Fluorine in PDB 7bmk: Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs
Enzymatic activity of Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs
All present enzymatic activity of Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs:
2.7.11.1;
Protein crystallography data
The structure of Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs, PDB code: 7bmk
was solved by
H.C.Feldman,
R.Ghosh,
V.Auyeung,
J.L.Mueller,
V.N.Vidadala,
A.Olivier,
B.J.Backes,
J.Zikherman,
F.R.Papa,
D.J.Maly,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
91.59 /
1.85
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
164.903,
72.813,
119.239,
90,
129.82,
90
|
R / Rfree (%)
|
19.1 /
23.5
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs
(pdb code 7bmk). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs, PDB code: 7bmk:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7bmk
Go back to
Fluorine Binding Sites List in 7bmk
Fluorine binding site 1 out
of 6 in the Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:29.0
occ:1.00
|
F1
|
A:U4N1001
|
0.0
|
29.0
|
1.0
|
C2
|
A:U4N1001
|
1.4
|
32.2
|
1.0
|
F3
|
A:U4N1001
|
2.2
|
33.1
|
1.0
|
F4
|
A:U4N1001
|
2.2
|
30.3
|
1.0
|
C5
|
A:U4N1001
|
2.4
|
27.4
|
1.0
|
S6
|
A:U4N1001
|
3.2
|
27.3
|
1.0
|
O8
|
A:U4N1001
|
3.2
|
26.6
|
1.0
|
N9
|
A:U4N1001
|
3.2
|
26.2
|
1.0
|
O
|
A:HOH1146
|
3.3
|
39.5
|
1.0
|
C38
|
A:U4N1001
|
3.5
|
28.1
|
1.0
|
OE1
|
A:GLU612
|
3.7
|
54.3
|
1.0
|
CG2
|
A:ILE640
|
3.8
|
29.5
|
1.0
|
CD
|
A:GLU612
|
3.8
|
58.3
|
1.0
|
CD1
|
A:ILE640
|
3.8
|
37.2
|
1.0
|
CG
|
A:GLU612
|
4.0
|
53.2
|
1.0
|
CG2
|
A:VAL613
|
4.1
|
38.7
|
1.0
|
C10
|
A:U4N1001
|
4.2
|
27.7
|
1.0
|
C39
|
A:U4N1001
|
4.3
|
27.0
|
1.0
|
C37
|
A:U4N1001
|
4.4
|
32.5
|
1.0
|
OE2
|
A:GLU612
|
4.5
|
52.0
|
1.0
|
O7
|
A:U4N1001
|
4.5
|
27.6
|
1.0
|
CB
|
A:ILE640
|
4.6
|
29.4
|
1.0
|
CG1
|
A:ILE640
|
4.7
|
33.0
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 7bmk
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Fluorine Binding Sites List in 7bmk
Fluorine binding site 2 out
of 6 in the Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:33.1
occ:1.00
|
F3
|
A:U4N1001
|
0.0
|
33.1
|
1.0
|
C2
|
A:U4N1001
|
1.4
|
32.2
|
1.0
|
F1
|
A:U4N1001
|
2.2
|
29.0
|
1.0
|
F4
|
A:U4N1001
|
2.2
|
30.3
|
1.0
|
C5
|
A:U4N1001
|
2.4
|
27.4
|
1.0
|
CG2
|
A:ILE640
|
3.3
|
29.5
|
1.0
|
CD1
|
A:TYR628
|
3.6
|
38.6
|
1.0
|
CD2
|
A:LEU616
|
3.7
|
47.2
|
1.0
|
CG2
|
A:VAL613
|
3.7
|
38.7
|
1.0
|
S6
|
A:U4N1001
|
4.0
|
27.3
|
1.0
|
CG2
|
A:ILE642
|
4.1
|
30.7
|
1.0
|
CG
|
A:TYR628
|
4.2
|
38.1
|
1.0
|
CB
|
A:TYR628
|
4.2
|
39.9
|
1.0
|
CE1
|
A:TYR628
|
4.4
|
44.5
|
1.0
|
C38
|
A:U4N1001
|
4.4
|
28.1
|
1.0
|
O8
|
A:U4N1001
|
4.4
|
26.6
|
1.0
|
CB
|
A:ILE640
|
4.6
|
29.4
|
1.0
|
CA
|
A:VAL613
|
4.7
|
37.0
|
1.0
|
N9
|
A:U4N1001
|
4.7
|
26.2
|
1.0
|
CB
|
A:VAL613
|
4.7
|
42.6
|
1.0
|
CD1
|
A:ILE640
|
4.7
|
37.2
|
1.0
|
CG
|
A:LEU616
|
4.9
|
49.3
|
1.0
|
CB
|
A:LEU616
|
4.9
|
43.5
|
1.0
|
C37
|
A:U4N1001
|
4.9
|
32.5
|
1.0
|
O7
|
A:U4N1001
|
4.9
|
27.6
|
1.0
|
CA
|
A:TYR628
|
5.0
|
33.9
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 7bmk
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Fluorine Binding Sites List in 7bmk
Fluorine binding site 3 out
of 6 in the Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:30.3
occ:1.00
|
F4
|
A:U4N1001
|
0.0
|
30.3
|
1.0
|
C2
|
A:U4N1001
|
1.4
|
32.2
|
1.0
|
F1
|
A:U4N1001
|
2.2
|
29.0
|
1.0
|
F3
|
A:U4N1001
|
2.2
|
33.1
|
1.0
|
C5
|
A:U4N1001
|
2.5
|
27.4
|
1.0
|
O8
|
A:U4N1001
|
3.0
|
26.6
|
1.0
|
S6
|
A:U4N1001
|
3.4
|
27.3
|
1.0
|
CD2
|
A:LEU616
|
3.5
|
47.2
|
1.0
|
CG
|
A:GLU612
|
3.6
|
53.2
|
1.0
|
O
|
A:GLU612
|
3.8
|
34.9
|
1.0
|
C
|
A:GLU612
|
3.9
|
38.9
|
1.0
|
N
|
A:VAL613
|
3.9
|
39.7
|
1.0
|
CB
|
A:LEU616
|
4.0
|
43.5
|
1.0
|
CA
|
A:VAL613
|
4.0
|
37.0
|
1.0
|
CG2
|
A:VAL613
|
4.0
|
38.7
|
1.0
|
CD
|
A:GLU612
|
4.1
|
58.3
|
1.0
|
CB
|
A:GLU612
|
4.2
|
45.9
|
1.0
|
N9
|
A:U4N1001
|
4.3
|
26.2
|
1.0
|
CG
|
A:LEU616
|
4.4
|
49.3
|
1.0
|
O7
|
A:U4N1001
|
4.4
|
27.6
|
1.0
|
OE2
|
A:GLU612
|
4.4
|
52.0
|
1.0
|
CB
|
A:PHE712
|
4.5
|
25.4
|
1.0
|
OE1
|
A:GLU612
|
4.6
|
54.3
|
1.0
|
CA
|
A:GLU612
|
4.7
|
44.6
|
1.0
|
CB
|
A:VAL613
|
4.7
|
42.6
|
1.0
|
O
|
A:HOH1146
|
4.9
|
39.5
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 7bmk
Go back to
Fluorine Binding Sites List in 7bmk
Fluorine binding site 4 out
of 6 in the Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1001
b:35.2
occ:1.00
|
F1
|
B:U4N1001
|
0.0
|
35.2
|
1.0
|
C2
|
B:U4N1001
|
1.4
|
32.6
|
1.0
|
F4
|
B:U4N1001
|
2.2
|
35.2
|
1.0
|
F3
|
B:U4N1001
|
2.2
|
36.2
|
1.0
|
C5
|
B:U4N1001
|
2.4
|
35.1
|
1.0
|
S6
|
B:U4N1001
|
3.1
|
34.2
|
1.0
|
N9
|
B:U4N1001
|
3.1
|
31.7
|
1.0
|
O8
|
B:U4N1001
|
3.2
|
32.1
|
1.0
|
O
|
B:HOH1116
|
3.2
|
48.5
|
1.0
|
C38
|
B:U4N1001
|
3.5
|
33.4
|
1.0
|
OE2
|
B:GLU612
|
3.6
|
49.6
|
1.0
|
CD1
|
B:ILE640
|
3.6
|
37.0
|
1.0
|
CG2
|
B:ILE640
|
3.7
|
33.0
|
1.0
|
CD
|
B:GLU612
|
3.7
|
47.5
|
1.0
|
CG
|
B:GLU612
|
3.9
|
43.7
|
1.0
|
C10
|
B:U4N1001
|
4.1
|
32.8
|
1.0
|
OE1
|
B:GLU612
|
4.2
|
52.5
|
1.0
|
CG2
|
B:VAL613
|
4.2
|
43.7
|
1.0
|
C39
|
B:U4N1001
|
4.3
|
27.4
|
1.0
|
C37
|
B:U4N1001
|
4.4
|
30.6
|
1.0
|
O7
|
B:U4N1001
|
4.4
|
35.7
|
1.0
|
CB
|
B:ILE640
|
4.4
|
33.1
|
1.0
|
CG1
|
B:ILE640
|
4.6
|
35.5
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7bmk
Go back to
Fluorine Binding Sites List in 7bmk
Fluorine binding site 5 out
of 6 in the Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1001
b:36.2
occ:1.00
|
F3
|
B:U4N1001
|
0.0
|
36.2
|
1.0
|
C2
|
B:U4N1001
|
1.4
|
32.6
|
1.0
|
F1
|
B:U4N1001
|
2.2
|
35.2
|
1.0
|
F4
|
B:U4N1001
|
2.3
|
35.2
|
1.0
|
C5
|
B:U4N1001
|
2.3
|
35.1
|
1.0
|
CG2
|
B:ILE640
|
3.2
|
33.0
|
1.0
|
CD2
|
B:LEU616
|
3.7
|
59.5
|
1.0
|
CG2
|
B:VAL613
|
3.7
|
43.7
|
1.0
|
CD1
|
B:TYR628
|
3.8
|
48.2
|
1.0
|
S6
|
B:U4N1001
|
4.0
|
34.2
|
1.0
|
CG2
|
B:ILE642
|
4.2
|
34.9
|
1.0
|
CB
|
B:TYR628
|
4.3
|
46.4
|
1.0
|
CG
|
B:TYR628
|
4.3
|
44.6
|
1.0
|
O8
|
B:U4N1001
|
4.4
|
32.1
|
1.0
|
C38
|
B:U4N1001
|
4.4
|
33.4
|
1.0
|
CD1
|
B:ILE640
|
4.6
|
37.0
|
1.0
|
CB
|
B:ILE640
|
4.6
|
33.1
|
1.0
|
CE1
|
B:TYR628
|
4.6
|
47.5
|
1.0
|
CA
|
B:VAL613
|
4.6
|
38.6
|
1.0
|
N9
|
B:U4N1001
|
4.7
|
31.7
|
1.0
|
CB
|
B:VAL613
|
4.7
|
40.4
|
1.0
|
CG
|
B:LEU616
|
4.9
|
63.2
|
1.0
|
O7
|
B:U4N1001
|
4.9
|
35.7
|
1.0
|
CB
|
B:LEU616
|
4.9
|
56.6
|
1.0
|
CG1
|
B:ILE640
|
5.0
|
35.5
|
1.0
|
C37
|
B:U4N1001
|
5.0
|
30.6
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 7bmk
Go back to
Fluorine Binding Sites List in 7bmk
Fluorine binding site 6 out
of 6 in the Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Atp-Competitive Partial Antagonists-'Pair'S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1001
b:35.2
occ:1.00
|
F4
|
B:U4N1001
|
0.0
|
35.2
|
1.0
|
C2
|
B:U4N1001
|
1.4
|
32.6
|
1.0
|
F1
|
B:U4N1001
|
2.2
|
35.2
|
1.0
|
F3
|
B:U4N1001
|
2.3
|
36.2
|
1.0
|
C5
|
B:U4N1001
|
2.4
|
35.1
|
1.0
|
O8
|
B:U4N1001
|
2.8
|
32.1
|
1.0
|
S6
|
B:U4N1001
|
3.2
|
34.2
|
1.0
|
CG
|
B:GLU612
|
3.5
|
43.7
|
1.0
|
CD2
|
B:LEU616
|
3.6
|
59.5
|
1.0
|
CD
|
B:GLU612
|
3.9
|
47.5
|
1.0
|
C
|
B:GLU612
|
3.9
|
38.9
|
1.0
|
O
|
B:GLU612
|
3.9
|
36.8
|
1.0
|
N
|
B:VAL613
|
4.0
|
37.3
|
1.0
|
CB
|
B:GLU612
|
4.0
|
40.7
|
1.0
|
CG2
|
B:VAL613
|
4.1
|
43.7
|
1.0
|
CA
|
B:VAL613
|
4.2
|
38.6
|
1.0
|
N9
|
B:U4N1001
|
4.2
|
31.7
|
1.0
|
OE1
|
B:GLU612
|
4.2
|
52.5
|
1.0
|
CB
|
B:LEU616
|
4.2
|
56.6
|
1.0
|
CB
|
B:PHE712
|
4.2
|
38.1
|
1.0
|
O7
|
B:U4N1001
|
4.3
|
35.7
|
1.0
|
OE2
|
B:GLU612
|
4.4
|
49.6
|
1.0
|
CG
|
B:LEU616
|
4.6
|
63.2
|
1.0
|
CA
|
B:GLU612
|
4.6
|
39.7
|
1.0
|
CB
|
B:VAL613
|
4.8
|
40.4
|
1.0
|
O
|
B:HOH1116
|
4.9
|
48.5
|
1.0
|
CG
|
B:PHE712
|
4.9
|
37.6
|
1.0
|
N
|
B:PHE712
|
4.9
|
28.1
|
1.0
|
|
Reference:
H.C.Feldman,
R.Ghosh,
V.Auyeung,
J.L.Mueller,
V.N.Vidadala,
A.Olivier,
B.J.Backes,
J.Zikherman,
F.R.Papa,
D.J.Maly.
Atp-Competitive Partial Antagonists-'Pair' S-Rheostatically Modulate IRE1ALPHA'S Kinase Helix-Alphac to Segregate Its Rnase-Mediated Biological Outputs To Be Published.
Page generated: Fri Aug 2 06:02:01 2024
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