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Chlorine in PDB 3qlg: Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Dasatinib

Enzymatic activity of Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Dasatinib

All present enzymatic activity of Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Dasatinib:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Dasatinib, PDB code: 3qlg was solved by R.Boubeva, L.Pernot, R.Perozzo, L.Scapozza, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.48 / 2.75
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 42.261, 63.494, 74.445, 100.74, 90.18, 90.00
R / Rfree (%) 20 / 26.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Dasatinib (pdb code 3qlg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Dasatinib, PDB code: 3qlg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3qlg

Go back to Chlorine Binding Sites List in 3qlg
Chlorine binding site 1 out of 4 in the Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Dasatinib


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 the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Dasatinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:48.3
occ:0.56
 CL A:1N1601 0.0 48.3 0.6
C10 A:1N1601 0.2 47.1 0.4
C9 A:1N1601 1.7 47.0 0.4
C5 A:1N1601 1.7 47.1 0.6
C4 A:1N1601 2.7 48.8 0.6
C4 A:1N1601 2.7 48.8 0.4
C6 A:1N1601 2.7 50.7 0.6
C8 A:1N1601 2.7 50.8 0.4
N2 A:1N1601 3.0 45.0 1.0
C3 A:1N1601 3.4 35.6 1.0
O A:1N1601 3.6 26.2 1.0
CB A:ALA403 3.7 17.9 1.0
CG1 A:VAL323 3.8 16.3 1.0
N A:ASP404 3.8 49.8 1.0
C5 A:1N1601 4.0 54.3 0.4
CB A:VAL323 4.0 22.5 1.0
C9 A:1N1601 4.0 54.3 0.6
C7 A:1N1601 4.0 56.2 0.4
C7 A:1N1601 4.0 57.8 0.6
CG2 A:VAL323 4.1 10.7 1.0
CD1 A:LEU393 4.2 17.7 1.0
CA A:ALA403 4.2 33.6 1.0
OD1 A:ASP404 4.2 67.2 1.0
C2 A:1N1601 4.4 27.1 1.0
C A:ALA403 4.5 40.0 1.0
C6 A:1N1601 4.5 55.7 0.4
C8 A:1N1601 4.5 55.7 0.6
CA A:ASP404 4.7 64.8 1.0
C1 A:1N1601 4.9 23.1 1.0

Chlorine binding site 2 out of 4 in 3qlg

Go back to Chlorine Binding Sites List in 3qlg
Chlorine binding site 2 out of 4 in the Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Dasatinib


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 the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Dasatinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:55.6
occ:0.44
 CL A:1N1601 0.0 55.6 0.4
C10 A:1N1601 0.2 55.5 0.6
C5 A:1N1601 1.7 54.3 0.4
C9 A:1N1601 1.7 54.3 0.6
C4 A:1N1601 2.7 48.8 0.4
C4 A:1N1601 2.7 48.8 0.6
C6 A:1N1601 2.7 55.7 0.4
C8 A:1N1601 2.8 55.7 0.6
N2 A:1N1601 2.9 45.0 1.0
O A:ALA293 3.2 40.6 1.0
OG1 A:THR338 3.3 37.6 1.0
C3 A:1N1601 3.5 35.6 1.0
C A:ALA293 3.6 36.9 1.0
N A:LYS295 3.7 42.9 1.0
CB A:LYS295 3.8 40.1 1.0
O A:ILE336 3.8 54.7 1.0
CG2 A:THR338 3.9 16.8 1.0
C A:ILE294 3.9 42.1 1.0
CB A:ALA293 3.9 20.3 1.0
O A:1N1601 3.9 26.2 1.0
N A:ILE294 3.9 34.7 1.0
C5 A:1N1601 4.0 47.1 0.6
C9 A:1N1601 4.0 47.0 0.4
CA A:ILE294 4.0 48.5 1.0
C7 A:1N1601 4.0 56.2 0.4
C7 A:1N1601 4.1 57.8 0.6
CB A:THR338 4.1 27.7 1.0
N A:THR338 4.2 31.0 1.0
CA A:LYS295 4.3 45.0 1.0
C2 A:1N1601 4.4 27.1 1.0
CA A:ALA293 4.4 47.8 1.0
O A:ILE294 4.5 48.7 1.0
C8 A:1N1601 4.5 50.8 0.4
C6 A:1N1601 4.5 50.7 0.6
C A:ILE336 4.6 47.2 1.0
C A:VAL337 4.7 47.5 1.0
CA A:THR338 4.8 30.3 1.0
CA A:VAL337 4.8 43.1 1.0
C1 A:1N1601 4.8 23.1 1.0

Chlorine binding site 3 out of 4 in 3qlg

Go back to Chlorine Binding Sites List in 3qlg
Chlorine binding site 3 out of 4 in the Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Dasatinib


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 the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Dasatinib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:43.3
occ:0.51
 CL B:1N1601 0.0 43.3 0.5
C10 B:1N1601 0.2 42.0 0.5
C5 B:1N1601 1.7 40.3 0.5
C9 B:1N1601 1.7 40.3 0.5
C4 B:1N1601 2.7 40.6 0.5
C4 B:1N1601 2.7 40.6 0.5
C6 B:1N1601 2.7 41.7 0.5
C8 B:1N1601 2.8 41.7 0.5
N2 B:1N1601 2.9 36.4 1.0
C3 B:1N1601 3.4 40.1 1.0
CG1 B:VAL323 3.5 17.3 1.0
O B:1N1601 3.7 36.2 1.0
N B:ASP404 3.8 45.4 1.0
CB B:VAL323 3.9 22.7 1.0
CB B:ALA403 3.9 19.9 1.0
OD2 B:ASP404 3.9 53.3 1.0
C5 B:1N1601 4.0 43.5 0.5
C9 B:1N1601 4.0 43.5 0.5
C7 B:1N1601 4.0 44.0 0.5
C7 B:1N1601 4.1 44.0 0.5
CG2 B:VAL323 4.1 9.5 1.0
CA B:ALA403 4.2 34.3 1.0
C2 B:1N1601 4.4 42.6 1.0
CD1 B:LEU393 4.4 12.4 1.0
C8 B:1N1601 4.5 43.6 0.5
C6 B:1N1601 4.5 43.5 0.5
C B:ALA403 4.5 38.4 1.0
CE2 B:PHE405 4.6 95.7 1.0
CA B:ASP404 4.7 64.2 1.0
C1 B:1N1601 4.7 32.3 1.0
OG1 B:THR338 4.8 34.4 1.0
CG2 B:THR338 4.9 21.6 1.0
CG B:ASP404 5.0 69.5 1.0

Chlorine binding site 4 out of 4 in 3qlg

Go back to Chlorine Binding Sites List in 3qlg
Chlorine binding site 4 out of 4 in the Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Dasatinib


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 the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Dasatinib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:41.1
occ:0.49
 CL B:1N1601 0.0 41.1 0.5
C10 B:1N1601 0.3 43.4 0.5
C5 B:1N1601 1.7 43.5 0.5
C9 B:1N1601 1.8 43.5 0.5
C4 B:1N1601 2.7 40.6 0.5
C4 B:1N1601 2.7 40.6 0.5
C6 B:1N1601 2.7 43.5 0.5
C8 B:1N1601 2.8 43.6 0.5
N2 B:1N1601 2.9 36.4 1.0
O B:ALA293 3.1 40.9 1.0
C3 B:1N1601 3.4 40.1 1.0
C B:ALA293 3.4 37.4 1.0
CB B:LYS295 3.5 46.5 1.0
N B:LYS295 3.6 50.5 1.0
OG1 B:THR338 3.6 34.4 1.0
O B:ILE336 3.7 55.9 1.0
CB B:ALA293 3.7 30.4 1.0
C B:ILE294 3.8 39.3 1.0
O B:1N1601 3.8 36.2 1.0
N B:ILE294 3.8 37.9 1.0
CA B:ILE294 3.9 47.6 1.0
C5 B:1N1601 4.0 40.3 0.5
C9 B:1N1601 4.0 40.3 0.5
CG2 B:THR338 4.0 21.6 1.0
C7 B:1N1601 4.0 44.0 0.5
C7 B:1N1601 4.1 44.0 0.5
CA B:LYS295 4.1 49.7 1.0
CA B:ALA293 4.2 44.4 1.0
C2 B:1N1601 4.4 42.6 1.0
O B:ILE294 4.4 49.0 1.0
CB B:THR338 4.4 28.8 1.0
N B:THR338 4.4 32.8 1.0
C8 B:1N1601 4.5 41.7 0.5
C6 B:1N1601 4.5 41.7 0.5
C B:ILE336 4.6 45.5 1.0
CG B:LYS295 4.6 53.0 1.0
C B:VAL337 4.8 46.8 1.0
CA B:VAL337 4.8 44.3 1.0
CD B:LYS295 4.9 52.3 1.0
CG1 B:VAL281 4.9 54.5 1.0
C1 B:1N1601 5.0 32.3 1.0

Reference:

R.Boubeva, L.Pernot, A.Cristiani, L.Moretti, A.Berteotti, R.Perozzo, F.Gervasio, L.Scapozza. A Single Amino-Acid Dictates the Dynamics of the Switch Between Active and Inactive C-Src Conformation To Be Published.
Page generated: Sun Jul 21 02:58:27 2024

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