Chlorine in PDB 5h2u: Crystal Structure of PTK6 Kinase Domain Complexed with Dasatinib
Enzymatic activity of Crystal Structure of PTK6 Kinase Domain Complexed with Dasatinib
All present enzymatic activity of Crystal Structure of PTK6 Kinase Domain Complexed with Dasatinib:
2.7.10.2;
Protein crystallography data
The structure of Crystal Structure of PTK6 Kinase Domain Complexed with Dasatinib, PDB code: 5h2u
was solved by
M.K.Thakur,
S.Birudukota,
S.Swaminathan,
R.Tyagi,
R.Gosu,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
84.52 /
2.24
|
|
Space group
|
P 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
49.881,
77.018,
87.413,
81.36,
75.76,
74.92
|
|
R / Rfree (%)
|
20.6 /
26
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of PTK6 Kinase Domain Complexed with Dasatinib
(pdb code 5h2u). 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 PTK6 Kinase Domain Complexed with Dasatinib, PDB code: 5h2u:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 5h2u
Go back to
Chlorine Binding Sites List in 5h2u
Chlorine binding site 1 out
of 8 in the Crystal Structure of PTK6 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 PTK6 Kinase Domain Complexed with Dasatinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl501
b:27.9
occ:0.50
|
CL
|
A:1N1501
|
0.0
|
27.9
|
0.5
|
|
C10
|
A:1N1501
|
0.2
|
27.9
|
0.5
|
|
C9
|
A:1N1501
|
1.6
|
28.2
|
0.5
|
|
C5
|
A:1N1501
|
1.7
|
28.1
|
0.5
|
|
C8
|
A:1N1501
|
2.6
|
27.7
|
0.5
|
|
C4
|
A:1N1501
|
2.6
|
28.5
|
0.5
|
|
C6
|
A:1N1501
|
2.7
|
27.6
|
0.5
|
|
C4
|
A:1N1501
|
2.7
|
28.5
|
0.5
|
|
N2
|
A:1N1501
|
3.0
|
29.0
|
1.0
|
|
O
|
A:ALA217
|
3.1
|
30.3
|
1.0
|
|
O
|
A:ILE262
|
3.2
|
29.3
|
1.0
|
|
C
|
A:ALA217
|
3.4
|
31.1
|
1.0
|
|
N
|
A:LYS219
|
3.6
|
30.4
|
1.0
|
|
C3
|
A:1N1501
|
3.6
|
30.4
|
1.0
|
|
N
|
A:ILE218
|
3.7
|
30.7
|
1.0
|
|
OG1
|
A:THR264
|
3.7
|
26.8
|
1.0
|
|
CB
|
A:ALA217
|
3.7
|
31.5
|
1.0
|
|
N
|
A:THR264
|
3.7
|
28.1
|
1.0
|
|
CA
|
A:ILE218
|
3.9
|
30.4
|
1.0
|
|
C7
|
A:1N1501
|
3.9
|
27.9
|
0.5
|
|
C5
|
A:1N1501
|
3.9
|
28.8
|
0.5
|
|
C7
|
A:1N1501
|
3.9
|
27.7
|
0.5
|
|
C9
|
A:1N1501
|
4.0
|
28.5
|
0.5
|
|
C
|
A:ILE218
|
4.0
|
30.2
|
1.0
|
|
O
|
A:1N1501
|
4.0
|
30.2
|
1.0
|
|
CG
|
A:LYS219
|
4.1
|
30.8
|
1.0
|
|
CG2
|
A:THR264
|
4.1
|
25.6
|
1.0
|
|
CA
|
A:ILE263
|
4.1
|
28.5
|
1.0
|
|
CA
|
A:ALA217
|
4.2
|
31.3
|
1.0
|
|
C
|
A:ILE262
|
4.2
|
29.1
|
1.0
|
|
CB
|
A:LYS219
|
4.2
|
30.9
|
1.0
|
|
C
|
A:ILE263
|
4.3
|
28.2
|
1.0
|
|
CB
|
A:THR264
|
4.3
|
28.1
|
1.0
|
|
C6
|
A:1N1501
|
4.4
|
28.1
|
0.5
|
|
C2
|
A:1N1501
|
4.4
|
30.3
|
1.0
|
|
C8
|
A:1N1501
|
4.4
|
27.9
|
0.5
|
|
CA
|
A:LYS219
|
4.5
|
30.5
|
1.0
|
|
N
|
A:ILE263
|
4.5
|
28.6
|
1.0
|
|
CA
|
A:THR264
|
4.6
|
28.0
|
1.0
|
|
CG1
|
A:VAL205
|
4.6
|
30.9
|
1.0
|
|
CD
|
A:LYS219
|
4.8
|
30.4
|
1.0
|
|
C1
|
A:1N1501
|
4.8
|
30.9
|
1.0
|
|
O
|
A:ILE218
|
4.9
|
29.3
|
1.0
|
|
N
|
A:ALA217
|
5.0
|
31.4
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 5h2u
Go back to
Chlorine Binding Sites List in 5h2u
Chlorine binding site 2 out
of 8 in the Crystal Structure of PTK6 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 PTK6 Kinase Domain Complexed with Dasatinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl501
b:28.2
occ:0.50
|
CL
|
A:1N1501
|
0.0
|
28.2
|
0.5
|
|
C10
|
A:1N1501
|
0.3
|
28.2
|
0.5
|
|
C9
|
A:1N1501
|
1.7
|
28.5
|
0.5
|
|
C5
|
A:1N1501
|
1.7
|
28.8
|
0.5
|
|
C4
|
A:1N1501
|
2.6
|
28.5
|
0.5
|
|
C8
|
A:1N1501
|
2.7
|
27.9
|
0.5
|
|
C4
|
A:1N1501
|
2.7
|
28.5
|
0.5
|
|
C6
|
A:1N1501
|
2.7
|
28.1
|
0.5
|
|
N2
|
A:1N1501
|
2.9
|
29.0
|
1.0
|
|
C3
|
A:1N1501
|
3.4
|
30.4
|
1.0
|
|
N
|
A:ASP330
|
3.4
|
27.3
|
1.0
|
|
O
|
A:HOH694
|
3.5
|
26.9
|
1.0
|
|
O
|
A:1N1501
|
3.5
|
30.2
|
1.0
|
|
CA
|
A:GLY329
|
3.6
|
27.1
|
1.0
|
|
OD1
|
A:ASP330
|
3.6
|
29.2
|
1.0
|
|
CD2
|
A:LEU319
|
3.6
|
25.4
|
1.0
|
|
O
|
A:HOH645
|
3.7
|
42.4
|
1.0
|
|
CD2
|
A:LEU248
|
3.7
|
26.2
|
1.0
|
|
C
|
A:GLY329
|
3.8
|
27.1
|
1.0
|
|
C5
|
A:1N1501
|
3.9
|
28.1
|
0.5
|
|
C7
|
A:1N1501
|
3.9
|
27.7
|
0.5
|
|
C9
|
A:1N1501
|
4.0
|
28.2
|
0.5
|
|
C7
|
A:1N1501
|
4.0
|
27.9
|
0.5
|
|
NZ
|
A:LYS219
|
4.2
|
32.5
|
1.0
|
|
CA
|
A:ASP330
|
4.3
|
27.4
|
1.0
|
|
C2
|
A:1N1501
|
4.3
|
30.3
|
1.0
|
|
C6
|
A:1N1501
|
4.4
|
27.6
|
0.5
|
|
CG
|
A:ASP330
|
4.5
|
29.1
|
1.0
|
|
C8
|
A:1N1501
|
4.5
|
27.7
|
0.5
|
|
CB
|
A:ASP330
|
4.6
|
27.8
|
1.0
|
|
CG
|
A:LEU319
|
4.7
|
27.2
|
1.0
|
|
CG
|
A:LEU248
|
4.7
|
26.3
|
1.0
|
|
CB
|
A:LEU248
|
4.8
|
26.1
|
1.0
|
|
N
|
A:GLY329
|
4.9
|
27.4
|
1.0
|
|
C1
|
A:1N1501
|
4.9
|
30.9
|
1.0
|
|
CG2
|
A:THR264
|
4.9
|
25.6
|
1.0
|
|
O
|
A:GLY329
|
4.9
|
26.6
|
1.0
|
|
O
|
A:HOH688
|
5.0
|
49.5
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 5h2u
Go back to
Chlorine Binding Sites List in 5h2u
Chlorine binding site 3 out
of 8 in the Crystal Structure of PTK6 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 PTK6 Kinase Domain Complexed with Dasatinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl501
b:29.7
occ:0.50
|
CL
|
B:1N1501
|
0.0
|
29.7
|
0.5
|
|
C10
|
B:1N1501
|
0.5
|
30.5
|
0.5
|
|
C5
|
B:1N1501
|
1.7
|
29.7
|
0.5
|
|
C9
|
B:1N1501
|
1.8
|
30.4
|
0.5
|
|
C6
|
B:1N1501
|
2.7
|
29.4
|
0.5
|
|
C4
|
B:1N1501
|
2.7
|
30.1
|
0.5
|
|
C4
|
B:1N1501
|
2.7
|
30.7
|
0.5
|
|
C8
|
B:1N1501
|
2.9
|
30.3
|
0.5
|
|
O
|
B:ALA217
|
2.9
|
30.6
|
1.0
|
|
N2
|
B:1N1501
|
2.9
|
30.8
|
1.0
|
|
C
|
B:ALA217
|
3.2
|
31.0
|
1.0
|
|
O
|
B:ILE262
|
3.3
|
29.0
|
1.0
|
|
N
|
B:LYS219
|
3.5
|
30.6
|
1.0
|
|
N
|
B:ILE218
|
3.5
|
30.9
|
1.0
|
|
C3
|
B:1N1501
|
3.5
|
32.5
|
1.0
|
|
CB
|
B:ALA217
|
3.6
|
31.1
|
1.0
|
|
OG1
|
B:THR264
|
3.6
|
28.7
|
1.0
|
|
CA
|
B:ILE218
|
3.6
|
30.3
|
1.0
|
|
C
|
B:ILE218
|
3.7
|
30.5
|
1.0
|
|
N
|
B:THR264
|
3.8
|
29.2
|
1.0
|
|
O
|
B:1N1501
|
3.9
|
32.0
|
1.0
|
|
C7
|
B:1N1501
|
4.0
|
29.9
|
0.5
|
|
C9
|
B:1N1501
|
4.0
|
29.9
|
0.5
|
|
CA
|
B:ALA217
|
4.0
|
31.4
|
1.0
|
|
C5
|
B:1N1501
|
4.0
|
30.6
|
0.5
|
|
CG
|
B:LYS219
|
4.1
|
29.7
|
1.0
|
|
C7
|
B:1N1501
|
4.1
|
30.6
|
0.5
|
|
CA
|
B:ILE263
|
4.1
|
28.6
|
1.0
|
|
C
|
B:ILE262
|
4.2
|
28.9
|
1.0
|
|
CB
|
B:LYS219
|
4.3
|
30.1
|
1.0
|
|
C2
|
B:1N1501
|
4.3
|
32.2
|
1.0
|
|
CG2
|
B:THR264
|
4.3
|
27.9
|
1.0
|
|
C
|
B:ILE263
|
4.3
|
29.0
|
1.0
|
|
CB
|
B:THR264
|
4.4
|
29.2
|
1.0
|
|
CA
|
B:LYS219
|
4.4
|
30.0
|
1.0
|
|
C8
|
B:1N1501
|
4.5
|
29.8
|
0.5
|
|
N
|
B:ILE263
|
4.5
|
28.7
|
1.0
|
|
CG1
|
B:VAL205
|
4.5
|
29.9
|
1.0
|
|
C6
|
B:1N1501
|
4.6
|
30.4
|
0.5
|
|
O
|
B:ILE218
|
4.6
|
30.9
|
1.0
|
|
CA
|
B:THR264
|
4.7
|
29.3
|
1.0
|
|
C1
|
B:1N1501
|
4.8
|
32.6
|
1.0
|
|
N
|
B:ALA217
|
4.9
|
32.0
|
1.0
|
|
CD
|
B:LYS219
|
4.9
|
29.4
|
1.0
|
|
O
|
B:THR264
|
5.0
|
30.6
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 5h2u
Go back to
Chlorine Binding Sites List in 5h2u
Chlorine binding site 4 out
of 8 in the Crystal Structure of PTK6 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 PTK6 Kinase Domain Complexed with Dasatinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl501
b:30.8
occ:0.50
|
CL
|
B:1N1501
|
0.0
|
30.8
|
0.5
|
|
C10
|
B:1N1501
|
0.5
|
29.7
|
0.5
|
|
C5
|
B:1N1501
|
1.7
|
30.6
|
0.5
|
|
C9
|
B:1N1501
|
1.9
|
29.9
|
0.5
|
|
C4
|
B:1N1501
|
2.7
|
30.7
|
0.5
|
|
C6
|
B:1N1501
|
2.7
|
30.4
|
0.5
|
|
C4
|
B:1N1501
|
2.7
|
30.1
|
0.5
|
|
C8
|
B:1N1501
|
2.9
|
29.8
|
0.5
|
|
N2
|
B:1N1501
|
2.9
|
30.8
|
1.0
|
|
C3
|
B:1N1501
|
3.3
|
32.5
|
1.0
|
|
N
|
B:ASP330
|
3.5
|
25.5
|
1.0
|
|
O
|
B:1N1501
|
3.5
|
32.0
|
1.0
|
|
OD1
|
B:ASP330
|
3.6
|
29.9
|
1.0
|
|
O
|
B:HOH658
|
3.6
|
28.3
|
1.0
|
|
CA
|
B:GLY329
|
3.7
|
25.6
|
1.0
|
|
CD2
|
B:LEU248
|
3.7
|
28.0
|
1.0
|
|
CD2
|
B:LEU319
|
3.8
|
29.1
|
1.0
|
|
NZ
|
B:LYS219
|
3.8
|
31.6
|
1.0
|
|
O
|
B:HOH639
|
3.9
|
48.6
|
1.0
|
|
C
|
B:GLY329
|
4.0
|
25.4
|
1.0
|
|
C9
|
B:1N1501
|
4.0
|
30.4
|
0.5
|
|
C7
|
B:1N1501
|
4.0
|
30.6
|
0.5
|
|
C5
|
B:1N1501
|
4.0
|
29.7
|
0.5
|
|
C7
|
B:1N1501
|
4.1
|
29.9
|
0.5
|
|
C2
|
B:1N1501
|
4.3
|
32.2
|
1.0
|
|
CA
|
B:ASP330
|
4.3
|
25.9
|
1.0
|
|
CG
|
B:ASP330
|
4.5
|
28.4
|
1.0
|
|
C8
|
B:1N1501
|
4.5
|
30.3
|
0.5
|
|
C6
|
B:1N1501
|
4.6
|
29.4
|
0.5
|
|
CG
|
B:LEU248
|
4.6
|
28.6
|
1.0
|
|
CB
|
B:ASP330
|
4.7
|
26.1
|
1.0
|
|
CG
|
B:LEU319
|
4.7
|
28.1
|
1.0
|
|
CB
|
B:LEU248
|
4.8
|
28.0
|
1.0
|
|
C1
|
B:1N1501
|
4.8
|
32.6
|
1.0
|
|
CG2
|
B:THR264
|
4.9
|
27.9
|
1.0
|
|
N
|
B:GLY329
|
5.0
|
26.1
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 5h2u
Go back to
Chlorine Binding Sites List in 5h2u
Chlorine binding site 5 out
of 8 in the Crystal Structure of PTK6 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 5 of Crystal Structure of PTK6 Kinase Domain Complexed with Dasatinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl501
b:32.0
occ:0.50
|
CL
|
C:1N1501
|
0.0
|
32.0
|
0.5
|
|
C10
|
C:1N1501
|
0.4
|
30.6
|
0.5
|
|
C5
|
C:1N1501
|
1.7
|
31.4
|
0.5
|
|
C9
|
C:1N1501
|
1.7
|
30.3
|
0.5
|
|
C4
|
C:1N1501
|
2.6
|
31.1
|
0.5
|
|
C4
|
C:1N1501
|
2.7
|
32.0
|
0.5
|
|
C6
|
C:1N1501
|
2.7
|
31.4
|
0.5
|
|
C8
|
C:1N1501
|
2.8
|
30.1
|
0.5
|
|
N2
|
C:1N1501
|
2.9
|
32.5
|
1.0
|
|
O
|
C:ALA217
|
2.9
|
32.0
|
1.0
|
|
C
|
C:ALA217
|
3.3
|
32.5
|
1.0
|
|
O
|
C:ILE262
|
3.4
|
29.5
|
1.0
|
|
N
|
C:LYS219
|
3.6
|
30.4
|
1.0
|
|
C3
|
C:1N1501
|
3.6
|
35.3
|
1.0
|
|
N
|
C:ILE218
|
3.7
|
31.8
|
1.0
|
|
CB
|
C:ALA217
|
3.7
|
33.2
|
1.0
|
|
OG1
|
C:THR264
|
3.8
|
29.4
|
1.0
|
|
N
|
C:THR264
|
3.8
|
29.3
|
1.0
|
|
CG
|
C:LYS219
|
3.8
|
28.3
|
1.0
|
|
CA
|
C:ILE218
|
3.9
|
31.2
|
1.0
|
|
C5
|
C:1N1501
|
3.9
|
30.5
|
0.5
|
|
C
|
C:ILE218
|
3.9
|
31.0
|
1.0
|
|
C9
|
C:1N1501
|
3.9
|
31.7
|
0.5
|
|
C7
|
C:1N1501
|
4.0
|
31.5
|
0.5
|
|
C7
|
C:1N1501
|
4.0
|
30.4
|
0.5
|
|
CA
|
C:ILE263
|
4.1
|
29.3
|
1.0
|
|
CA
|
C:ALA217
|
4.1
|
32.8
|
1.0
|
|
O
|
C:1N1501
|
4.2
|
34.9
|
1.0
|
|
CB
|
C:LYS219
|
4.2
|
29.8
|
1.0
|
|
C
|
C:ILE262
|
4.3
|
29.7
|
1.0
|
|
C
|
C:ILE263
|
4.3
|
29.1
|
1.0
|
|
CG2
|
C:THR264
|
4.3
|
27.3
|
1.0
|
|
C2
|
C:1N1501
|
4.4
|
36.1
|
1.0
|
|
C8
|
C:1N1501
|
4.4
|
31.4
|
0.5
|
|
CA
|
C:LYS219
|
4.5
|
30.0
|
1.0
|
|
CB
|
C:THR264
|
4.5
|
29.8
|
1.0
|
|
C6
|
C:1N1501
|
4.5
|
30.1
|
0.5
|
|
N
|
C:ILE263
|
4.6
|
29.7
|
1.0
|
|
CD
|
C:LYS219
|
4.7
|
26.6
|
1.0
|
|
CA
|
C:THR264
|
4.7
|
29.8
|
1.0
|
|
O
|
C:ILE218
|
4.8
|
30.9
|
1.0
|
|
CE
|
C:LYS219
|
4.8
|
26.8
|
1.0
|
|
C1
|
C:1N1501
|
4.9
|
36.5
|
1.0
|
|
CG1
|
C:VAL205
|
4.9
|
35.8
|
1.0
|
|
O
|
C:THR264
|
4.9
|
31.3
|
1.0
|
|
N
|
C:ALA217
|
5.0
|
33.5
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 5h2u
Go back to
Chlorine Binding Sites List in 5h2u
Chlorine binding site 6 out
of 8 in the Crystal Structure of PTK6 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 6 of Crystal Structure of PTK6 Kinase Domain Complexed with Dasatinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl501
b:30.1
occ:0.50
|
CL
|
C:1N1501
|
0.0
|
30.1
|
0.5
|
|
C10
|
C:1N1501
|
0.4
|
31.6
|
0.5
|
|
C5
|
C:1N1501
|
1.7
|
30.5
|
0.5
|
|
C9
|
C:1N1501
|
1.7
|
31.7
|
0.5
|
|
C4
|
C:1N1501
|
2.6
|
32.0
|
0.5
|
|
C4
|
C:1N1501
|
2.7
|
31.1
|
0.5
|
|
C6
|
C:1N1501
|
2.7
|
30.1
|
0.5
|
|
C8
|
C:1N1501
|
2.8
|
31.4
|
0.5
|
|
N2
|
C:1N1501
|
2.9
|
32.5
|
1.0
|
|
C3
|
C:1N1501
|
3.1
|
35.3
|
1.0
|
|
O
|
C:1N1501
|
3.2
|
34.9
|
1.0
|
|
N
|
C:ASP330
|
3.6
|
31.6
|
1.0
|
|
O
|
C:HOH669
|
3.7
|
28.7
|
1.0
|
|
OD1
|
C:ASP330
|
3.7
|
33.5
|
1.0
|
|
CA
|
C:GLY329
|
3.8
|
31.1
|
1.0
|
|
CD2
|
C:LEU248
|
3.8
|
32.7
|
1.0
|
|
CD2
|
C:LEU319
|
3.9
|
27.1
|
1.0
|
|
C5
|
C:1N1501
|
3.9
|
31.4
|
0.5
|
|
C9
|
C:1N1501
|
4.0
|
30.3
|
0.5
|
|
C7
|
C:1N1501
|
4.0
|
30.4
|
0.5
|
|
C7
|
C:1N1501
|
4.0
|
31.5
|
0.5
|
|
C
|
C:GLY329
|
4.1
|
31.1
|
1.0
|
|
C2
|
C:1N1501
|
4.2
|
36.1
|
1.0
|
|
O
|
C:HOH630
|
4.2
|
50.5
|
1.0
|
|
CA
|
C:ASP330
|
4.4
|
31.9
|
1.0
|
|
CG
|
C:ASP330
|
4.4
|
33.4
|
1.0
|
|
C8
|
C:1N1501
|
4.5
|
30.1
|
0.5
|
|
C6
|
C:1N1501
|
4.5
|
31.4
|
0.5
|
|
NZ
|
C:LYS219
|
4.6
|
27.1
|
1.0
|
|
CB
|
C:ASP330
|
4.7
|
32.1
|
1.0
|
|
O
|
C:HOH643
|
4.7
|
44.1
|
1.0
|
|
CE
|
C:LYS219
|
4.7
|
26.8
|
1.0
|
|
CG
|
C:LEU248
|
4.7
|
32.9
|
1.0
|
|
CG
|
C:LEU319
|
4.7
|
28.9
|
1.0
|
|
C1
|
C:1N1501
|
4.8
|
36.5
|
1.0
|
|
CB
|
C:LEU248
|
4.9
|
31.8
|
1.0
|
|
CG2
|
C:THR264
|
4.9
|
27.3
|
1.0
|
|
OG1
|
C:THR264
|
4.9
|
29.4
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 5h2u
Go back to
Chlorine Binding Sites List in 5h2u
Chlorine binding site 7 out
of 8 in the Crystal Structure of PTK6 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 7 of Crystal Structure of PTK6 Kinase Domain Complexed with Dasatinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl504
b:33.0
occ:0.50
|
CL
|
D:1N1504
|
0.0
|
33.0
|
0.5
|
|
C10
|
D:1N1504
|
0.1
|
32.6
|
0.5
|
|
C9
|
D:1N1504
|
1.6
|
32.6
|
0.5
|
|
C5
|
D:1N1504
|
1.7
|
33.0
|
0.5
|
|
C8
|
D:1N1504
|
2.6
|
32.1
|
0.5
|
|
C4
|
D:1N1504
|
2.6
|
33.4
|
0.5
|
|
C6
|
D:1N1504
|
2.7
|
32.4
|
0.5
|
|
C4
|
D:1N1504
|
2.7
|
33.6
|
0.5
|
|
N2
|
D:1N1504
|
2.9
|
34.4
|
1.0
|
|
O
|
D:ALA217
|
3.1
|
32.5
|
1.0
|
|
O
|
D:ILE262
|
3.2
|
32.1
|
1.0
|
|
C
|
D:ALA217
|
3.4
|
32.7
|
1.0
|
|
N
|
D:LYS219
|
3.6
|
32.3
|
1.0
|
|
C3
|
D:1N1504
|
3.6
|
36.5
|
1.0
|
|
N
|
D:THR264
|
3.6
|
31.1
|
1.0
|
|
OG1
|
D:THR264
|
3.7
|
29.4
|
1.0
|
|
CB
|
D:ALA217
|
3.8
|
32.5
|
1.0
|
|
N
|
D:ILE218
|
3.8
|
32.6
|
1.0
|
|
C7
|
D:1N1504
|
3.8
|
32.6
|
0.5
|
|
C5
|
D:1N1504
|
3.9
|
32.9
|
0.5
|
|
CA
|
D:ILE218
|
3.9
|
32.5
|
1.0
|
|
C7
|
D:1N1504
|
3.9
|
32.9
|
0.5
|
|
C
|
D:ILE218
|
4.0
|
32.3
|
1.0
|
|
C9
|
D:1N1504
|
4.0
|
33.1
|
0.5
|
|
O
|
D:1N1504
|
4.0
|
35.7
|
1.0
|
|
CG
|
D:LYS219
|
4.0
|
31.3
|
1.0
|
|
CA
|
D:ILE263
|
4.0
|
31.6
|
1.0
|
|
C
|
D:ILE262
|
4.1
|
32.1
|
1.0
|
|
CG2
|
D:THR264
|
4.1
|
29.8
|
1.0
|
|
C
|
D:ILE263
|
4.2
|
31.4
|
1.0
|
|
CA
|
D:ALA217
|
4.2
|
32.8
|
1.0
|
|
CB
|
D:LYS219
|
4.3
|
31.8
|
1.0
|
|
CB
|
D:THR264
|
4.3
|
30.7
|
1.0
|
|
C6
|
D:1N1504
|
4.3
|
32.4
|
0.5
|
|
N
|
D:ILE263
|
4.4
|
31.7
|
1.0
|
|
C2
|
D:1N1504
|
4.4
|
36.0
|
1.0
|
|
C8
|
D:1N1504
|
4.4
|
32.7
|
0.5
|
|
CA
|
D:LYS219
|
4.5
|
32.0
|
1.0
|
|
CA
|
D:THR264
|
4.6
|
30.7
|
1.0
|
|
O
|
D:ILE218
|
4.8
|
31.8
|
1.0
|
|
CD
|
D:LYS219
|
4.8
|
30.8
|
1.0
|
|
NZ
|
D:LYS219
|
4.8
|
32.6
|
1.0
|
|
CG1
|
D:VAL205
|
4.9
|
37.8
|
1.0
|
|
C1
|
D:1N1504
|
4.9
|
36.4
|
1.0
|
|
N
|
D:ALA217
|
5.0
|
33.1
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 5h2u
Go back to
Chlorine Binding Sites List in 5h2u
Chlorine binding site 8 out
of 8 in the Crystal Structure of PTK6 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 8 of Crystal Structure of PTK6 Kinase Domain Complexed with Dasatinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl504
b:32.7
occ:0.50
|
CL
|
D:1N1504
|
0.0
|
32.7
|
0.5
|
|
C10
|
D:1N1504
|
0.2
|
32.9
|
0.5
|
|
C9
|
D:1N1504
|
1.6
|
33.1
|
0.5
|
|
C5
|
D:1N1504
|
1.7
|
32.9
|
0.5
|
|
C4
|
D:1N1504
|
2.6
|
33.6
|
0.5
|
|
C8
|
D:1N1504
|
2.6
|
32.7
|
0.5
|
|
C4
|
D:1N1504
|
2.7
|
33.4
|
0.5
|
|
C6
|
D:1N1504
|
2.7
|
32.4
|
0.5
|
|
N2
|
D:1N1504
|
2.9
|
34.4
|
1.0
|
|
C3
|
D:1N1504
|
3.4
|
36.5
|
1.0
|
|
N
|
D:ASP330
|
3.4
|
30.3
|
1.0
|
|
O
|
D:HOH670
|
3.5
|
37.2
|
1.0
|
|
O
|
D:1N1504
|
3.6
|
35.7
|
1.0
|
|
CA
|
D:GLY329
|
3.7
|
29.6
|
1.0
|
|
OD1
|
D:ASP330
|
3.8
|
35.1
|
1.0
|
|
C5
|
D:1N1504
|
3.9
|
33.0
|
0.5
|
|
CD2
|
D:LEU248
|
3.9
|
31.9
|
1.0
|
|
C7
|
D:1N1504
|
3.9
|
32.9
|
0.5
|
|
C
|
D:GLY329
|
3.9
|
29.8
|
1.0
|
|
C9
|
D:1N1504
|
4.0
|
32.6
|
0.5
|
|
NZ
|
D:LYS219
|
4.0
|
32.6
|
1.0
|
|
C7
|
D:1N1504
|
4.0
|
32.6
|
0.5
|
|
CD2
|
D:LEU319
|
4.0
|
26.1
|
1.0
|
|
O
|
D:HOH624
|
4.2
|
42.6
|
1.0
|
|
CA
|
D:ASP330
|
4.2
|
30.8
|
1.0
|
|
C2
|
D:1N1504
|
4.3
|
36.0
|
1.0
|
|
C6
|
D:1N1504
|
4.4
|
32.4
|
0.5
|
|
C8
|
D:1N1504
|
4.5
|
32.1
|
0.5
|
|
CB
|
D:ASP330
|
4.5
|
31.1
|
1.0
|
|
CG
|
D:ASP330
|
4.6
|
33.9
|
1.0
|
|
CG
|
D:LEU248
|
4.6
|
31.5
|
1.0
|
|
CB
|
D:LEU248
|
4.8
|
30.8
|
1.0
|
|
C1
|
D:1N1504
|
4.8
|
36.4
|
1.0
|
|
CG2
|
D:THR264
|
4.8
|
29.8
|
1.0
|
|
O
|
D:GLY329
|
5.0
|
29.3
|
1.0
|
|
CG
|
D:LEU319
|
5.0
|
28.2
|
1.0
|
|
Reference:
M.K.Thakur,
S.Birudukota,
S.Swaminathan,
S.K.Battula,
S.Vadivelu,
R.Tyagi,
R.Gosu.
Co-Crystal Structures of PTK6: with Dasatinib at 2.24 Angstrom , with Novel Imidazo[1,2-A]Pyrazin-8-Amine Derivative Inhibitor at 1.70 Angstrom Resolution Biochem. Biophys. Res. V. 482 1289 2017COMMUN..
ISSN: ESSN 1090-2104
PubMed: 27993680
DOI: 10.1016/J.BBRC.2016.12.030
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