Fluorine in PDB 1s9i: X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp
Enzymatic activity of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp
All present enzymatic activity of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp:
2.7.1.37;
Protein crystallography data
The structure of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp, PDB code: 1s9i
was solved by
J.F.Ohren,
H.Chen,
A.Pavlovsky,
C.Whitehead,
C.Yan,
P.Mcconnell,
A.Delaney,
D.T.Dudley,
J.Sebolt-Leopold,
C.A.Hasemann,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
14.40 /
3.20
|
Space group
|
P 61 2 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
161.888,
161.888,
122.986,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
29 /
36.4
|
Other elements in 1s9i:
The structure of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp
(pdb code 1s9i). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp, PDB code: 1s9i:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 1s9i
Go back to
Fluorine Binding Sites List in 1s9i
Fluorine binding site 1 out
of 6 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:32.9
occ:1.00
|
F20
|
A:5EA1001
|
0.0
|
32.9
|
1.0
|
C15
|
A:5EA1001
|
1.3
|
33.0
|
1.0
|
C19
|
A:5EA1001
|
2.4
|
33.9
|
1.0
|
C10
|
A:5EA1001
|
2.5
|
32.5
|
1.0
|
N5
|
A:5EA1001
|
2.8
|
31.1
|
1.0
|
OD1
|
A:ASP212
|
3.2
|
33.5
|
1.0
|
CE
|
A:MET147
|
3.5
|
40.4
|
1.0
|
C23
|
A:5EA1001
|
3.6
|
34.8
|
1.0
|
C16
|
A:5EA1001
|
3.7
|
33.0
|
1.0
|
CD
|
A:LYS101
|
3.7
|
47.4
|
1.0
|
CG2
|
A:ILE145
|
3.7
|
43.7
|
1.0
|
CD1
|
A:ILE145
|
3.8
|
43.6
|
1.0
|
N8
|
A:5EA1001
|
4.1
|
30.0
|
1.0
|
CE
|
A:LYS101
|
4.1
|
47.2
|
1.0
|
CB
|
A:ILE145
|
4.1
|
43.9
|
1.0
|
C2
|
A:5EA1001
|
4.1
|
29.9
|
1.0
|
C21
|
A:5EA1001
|
4.1
|
34.1
|
1.0
|
SD
|
A:MET147
|
4.3
|
41.7
|
1.0
|
CG
|
A:ASP212
|
4.5
|
33.6
|
1.0
|
CB
|
A:LYS101
|
4.5
|
48.8
|
1.0
|
CG1
|
A:ILE145
|
4.6
|
44.0
|
1.0
|
N
|
A:ASP212
|
4.6
|
32.9
|
1.0
|
CA
|
A:ASP212
|
4.7
|
33.3
|
1.0
|
CG
|
A:LYS101
|
4.7
|
48.3
|
1.0
|
N14
|
A:5EA1001
|
4.9
|
30.2
|
1.0
|
C3
|
A:5EA1001
|
5.0
|
30.1
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 1s9i
Go back to
Fluorine Binding Sites List in 1s9i
Fluorine binding site 2 out
of 6 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:29.9
occ:1.00
|
F1
|
A:5EA1001
|
0.0
|
29.9
|
1.0
|
C6
|
A:5EA1001
|
1.3
|
29.5
|
1.0
|
C11
|
A:5EA1001
|
2.4
|
29.1
|
1.0
|
C2
|
A:5EA1001
|
2.5
|
29.9
|
1.0
|
C16
|
A:5EA1001
|
2.8
|
33.0
|
1.0
|
F17
|
A:5EA1001
|
2.8
|
28.8
|
1.0
|
CG2
|
A:VAL215
|
2.9
|
38.0
|
1.0
|
N5
|
A:5EA1001
|
2.9
|
31.1
|
1.0
|
C10
|
A:5EA1001
|
3.0
|
32.5
|
1.0
|
CD2
|
A:LEU119
|
3.3
|
42.5
|
1.0
|
O
|
A:PHE213
|
3.5
|
35.2
|
1.0
|
C9
|
A:5EA1001
|
3.7
|
29.2
|
1.0
|
C1
|
A:5EA1001
|
3.8
|
29.7
|
1.0
|
C21
|
A:5EA1001
|
3.8
|
34.1
|
1.0
|
CB
|
A:VAL215
|
4.0
|
38.0
|
1.0
|
CD1
|
A:ILE145
|
4.0
|
43.6
|
1.0
|
N
|
A:VAL215
|
4.1
|
37.3
|
1.0
|
CD1
|
A:LEU122
|
4.2
|
37.5
|
1.0
|
C4
|
A:5EA1001
|
4.2
|
29.4
|
1.0
|
C15
|
A:5EA1001
|
4.2
|
33.0
|
1.0
|
CD1
|
A:LEU219
|
4.3
|
44.2
|
1.0
|
CA
|
A:VAL215
|
4.6
|
38.1
|
1.0
|
N
|
A:SER216
|
4.7
|
39.4
|
1.0
|
C
|
A:PHE213
|
4.7
|
35.0
|
1.0
|
CG
|
A:LEU119
|
4.8
|
42.9
|
1.0
|
C23
|
A:5EA1001
|
4.8
|
34.8
|
1.0
|
C19
|
A:5EA1001
|
5.0
|
33.9
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 1s9i
Go back to
Fluorine Binding Sites List in 1s9i
Fluorine binding site 3 out
of 6 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:28.8
occ:1.00
|
F17
|
A:5EA1001
|
0.0
|
28.8
|
1.0
|
C11
|
A:5EA1001
|
1.3
|
29.1
|
1.0
|
C9
|
A:5EA1001
|
2.4
|
29.2
|
1.0
|
C6
|
A:5EA1001
|
2.5
|
29.5
|
1.0
|
N
|
A:SER216
|
2.6
|
39.4
|
1.0
|
F1
|
A:5EA1001
|
2.8
|
29.9
|
1.0
|
N
|
A:VAL215
|
2.9
|
37.3
|
1.0
|
O
|
A:SER216
|
3.3
|
40.8
|
1.0
|
CA
|
A:SER216
|
3.4
|
40.0
|
1.0
|
C
|
A:GLY214
|
3.5
|
36.7
|
1.0
|
CB
|
A:SER216
|
3.5
|
40.0
|
1.0
|
C
|
A:VAL215
|
3.5
|
38.6
|
1.0
|
CA
|
A:VAL215
|
3.6
|
38.1
|
1.0
|
CA
|
A:GLY214
|
3.6
|
36.2
|
1.0
|
C4
|
A:5EA1001
|
3.6
|
29.4
|
1.0
|
CG2
|
A:VAL215
|
3.7
|
38.0
|
1.0
|
C
|
A:SER216
|
3.8
|
40.7
|
1.0
|
C2
|
A:5EA1001
|
3.8
|
29.9
|
1.0
|
CB
|
A:VAL215
|
3.9
|
38.0
|
1.0
|
O
|
A:PHE213
|
4.0
|
35.2
|
1.0
|
CB
|
A:LEU219
|
4.0
|
44.7
|
1.0
|
CD1
|
A:LEU219
|
4.1
|
44.2
|
1.0
|
C1
|
A:5EA1001
|
4.2
|
29.7
|
1.0
|
CD2
|
A:LEU119
|
4.2
|
42.5
|
1.0
|
CD1
|
A:ILE220
|
4.4
|
46.0
|
1.0
|
O
|
A:GLY214
|
4.5
|
36.7
|
1.0
|
OG
|
A:SER216
|
4.5
|
40.0
|
1.0
|
N
|
A:GLY214
|
4.7
|
35.6
|
1.0
|
O
|
A:VAL215
|
4.7
|
38.8
|
1.0
|
CG
|
A:LEU219
|
4.7
|
44.3
|
1.0
|
C
|
A:PHE213
|
4.7
|
35.0
|
1.0
|
N5
|
A:5EA1001
|
4.9
|
31.1
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 1s9i
Go back to
Fluorine Binding Sites List in 1s9i
Fluorine binding site 4 out
of 6 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1002
b:38.9
occ:1.00
|
F20
|
B:5EA1002
|
0.0
|
38.9
|
1.0
|
C15
|
B:5EA1002
|
1.3
|
38.7
|
1.0
|
C19
|
B:5EA1002
|
2.4
|
40.4
|
1.0
|
C10
|
B:5EA1002
|
2.5
|
37.7
|
1.0
|
N5
|
B:5EA1002
|
2.8
|
35.6
|
1.0
|
OD1
|
B:ASP212
|
3.0
|
47.2
|
1.0
|
CD
|
B:LYS101
|
3.4
|
60.6
|
1.0
|
C23
|
B:5EA1002
|
3.6
|
41.5
|
1.0
|
C16
|
B:5EA1002
|
3.7
|
38.5
|
1.0
|
CG2
|
B:ILE145
|
3.8
|
53.9
|
1.0
|
CE
|
B:LYS101
|
3.8
|
60.2
|
1.0
|
NZ
|
B:LYS101
|
3.9
|
60.0
|
1.0
|
N8
|
B:5EA1002
|
4.0
|
33.8
|
1.0
|
CE
|
B:MET147
|
4.0
|
51.9
|
1.0
|
C21
|
B:5EA1002
|
4.1
|
40.2
|
1.0
|
C2
|
B:5EA1002
|
4.2
|
33.9
|
1.0
|
CG
|
B:ASP212
|
4.2
|
46.3
|
1.0
|
SD
|
B:MET147
|
4.3
|
52.0
|
1.0
|
CG
|
B:LYS101
|
4.3
|
60.6
|
1.0
|
CB
|
B:ILE145
|
4.4
|
54.1
|
1.0
|
CB
|
B:LYS101
|
4.4
|
60.5
|
1.0
|
CA
|
B:ASP212
|
4.7
|
45.8
|
1.0
|
N14
|
B:5EA1002
|
4.8
|
33.6
|
1.0
|
SG
|
B:CYS211
|
4.8
|
44.0
|
1.0
|
CD1
|
B:ILE145
|
4.8
|
54.2
|
1.0
|
C3
|
B:5EA1002
|
4.9
|
33.6
|
1.0
|
N
|
B:ASP212
|
4.9
|
45.1
|
1.0
|
CB
|
B:ASP212
|
4.9
|
45.9
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 1s9i
Go back to
Fluorine Binding Sites List in 1s9i
Fluorine binding site 5 out
of 6 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1002
b:33.1
occ:1.00
|
F1
|
B:5EA1002
|
0.0
|
33.1
|
1.0
|
C6
|
B:5EA1002
|
1.3
|
33.5
|
1.0
|
C11
|
B:5EA1002
|
2.5
|
33.3
|
1.0
|
C2
|
B:5EA1002
|
2.5
|
33.9
|
1.0
|
C16
|
B:5EA1002
|
2.6
|
38.5
|
1.0
|
F17
|
B:5EA1002
|
2.8
|
33.7
|
1.0
|
N5
|
B:5EA1002
|
2.9
|
35.6
|
1.0
|
C10
|
B:5EA1002
|
3.0
|
37.7
|
1.0
|
CD2
|
B:LEU119
|
3.2
|
54.6
|
1.0
|
CG2
|
B:VAL215
|
3.3
|
53.1
|
1.0
|
O
|
B:PHE213
|
3.4
|
48.2
|
1.0
|
CD1
|
B:LEU122
|
3.6
|
49.3
|
1.0
|
C21
|
B:5EA1002
|
3.7
|
40.2
|
1.0
|
C9
|
B:5EA1002
|
3.7
|
33.0
|
1.0
|
C1
|
B:5EA1002
|
3.8
|
33.4
|
1.0
|
C4
|
B:5EA1002
|
4.2
|
33.1
|
1.0
|
C15
|
B:5EA1002
|
4.3
|
38.7
|
1.0
|
CD1
|
B:LEU219
|
4.4
|
64.2
|
1.0
|
N
|
B:VAL215
|
4.4
|
52.1
|
1.0
|
C
|
B:PHE213
|
4.6
|
48.2
|
1.0
|
CG
|
B:LEU119
|
4.6
|
54.8
|
1.0
|
CG
|
B:LEU122
|
4.6
|
49.4
|
1.0
|
CB
|
B:VAL215
|
4.7
|
53.2
|
1.0
|
C23
|
B:5EA1002
|
4.7
|
41.5
|
1.0
|
N
|
B:SER216
|
5.0
|
55.0
|
1.0
|
CD2
|
B:LEU122
|
5.0
|
49.2
|
1.0
|
C19
|
B:5EA1002
|
5.0
|
40.4
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 1s9i
Go back to
Fluorine Binding Sites List in 1s9i
Fluorine binding site 6 out
of 6 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1002
b:33.7
occ:1.00
|
F17
|
B:5EA1002
|
0.0
|
33.7
|
1.0
|
C11
|
B:5EA1002
|
1.3
|
33.3
|
1.0
|
C9
|
B:5EA1002
|
2.4
|
33.0
|
1.0
|
C6
|
B:5EA1002
|
2.5
|
33.5
|
1.0
|
N
|
B:SER216
|
2.7
|
55.0
|
1.0
|
F1
|
B:5EA1002
|
2.8
|
33.1
|
1.0
|
N
|
B:VAL215
|
2.9
|
52.1
|
1.0
|
CB
|
B:SER216
|
3.3
|
55.9
|
1.0
|
CG2
|
B:VAL215
|
3.3
|
53.1
|
1.0
|
CA
|
B:SER216
|
3.4
|
56.0
|
1.0
|
C
|
B:GLY214
|
3.5
|
51.2
|
1.0
|
O
|
B:PHE213
|
3.5
|
48.2
|
1.0
|
CA
|
B:GLY214
|
3.5
|
50.4
|
1.0
|
C
|
B:VAL215
|
3.6
|
54.0
|
1.0
|
C4
|
B:5EA1002
|
3.7
|
33.1
|
1.0
|
CA
|
B:VAL215
|
3.7
|
53.2
|
1.0
|
O
|
B:SER216
|
3.7
|
57.0
|
1.0
|
C2
|
B:5EA1002
|
3.8
|
33.9
|
1.0
|
CD1
|
B:LEU219
|
3.8
|
64.2
|
1.0
|
C
|
B:SER216
|
4.0
|
56.8
|
1.0
|
CB
|
B:VAL215
|
4.1
|
53.2
|
1.0
|
C1
|
B:5EA1002
|
4.2
|
33.4
|
1.0
|
CB
|
B:LEU219
|
4.2
|
63.5
|
1.0
|
C
|
B:PHE213
|
4.3
|
48.2
|
1.0
|
OG
|
B:SER216
|
4.4
|
56.0
|
1.0
|
N
|
B:GLY214
|
4.4
|
49.2
|
1.0
|
CD2
|
B:LEU119
|
4.4
|
54.6
|
1.0
|
O
|
B:GLY214
|
4.5
|
51.2
|
1.0
|
CG
|
B:LEU219
|
4.7
|
63.8
|
1.0
|
O
|
B:VAL215
|
4.8
|
54.2
|
1.0
|
N5
|
B:5EA1002
|
5.0
|
35.6
|
1.0
|
|
Reference:
J.F.Ohren,
H.Chen,
A.Pavlovsky,
C.Whitehead,
E.Zhang,
P.Kuffa,
C.Yan,
P.Mcconnell,
C.Spessard,
C.Banotai,
W.T.Mueller,
A.Delaney,
C.Omer,
J.Sebolt-Leopold,
D.T.Dudley,
I.K.Leung,
C.Flamme,
J.Warmus,
M.Kaufman,
S.Barrett,
H.Tecle,
C.A.Hasemann.
Structures of Human Map Kinase Kinase 1 (MEK1) and MEK2 Describe Novel Noncompetitive Kinase Inhibition. Nat.Struct.Mol.Biol. V. 11 1192 2004.
ISSN: ISSN 1545-9993
PubMed: 15543157
DOI: 10.1038/NSMB859
Page generated: Wed Jul 31 12:50:13 2024
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