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

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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 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

Go back to 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

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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 Nov 5 13:11:05 2021

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