Chlorine in PDB 3bpr: Crystal Structure of Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52
Enzymatic activity of Crystal Structure of Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52
All present enzymatic activity of Crystal Structure of Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52:
2.7.10.1;
Protein crystallography data
The structure of Crystal Structure of Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52, PDB code: 3bpr
was solved by
J.R.Walker,
X.Huang,
P.J.Finerty Jr,
J.Weigelt,
C.H.Arrowsmith,
A.M.Edwards,
A.Bochkarev,
S.Dhe-Paganon,
Structural Genomics Consortium(Sgc),
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
47.30 /
2.80
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
70.001,
91.702,
120.745,
90.00,
94.06,
90.00
|
R / Rfree (%)
|
27.4 /
30.1
|
Other elements in 3bpr:
The structure of Crystal Structure of Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52 also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52
(pdb code 3bpr). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the
Crystal Structure of Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52, PDB code: 3bpr:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
Chlorine binding site 1 out
of 6 in 3bpr
Go back to
Chlorine Binding Sites List in 3bpr
Chlorine binding site 1 out
of 6 in the Crystal Structure of Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52
 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 Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl133
b:43.1
occ:1.00
|
N
|
C:LYS820
|
3.3
|
45.3
|
1.0
|
CD
|
C:PRO802
|
3.6
|
45.7
|
1.0
|
CD2
|
C:LEU819
|
3.7
|
42.8
|
1.0
|
CA
|
C:LEU819
|
3.7
|
44.4
|
1.0
|
CA
|
C:TYR801
|
3.8
|
46.8
|
1.0
|
CG
|
C:LYS820
|
3.9
|
49.3
|
1.0
|
C
|
C:LEU819
|
4.0
|
44.8
|
1.0
|
N
|
C:TYR801
|
4.0
|
46.0
|
1.0
|
CB
|
C:LYS820
|
4.0
|
48.4
|
1.0
|
CD
|
C:LYS820
|
4.2
|
51.8
|
1.0
|
CA
|
C:LYS820
|
4.3
|
47.1
|
1.0
|
CG
|
C:PRO802
|
4.3
|
47.1
|
1.0
|
N
|
C:PRO802
|
4.3
|
47.0
|
1.0
|
CZ2
|
C:TRP791
|
4.3
|
44.1
|
1.0
|
CB
|
C:LEU819
|
4.3
|
42.2
|
1.0
|
O
|
C:ARG818
|
4.4
|
48.8
|
1.0
|
CD2
|
C:TYR801
|
4.5
|
46.8
|
1.0
|
C
|
C:TYR801
|
4.5
|
48.2
|
1.0
|
CG
|
C:LEU819
|
4.6
|
42.2
|
1.0
|
CB
|
C:TYR801
|
4.7
|
46.6
|
1.0
|
N
|
C:LEU819
|
4.8
|
45.8
|
1.0
|
CE
|
C:LYS820
|
4.9
|
53.6
|
1.0
|
CG
|
C:TYR801
|
4.9
|
46.5
|
1.0
|
CE2
|
C:TRP791
|
5.0
|
43.0
|
1.0
|
OH
|
C:TYR812
|
5.0
|
50.4
|
1.0
|
CH2
|
C:TRP791
|
5.0
|
44.1
|
1.0
|
|
Chlorine binding site 2 out
of 6 in 3bpr
Go back to
Chlorine Binding Sites List in 3bpr
Chlorine binding site 2 out
of 6 in the Crystal Structure of Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52
 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 Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl134
b:32.3
occ:1.00
|
N
|
D:LYS820
|
3.0
|
42.4
|
1.0
|
CG
|
D:LYS820
|
3.7
|
46.3
|
1.0
|
CB
|
D:LYS820
|
3.7
|
45.6
|
1.0
|
CA
|
D:LEU819
|
3.7
|
41.2
|
1.0
|
CD
|
D:PRO802
|
3.7
|
42.9
|
1.0
|
CD2
|
D:LEU819
|
3.8
|
39.9
|
1.0
|
C
|
D:LEU819
|
3.9
|
41.8
|
1.0
|
CD
|
D:LYS820
|
3.9
|
48.6
|
1.0
|
CA
|
D:LYS820
|
4.0
|
44.3
|
1.0
|
CA
|
D:TYR801
|
4.1
|
43.6
|
1.0
|
CZ2
|
D:TRP791
|
4.2
|
41.5
|
1.0
|
N
|
D:TYR801
|
4.3
|
43.0
|
1.0
|
CB
|
D:LEU819
|
4.3
|
39.3
|
1.0
|
CG
|
D:PRO802
|
4.4
|
44.3
|
1.0
|
O
|
D:ARG818
|
4.4
|
45.5
|
1.0
|
N
|
D:PRO802
|
4.6
|
44.0
|
1.0
|
CG
|
D:LEU819
|
4.7
|
39.0
|
1.0
|
O
|
D:LYS820
|
4.7
|
42.9
|
1.0
|
CE
|
D:LYS820
|
4.8
|
50.5
|
1.0
|
CE2
|
D:TRP791
|
4.8
|
40.5
|
1.0
|
CD2
|
D:TYR801
|
4.8
|
43.4
|
1.0
|
N
|
D:LEU819
|
4.8
|
42.2
|
1.0
|
C
|
D:LYS820
|
4.8
|
44.4
|
1.0
|
C
|
D:TYR801
|
4.9
|
45.3
|
1.0
|
NE1
|
D:TRP791
|
4.9
|
40.8
|
1.0
|
CH2
|
D:TRP791
|
4.9
|
41.5
|
1.0
|
|
Chlorine binding site 3 out
of 6 in 3bpr
Go back to
Chlorine Binding Sites List in 3bpr
Chlorine binding site 3 out
of 6 in the Crystal Structure of Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52
 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 Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl900
b:57.6
occ:1.00
|
CL
|
A:OLP900
|
0.0
|
57.6
|
1.0
|
CAQ
|
A:OLP900
|
1.7
|
49.6
|
1.0
|
CAH
|
A:OLP900
|
2.7
|
47.9
|
1.0
|
CAF
|
A:OLP900
|
2.7
|
49.5
|
1.0
|
CAR
|
A:OLP900
|
4.0
|
49.7
|
1.0
|
CAE
|
A:OLP900
|
4.0
|
48.8
|
1.0
|
CB
|
A:LEU593
|
4.2
|
57.0
|
1.0
|
O
|
A:LEU593
|
4.4
|
64.5
|
1.0
|
CAG
|
A:OLP900
|
4.5
|
49.6
|
1.0
|
CAK
|
A:OLP900
|
4.5
|
50.2
|
1.0
|
CD2
|
A:LEU593
|
4.5
|
55.7
|
1.0
|
CG
|
A:LEU593
|
4.7
|
56.5
|
1.0
|
CA
|
A:LEU593
|
4.8
|
60.5
|
1.0
|
CAJ
|
A:OLP900
|
4.8
|
54.0
|
1.0
|
N1
|
A:OLP900
|
4.8
|
50.9
|
1.0
|
CD1
|
A:LEU593
|
4.9
|
54.4
|
1.0
|
|
Chlorine binding site 4 out
of 6 in 3bpr
Go back to
Chlorine Binding Sites List in 3bpr
Chlorine binding site 4 out
of 6 in the Crystal Structure of Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52
 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 Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl900
b:59.2
occ:1.00
|
CL
|
B:OLP900
|
0.0
|
59.2
|
1.0
|
CAQ
|
B:OLP900
|
1.7
|
56.1
|
1.0
|
CAH
|
B:OLP900
|
2.7
|
54.0
|
1.0
|
CAF
|
B:OLP900
|
2.7
|
53.4
|
1.0
|
CAR
|
B:OLP900
|
4.0
|
57.1
|
1.0
|
CAE
|
B:OLP900
|
4.0
|
49.9
|
1.0
|
O
|
B:LEU593
|
4.0
|
65.3
|
1.0
|
CB
|
B:LEU593
|
4.1
|
58.7
|
1.0
|
CAG
|
B:OLP900
|
4.5
|
52.1
|
1.0
|
CA
|
B:LEU593
|
4.5
|
63.0
|
1.0
|
CD2
|
B:LEU593
|
4.6
|
59.9
|
1.0
|
C
|
B:LEU593
|
4.8
|
65.2
|
1.0
|
CG
|
B:LEU593
|
4.8
|
58.9
|
1.0
|
CAK
|
B:OLP900
|
4.9
|
56.0
|
1.0
|
O
|
B:HOH39
|
4.9
|
38.5
|
1.0
|
N1
|
B:OLP900
|
5.0
|
57.7
|
1.0
|
|
Chlorine binding site 5 out
of 6 in 3bpr
Go back to
Chlorine Binding Sites List in 3bpr
Chlorine binding site 5 out
of 6 in the Crystal Structure of Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52
 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 Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl900
b:56.1
occ:1.00
|
CL
|
C:OLP900
|
0.0
|
56.1
|
1.0
|
CAQ
|
C:OLP900
|
1.7
|
53.5
|
1.0
|
CAF
|
C:OLP900
|
2.7
|
49.6
|
1.0
|
CAH
|
C:OLP900
|
2.7
|
52.7
|
1.0
|
O
|
C:LEU593
|
3.9
|
57.8
|
1.0
|
CAE
|
C:OLP900
|
4.0
|
49.9
|
1.0
|
CAR
|
C:OLP900
|
4.0
|
52.5
|
1.0
|
CB
|
C:LEU593
|
4.1
|
51.6
|
1.0
|
CA
|
C:LEU593
|
4.5
|
55.4
|
1.0
|
CAG
|
C:OLP900
|
4.5
|
47.5
|
1.0
|
CD2
|
C:LEU593
|
4.6
|
51.9
|
1.0
|
C
|
C:LEU593
|
4.7
|
57.8
|
1.0
|
CG
|
C:LEU593
|
4.8
|
51.8
|
1.0
|
N1
|
C:OLP900
|
4.9
|
52.1
|
1.0
|
CAK
|
C:OLP900
|
5.0
|
55.9
|
1.0
|
OAC
|
C:OLP900
|
5.0
|
59.1
|
1.0
|
|
Chlorine binding site 6 out
of 6 in 3bpr
Go back to
Chlorine Binding Sites List in 3bpr
Chlorine binding site 6 out
of 6 in the Crystal Structure of Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52
 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 Catalytic Domain of the Proto-Oncogene Tyrosine- Protein Kinase Mer in Complex with Inhibitor C52 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl900
b:51.3
occ:1.00
|
CL
|
D:OLP900
|
0.0
|
51.3
|
1.0
|
CAQ
|
D:OLP900
|
1.7
|
44.5
|
1.0
|
CAH
|
D:OLP900
|
2.6
|
44.1
|
1.0
|
CAF
|
D:OLP900
|
2.6
|
48.8
|
1.0
|
CAR
|
D:OLP900
|
3.9
|
50.2
|
1.0
|
CAE
|
D:OLP900
|
3.9
|
49.2
|
1.0
|
CB
|
D:LEU593
|
4.2
|
58.0
|
1.0
|
O
|
D:LEU593
|
4.3
|
65.0
|
1.0
|
CAG
|
D:OLP900
|
4.4
|
50.1
|
1.0
|
OAC
|
D:OLP900
|
4.6
|
62.3
|
1.0
|
CD2
|
D:LEU593
|
4.6
|
58.6
|
1.0
|
CAK
|
D:OLP900
|
4.7
|
59.0
|
1.0
|
N1
|
D:OLP900
|
4.8
|
56.2
|
1.0
|
CA
|
D:LEU593
|
4.8
|
62.1
|
1.0
|
CG
|
D:LEU593
|
4.8
|
58.2
|
1.0
|
CD1
|
D:LEU593
|
5.0
|
55.4
|
1.0
|
|
Reference:
X.Huang,
P.Finerty,
J.R.Walker,
C.Butler-Cole,
M.Vedadi,
M.Schapira,
S.A.Parker,
B.E.Turk,
D.A.Thompson,
S.Dhe-Paganon.
Structural Insights Into the Inhibited States of the Mer Receptor Tyrosine Kinase. J.Struct.Biol. V. 165 88 2009.
ISSN: ISSN 1047-8477
PubMed: 19028587
DOI: 10.1016/J.JSB.2008.10.003
Page generated: Sat Jul 20 16:38:55 2024
|