Chlorine in PDB 7oai: Crystal Structure of Pseudokinase Cask in Complex with Pfe-PKIS12

Enzymatic activity of Crystal Structure of Pseudokinase Cask in Complex with Pfe-PKIS12

All present enzymatic activity of Crystal Structure of Pseudokinase Cask in Complex with Pfe-PKIS12:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Pseudokinase Cask in Complex with Pfe-PKIS12, PDB code: 7oai was solved by A.Chaikuad, 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) 46.26 / 2.30
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 41.454, 67.144, 127.583, 89.96, 89.98, 89.92
R / Rfree (%) 17.9 / 21.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Pseudokinase Cask in Complex with Pfe-PKIS12 (pdb code 7oai). 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 Pfe-PKIS12, PDB code: 7oai:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7oai

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Chlorine binding site 1 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Pfe-PKIS12


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 Pfe-PKIS12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:33.8
occ:1.00
 CL1 A:V5W401 0.0 33.8 1.0
C20 A:V5W401 1.7 28.7 1.0
C21 A:V5W401 2.7 27.1 1.0
C2 A:V5W401 2.7 29.0 1.0
C3 A:V5W401 3.0 28.7 1.0
C22 A:V5W401 4.0 27.6 1.0
CD2 A:PHE91 4.0 30.2 1.0
CG2 A:VAL26 4.0 27.1 1.0
C1 A:V5W401 4.0 27.9 1.0
CD A:LYS41 4.1 34.0 1.0
CG1 A:VAL26 4.1 27.6 1.0
CE2 A:PHE91 4.1 30.7 1.0
CB A:LYS41 4.2 32.3 1.0
N1 A:V5W401 4.3 29.3 1.0
N A:V5W401 4.4 28.9 1.0
C A:V5W401 4.5 28.2 1.0
C6 A:V5W401 4.5 31.5 1.0
CG A:PHE91 4.6 29.4 1.0
CG A:LYS41 4.6 33.6 1.0
O A:HOH547 4.7 32.4 1.0
CB A:VAL26 4.7 27.7 1.0
O A:HOH600 4.8 32.7 1.0
CZ A:PHE91 4.9 29.6 1.0
C4 A:V5W401 4.9 30.0 1.0
C7 A:V5W401 4.9 34.5 1.0

Chlorine binding site 2 out of 8 in 7oai

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Chlorine binding site 2 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Pfe-PKIS12


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 Pfe-PKIS12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:33.0
occ:1.00
 CL A:V5W401 0.0 33.0 1.0
C A:V5W401 1.7 28.2 1.0
C22 A:V5W401 2.7 27.6 1.0
C1 A:V5W401 2.7 27.9 1.0
O A:CYS146 3.1 31.8 1.0
CA A:GLY161 3.4 29.8 1.0
N A:GLY161 3.4 30.6 1.0
C A:CYS146 3.5 29.6 1.0
CG A:LEU148 3.6 32.2 1.0
CD1 A:LEU148 3.7 32.1 1.0
C A:GLY161 3.8 30.5 1.0
CA A:CYS146 3.9 31.7 1.0
C21 A:V5W401 4.0 27.1 1.0
C2 A:V5W401 4.0 29.0 1.0
N A:GLY162 4.1 30.4 1.0
CG2 A:VAL75 4.3 24.2 1.0
N A:VAL147 4.4 30.2 1.0
CD2 A:LEU148 4.4 32.7 1.0
O A:HIS145 4.4 28.5 1.0
O A:GLY161 4.5 34.6 1.0
C20 A:V5W401 4.5 28.7 1.0
C A:LEU160 4.5 28.1 1.0
C7 A:V5W401 4.5 34.5 1.0
O A:LYS159 4.6 27.2 1.0
CB A:LEU148 4.7 31.5 1.0
N A:LEU148 4.7 30.4 1.0
CB A:CYS146 4.8 34.5 1.0
CA A:VAL147 4.9 29.6 1.0
N A:CYS146 5.0 29.2 1.0
O A:HOH600 5.0 32.7 1.0

Chlorine binding site 3 out of 8 in 7oai

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Chlorine binding site 3 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Pfe-PKIS12


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 Pfe-PKIS12 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:30.6
occ:1.00
 CL1 B:V5W401 0.0 30.6 1.0
C20 B:V5W401 1.7 26.4 1.0
C21 B:V5W401 2.7 27.5 1.0
C2 B:V5W401 2.7 25.8 1.0
C3 B:V5W401 3.0 25.2 1.0
C22 B:V5W401 4.0 26.0 1.0
CD2 B:PHE91 4.0 19.3 1.0
C1 B:V5W401 4.0 25.0 1.0
CG2 B:VAL26 4.0 26.6 1.0
CG1 B:VAL26 4.1 25.6 1.0
CE2 B:PHE91 4.1 19.5 1.0
CB B:LYS41 4.2 25.0 1.0
N B:V5W401 4.4 25.2 1.0
N1 B:V5W401 4.5 23.1 1.0
C B:V5W401 4.5 25.5 1.0
CD B:LYS41 4.5 27.4 1.0
CG B:PHE91 4.6 19.6 1.0
CG B:LYS41 4.7 26.1 1.0
O B:HOH573 4.7 17.4 1.0
C6 B:V5W401 4.7 24.2 1.0
C8 B:V5W401 4.7 26.1 1.0
C7 B:V5W401 4.7 25.7 1.0
CB B:VAL26 4.7 26.1 1.0
CZ B:PHE91 4.9 19.3 1.0
C4 B:V5W401 5.0 24.4 1.0

Chlorine binding site 4 out of 8 in 7oai

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Chlorine binding site 4 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Pfe-PKIS12


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 Pfe-PKIS12 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:24.3
occ:1.00
 CL B:V5W401 0.0 24.3 1.0
C B:V5W401 1.7 25.5 1.0
C22 B:V5W401 2.7 26.0 1.0
C1 B:V5W401 2.7 25.0 1.0
O B:CYS146 3.2 20.6 1.0
CA B:GLY161 3.5 16.7 1.0
CD1 B:LEU148 3.5 21.3 1.0
N B:GLY161 3.6 16.4 1.0
CG B:LEU148 3.6 20.9 1.0
C B:CYS146 3.7 22.2 1.0
C B:GLY161 3.9 17.0 1.0
C21 B:V5W401 4.0 27.5 1.0
CA B:CYS146 4.0 24.7 1.0
C2 B:V5W401 4.0 25.8 1.0
N B:GLY162 4.1 17.7 1.0
CG2 B:VAL75 4.3 22.0 1.0
CD2 B:LEU148 4.4 20.8 1.0
C20 B:V5W401 4.5 26.4 1.0
O B:HIS145 4.5 23.1 1.0
N B:VAL147 4.6 21.1 1.0
O B:GLY161 4.6 17.6 1.0
C B:LEU160 4.6 16.4 1.0
O B:LYS159 4.7 18.7 1.0
CB B:LEU148 4.7 20.2 1.0
C7 B:V5W401 4.7 25.7 1.0
N B:LEU148 4.9 21.0 1.0
CB B:CYS146 4.9 27.8 1.0

Chlorine binding site 5 out of 8 in 7oai

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Chlorine binding site 5 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Pfe-PKIS12


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 Pfe-PKIS12 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:31.6
occ:1.00
 CL1 C:V5W401 0.0 31.6 1.0
C20 C:V5W401 1.7 25.3 1.0
C21 C:V5W401 2.7 24.1 1.0
C2 C:V5W401 2.7 25.2 1.0
C3 C:V5W401 3.0 24.7 1.0
CD2 C:PHE91 3.6 27.6 1.0
CE2 C:PHE91 3.7 28.7 1.0
CD C:LYS41 3.9 26.7 1.0
CB C:LYS41 4.0 27.5 1.0
C22 C:V5W401 4.0 23.6 1.0
C1 C:V5W401 4.0 24.0 1.0
O C:HOH592 4.2 32.7 1.0
CG2 C:VAL26 4.2 37.0 1.0
O C:HOH556 4.3 20.4 1.0
CG C:PHE91 4.3 26.9 1.0
CG1 C:VAL26 4.4 35.2 1.0
N C:V5W401 4.5 24.0 1.0
C C:V5W401 4.5 23.9 1.0
CZ C:PHE91 4.5 28.4 1.0
CG C:LYS41 4.5 27.0 1.0
N1 C:V5W401 4.7 22.9 1.0
CE C:LYS41 4.9 26.3 1.0
CB C:PHE91 4.9 26.3 1.0
CA C:LYS41 4.9 28.4 1.0
CD1 C:PHE91 5.0 26.3 1.0

Chlorine binding site 6 out of 8 in 7oai

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Chlorine binding site 6 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Pfe-PKIS12


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 Pfe-PKIS12 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:25.0
occ:1.00
 CL C:V5W401 0.0 25.0 1.0
C C:V5W401 1.7 23.9 1.0
C22 C:V5W401 2.7 23.6 1.0
C1 C:V5W401 2.7 24.0 1.0
O C:CYS146 3.3 22.4 1.0
CA C:GLY161 3.6 20.4 1.0
CD1 C:LEU148 3.7 25.3 1.0
N C:GLY161 3.7 20.3 1.0
C C:CYS146 3.7 23.7 1.0
CG C:LEU148 3.7 25.8 1.0
C C:GLY161 3.9 20.7 1.0
CA C:CYS146 3.9 26.2 1.0
C21 C:V5W401 4.0 24.1 1.0
N C:GLY162 4.0 20.9 1.0
C2 C:V5W401 4.0 25.2 1.0
O C:HIS145 4.3 26.8 1.0
CD2 C:LEU148 4.4 25.9 1.0
C20 C:V5W401 4.5 25.3 1.0
CG2 C:VAL75 4.5 24.6 1.0
O C:GLY161 4.5 23.2 1.0
C7 C:V5W401 4.5 30.6 1.0
N C:VAL147 4.6 24.1 1.0
C C:LEU160 4.8 19.3 1.0
CB C:LEU148 4.8 25.2 1.0
CA C:GLY162 4.9 21.1 1.0
O C:LYS159 4.9 19.8 1.0
CB C:CYS146 4.9 28.6 1.0
N C:LEU148 5.0 24.9 1.0
N C:CYS146 5.0 25.1 1.0

Chlorine binding site 7 out of 8 in 7oai

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Chlorine binding site 7 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Pfe-PKIS12


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 Pfe-PKIS12 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:27.6
occ:1.00
 CL1 D:V5W401 0.0 27.6 1.0
C20 D:V5W401 1.7 26.1 1.0
C21 D:V5W401 2.7 26.9 1.0
C2 D:V5W401 2.7 25.8 1.0
C3 D:V5W401 3.0 26.0 1.0
CD2 D:PHE91 3.8 29.3 1.0
C22 D:V5W401 4.0 25.4 1.0
C1 D:V5W401 4.0 25.2 1.0
CE2 D:PHE91 4.0 30.3 1.0
CG1 D:VAL26 4.1 31.9 1.0
CG2 D:VAL26 4.1 32.8 1.0
CB D:LYS41 4.1 26.4 1.0
CD D:LYS41 4.2 27.5 1.0
N D:V5W401 4.4 27.7 1.0
CG D:PHE91 4.4 29.1 1.0
C D:V5W401 4.5 25.5 1.0
N1 D:V5W401 4.5 29.8 1.0
CG D:LYS41 4.7 27.6 1.0
C6 D:V5W401 4.7 36.7 1.0
CZ D:PHE91 4.8 29.7 1.0
CB D:VAL26 4.8 32.4 1.0
O D:HOH573 4.8 26.0 1.0
CB D:PHE91 4.9 29.5 1.0
C4 D:V5W401 4.9 29.4 1.0

Chlorine binding site 8 out of 8 in 7oai

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Chlorine binding site 8 out of 8 in the Crystal Structure of Pseudokinase Cask in Complex with Pfe-PKIS12


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 Pfe-PKIS12 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:28.0
occ:1.00
 CL D:V5W401 0.0 28.0 1.0
C D:V5W401 1.7 25.5 1.0
C22 D:V5W401 2.7 25.4 1.0
C1 D:V5W401 2.7 25.2 1.0
O D:CYS146 3.3 24.8 1.0
CA D:GLY161 3.5 24.1 1.0
N D:GLY161 3.6 25.0 1.0
CG D:LEU148 3.7 26.8 1.0
CD1 D:LEU148 3.7 27.0 1.0
C D:CYS146 3.7 25.0 1.0
C D:GLY161 3.9 23.1 1.0
C21 D:V5W401 4.0 26.9 1.0
C2 D:V5W401 4.0 25.8 1.0
CA D:CYS146 4.0 27.4 1.0
N D:GLY162 4.1 22.3 1.0
CG2 D:VAL75 4.3 26.2 1.0
CD2 D:LEU148 4.4 26.8 1.0
C20 D:V5W401 4.5 26.1 1.0
O D:HIS145 4.5 26.1 1.0
O D:GLY161 4.6 23.5 1.0
N D:VAL147 4.6 24.6 1.0
C D:LEU160 4.6 25.6 1.0
C7 D:V5W401 4.7 38.1 1.0
O D:LYS159 4.7 29.7 1.0
CB D:LEU148 4.7 26.2 1.0
N D:LEU148 4.9 25.7 1.0
CB D:CYS146 5.0 30.4 1.0
CA D:GLY162 5.0 23.2 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: Tue Jul 30 01:24:39 2024

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