A:GLY161 3.9 21.9 1.0
CA A:CYS146 4.0 23.1 1.0
C13 A:V6E401 4.0 37.1 1.0
C17 A:V6E401 4.0 35.1 1.0
C22 A:V6E401 4.1 31.6 1.0
C23 A:V6E401 4.3 31.6 1.0
O A:HIS145 4.3 23.8 1.0
CB A:CYS146 4.4 24.2 1.0
O A:GLY161 4.4 19.4 1.0
C12 A:V6E401 4.5 33.9 1.0
CA A:GLY161 4.7 22.8 1.0
N A:CYS146 4.7 22.9 1.0
C A:GLY162 4.8 26.4 1.0
C A:HIS145 4.8 26.1 1.0
C A:CYS146 4.8 23.6 1.0
O A:CYS146 4.9 25.5 1.0

Chlorine binding site 3 out of 8 in 7oaj

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Chlorine binding site 3 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Pseudokinase Cask in Complex with Compound 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:39.8
occ:1.00
 CL1 B:V6E401 0.0 39.8 1.0
C16 B:V6E401 1.7 35.0 1.0
C17 B:V6E401 2.7 30.2 1.0
C15 B:V6E401 2.7 35.2 1.0
CL B:V6E401 3.2 45.9 1.0
O B:CYS146 3.2 22.2 1.0
CD2 B:LEU148 3.5 32.1 1.0
CA B:GLY161 3.6 26.0 1.0
N B:GLY161 3.6 26.3 1.0
C B:CYS146 3.7 24.0 1.0
CD1 B:LEU148 3.9 30.8 1.0
C12 B:V6E401 4.0 30.5 1.0
C14 B:V6E401 4.0 37.6 1.0
C B:GLY161 4.0 25.6 1.0
CG2 B:VAL75 4.0 23.9 1.0
CG B:LEU148 4.1 32.8 1.0
CA B:CYS146 4.1 26.6 1.0
N B:GLY162 4.2 26.0 1.0
CB B:LEU148 4.3 28.8 1.0
C13 B:V6E401 4.5 33.2 1.0
O B:LYS159 4.5 24.4 1.0
C B:LEU160 4.6 23.8 1.0
N B:VAL147 4.6 23.5 1.0
N B:LEU148 4.6 25.3 1.0
O B:HIS145 4.7 28.2 1.0
O B:GLY161 4.7 29.1 1.0
C23 B:V6E401 4.8 39.8 1.0
O B:HOH621 4.9 32.1 1.0

Chlorine binding site 4 out of 8 in 7oaj

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Chlorine binding site 4 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Pseudokinase Cask in Complex with Compound 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:45.9
occ:1.00
 CL B:V6E401 0.0 45.9 1.0
C15 B:V6E401 1.7 35.2 1.0
C14 B:V6E401 2.7 37.6 1.0
C16 B:V6E401 2.7 35.0 1.0
CL1 B:V6E401 3.2 39.8 1.0
N B:GLY162 3.2 26.0 1.0
CA B:GLY162 3.3 26.7 1.0
O B:HOH646 3.4 30.7 1.0
C22 B:V6E401 3.8 38.4 1.0
C B:GLY161 3.9 25.6 1.0
CA B:CYS146 3.9 26.6 1.0
C13 B:V6E401 4.0 33.2 1.0
C17 B:V6E401 4.0 30.2 1.0
C23 B:V6E401 4.1 39.8 1.0
SG B:CYS146 4.1 47.0 1.0
O B:HIS145 4.2 28.2 1.0
CB B:CYS146 4.4 30.6 1.0
O B:GLY161 4.4 29.1 1.0
C12 B:V6E401 4.5 30.5 1.0
CA B:GLY161 4.5 26.0 1.0
O B:CYS146 4.6 22.2 1.0
C B:CYS146 4.6 24.0 1.0
N B:CYS146 4.7 26.2 1.0
C B:HIS145 4.8 28.8 1.0
C B:GLY162 4.8 24.0 1.0
O B:HOH635 4.9 36.0 1.0

Chlorine binding site 5 out of 8 in 7oaj

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Chlorine binding site 5 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Pseudokinase Cask in Complex with Compound 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:47.4
occ:1.00
 CL1 C:V6E401 0.0 47.4 1.0
C16 C:V6E401 1.7 35.6 1.0
C17 C:V6E401 2.7 33.1 1.0
C15 C:V6E401 2.7 35.0 1.0
CL C:V6E401 3.2 36.5 1.0
O C:CYS146 3.2 24.9 1.0
CD1 C:LEU148 3.6 33.1 1.0
N C:GLY161 3.7 22.1 1.0
CD2 C:LEU148 3.7 33.3 1.0
C C:CYS146 3.7 26.6 1.0
CA C:GLY161 3.7 22.6 1.0
CG C:LEU148 3.9 32.3 1.0
C14 C:V6E401 4.0 33.8 1.0
C12 C:V6E401 4.0 30.7 1.0
CB C:LEU148 4.0 29.4 1.0
CG2 C:VAL75 4.0 25.8 1.0
CA C:CYS146 4.2 28.3 1.0
C C:GLY161 4.2 22.4 1.0
O C:LYS159 4.3 23.4 1.0
N C:LEU148 4.3 24.4 1.0
C13 C:V6E401 4.5 32.3 1.0
N C:VAL147 4.5 23.2 1.0
N C:GLY162 4.6 23.6 1.0
C C:LEU160 4.6 23.2 1.0
O C:HIS145 4.7 27.8 1.0
C23 C:V6E401 4.7 37.4 1.0
CA C:LEU148 4.9 25.5 1.0
CA C:VAL147 4.9 23.2 1.0
C C:VAL147 4.9 22.9 1.0
O C:GLY161 4.9 22.5 1.0

Chlorine binding site 6 out of 8 in 7oaj

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Chlorine binding site 6 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Pseudokinase Cask in Complex with Compound 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:36.5
occ:1.00
 CL C:V6E401 0.0 36.5 1.0
C15 C:V6E401 1.7 35.0 1.0
C14 C:V6E401 2.7 33.8 1.0
C16 C:V6E401 2.7 35.6 1.0
CL1 C:V6E401 3.2 47.4 1.0
N C:GLY162 3.3 23.6 1.0
CA C:GLY162 3.4 25.8 1.0
C C:GLY161 3.7 22.4 1.0
CA C:CYS146 3.7 28.3 1.0
O C:HOH604 3.9 34.8 1.0
C13 C:V6E401 4.0 32.3 1.0
C17 C:V6E401 4.0 33.1 1.0
SG C:CYS146 4.1 44.6 1.0
O C:HIS145 4.1 27.8 1.0
C23 C:V6E401 4.2 37.4 1.0
O C:GLY161 4.2 22.5 1.0
CB C:CYS146 4.2 33.3 1.0
CA C:GLY161 4.3 22.6 1.0
O C:CYS146 4.4 24.9 1.0
C C:CYS146 4.4 26.6 1.0
C12 C:V6E401 4.5 30.7 1.0
C22 C:V6E401 4.5 37.1 1.0
N C:CYS146 4.6 28.1 1.0
C C:HIS145 4.7 28.6 1.0
N C:GLY161 4.9 22.1 1.0
C C:GLY162 4.9 26.6 1.0

Chlorine binding site 7 out of 8 in 7oaj

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Pseudokinase Cask in Complex with Compound 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:45.4
occ:1.00
 CL1 D:V6E401 0.0 45.4 1.0
C16 D:V6E401 1.7 38.4 1.0
C17 D:V6E401 2.7 35.1 1.0
C15 D:V6E401 2.7 38.9 1.0
CL D:V6E401 3.2 56.3 1.0
O D:CYS146 3.2 26.9 1.0
CA D:GLY161 3.6 23.7 1.0
N D:GLY161 3.7 23.1 1.0
C D:CYS146 3.7 28.6 1.0
C D:GLY161 3.9 25.7 1.0
CD1 D:LEU148 3.9 34.6 1.0
CA D:CYS146 4.0 29.2 1.0
C12 D:V6E401 4.0 38.0 1.0
C14 D:V6E401 4.0 42.9 1.0
N D:GLY162 4.1 27.6 1.0
CD2 D:LEU148 4.1 36.3 1.0
CG2 D:VAL75 4.3 27.7 1.0
CG D:LEU148 4.4 34.4 1.0
O D:HIS145 4.5 29.0 1.0
C13 D:V6E401 4.5 40.3 1.0
CB D:LEU148 4.5 31.2 1.0
O D:GLY161 4.6 25.8 1.0
N D:VAL147 4.6 26.3 1.0
C23 D:V6E401 4.7 27.8 1.0
C D:LEU160 4.7 22.5 1.0
O D:LYS159 4.8 25.6 1.0
N D:LEU148 4.8 26.8 1.0
CB D:CYS146 4.9 31.5 1.0
O D:HOH593 5.0 50.0 1.0
CA D:GLY162 5.0 26.8 1.0

Chlorine binding site 8 out of 8 in 7oaj

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Pseudokinase Cask in Complex with Compound 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:56.3
occ:1.00
 CL D:V6E401 0.0 56.3 1.0
C15 D:V6E401 1.7 38.9 1.0
C14 D:V6E401 2.7 42.9 1.0
C16 D:V6E401 2.7 38.4 1.0
CL1 D:V6E401 3.2 45.4 1.0
CA D:GLY162 3.2 26.8 1.0
N D:GLY162 3.3 27.6 1.0
C D:GLY161 4.0 25.7 1.0
C13 D:V6E401 4.0 40.3 1.0
C17 D:V6E401 4.0 35.1 1.0
C22 D:V6E401 4.2 27.9 1.0
CA D:CYS146 4.3 29.2 1.0
C23 D:V6E401 4.3 27.8 1.0
O D:HOH606 4.3 42.5 1.0
SG D:CYS146 4.4 45.8 1.0
C12 D:V6E401 4.5 38.0 1.0
O D:HIS145 4.5 29.0 1.0
O D:GLY161 4.5 25.8 1.0
CA D:GLY161 4.7 23.7 1.0
C D:GLY162 4.7 26.0 1.0
CB D:CYS146 4.7 31.5 1.0
O D:HOH593 4.9 50.0 1.0
O D:HOH597 4.9 42.0 1.0
C21 D:V6E401 5.0 27.9 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: Tue Jul 30 01:24:49 2024

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