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Fluorine in PDB 5owc: Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors

Enzymatic activity of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors

All present enzymatic activity of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors:
3.1.1.4;

Protein crystallography data

The structure of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors, PDB code: 5owc was solved by J.S.Sandmark, R.G.Roth, L.Knerr, C.Bodin, D.Pettersen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 27.850, 86.510, 103.440, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 22.1

Other elements in 5owc:

The structure of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors also contains other interesting chemical elements:

Calcium (Ca) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors (pdb code 5owc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors, PDB code: 5owc:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5owc

Go back to Fluorine Binding Sites List in 5owc
Fluorine binding site 1 out of 6 in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:37.5
occ:1.00
 F16 A:AYZ202 0.0 37.5 1.0
C15 A:AYZ202 1.4 34.4 1.0
O14 A:AYZ202 2.2 31.4 1.0
F18 A:AYZ202 2.3 36.5 1.0
F17 A:AYZ202 2.3 34.8 1.0
C3 A:AYZ202 2.7 27.9 1.0
CG A:MET21 2.8 33.7 0.5
C4 A:AYZ202 3.0 26.2 1.0
O A:PRO17 3.3 23.3 1.0
C2 A:AYZ202 3.8 25.9 1.0
CA A:MET21 3.8 28.5 0.5
CA A:MET21 3.8 28.8 0.5
CB A:MET21 3.8 30.9 0.5
CE A:MET21 3.9 38.2 0.5
CB A:MET21 3.9 31.3 0.5
C A:PRO17 3.9 24.5 1.0
N A:MET21 4.0 26.5 0.5
N A:MET21 4.0 26.2 0.5
SD A:MET21 4.1 38.7 0.5
C6 A:AYZ202 4.2 24.8 1.0
N A:ILE18 4.4 25.4 1.0
CA A:ILE18 4.4 28.7 1.0
C A:TYR20 4.4 25.1 1.0
CG A:MET21 4.5 33.0 0.5
CE A:MET21 4.7 37.7 0.5
CD1 A:ILE18 4.7 36.6 1.0
O A:TYR20 4.8 24.5 1.0
C1 A:AYZ202 4.8 24.5 1.0
CB A:PRO17 4.8 24.3 1.0
C19 A:AYZ202 4.9 26.6 1.0
C5 A:AYZ202 4.9 23.9 1.0
CA A:PRO17 5.0 24.0 1.0
C A:ILE18 5.0 26.4 1.0

Fluorine binding site 2 out of 6 in 5owc

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Fluorine binding site 2 out of 6 in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:34.8
occ:1.00
 F17 A:AYZ202 0.0 34.8 1.0
C15 A:AYZ202 1.4 34.4 1.0
O14 A:AYZ202 2.3 31.4 1.0
F18 A:AYZ202 2.3 36.5 1.0
F16 A:AYZ202 2.3 37.5 1.0
C4 A:AYZ202 2.9 26.2 1.0
C3 A:AYZ202 2.9 27.9 1.0
CD1 A:ILE2 3.6 22.8 0.5
CG1 A:ILE2 3.7 22.1 0.5
CG2 A:ILE2 4.1 22.2 0.5
C6 A:AYZ202 4.3 24.8 1.0
C2 A:AYZ202 4.3 25.9 1.0
CB A:ALA6 4.5 20.4 1.0
CG A:MET21 4.6 33.7 0.5
C19 A:AYZ202 4.7 26.6 1.0
O A:ILE2 4.8 21.5 1.0
CD2 A:LEU5 4.9 20.5 1.0
CA A:ALA6 4.9 20.1 1.0
CE A:MET21 4.9 38.2 0.5
N A:ALA6 5.0 20.2 1.0

Fluorine binding site 3 out of 6 in 5owc

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Fluorine binding site 3 out of 6 in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:36.5
occ:1.00
 F18 A:AYZ202 0.0 36.5 1.0
C15 A:AYZ202 1.4 34.4 1.0
F16 A:AYZ202 2.3 37.5 1.0
O14 A:AYZ202 2.3 31.4 1.0
F17 A:AYZ202 2.3 34.8 1.0
C3 A:AYZ202 3.6 27.9 1.0
CB A:PRO17 3.7 24.3 1.0
CB A:ALA6 3.8 20.4 1.0
C A:PRO17 3.8 24.5 1.0
O A:PRO17 3.9 23.3 1.0
CD1 A:ILE18 3.9 36.6 1.0
N A:ILE18 4.1 25.4 1.0
CG A:PRO17 4.2 24.1 1.0
C4 A:AYZ202 4.3 26.2 1.0
CG A:MET21 4.3 33.7 0.5
CA A:PRO17 4.4 24.0 1.0
CE A:MET21 4.4 38.2 0.5
CA A:ALA6 4.4 20.1 1.0
C2 A:AYZ202 4.5 25.9 1.0
CA A:ILE18 4.6 28.7 1.0
SD A:MET21 4.7 38.7 0.5
CG1 A:ILE18 5.0 35.3 1.0

Fluorine binding site 4 out of 6 in 5owc

Go back to Fluorine Binding Sites List in 5owc
Fluorine binding site 4 out of 6 in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F202

b:33.6
occ:1.00
 F16 B:AYZ202 0.0 33.6 1.0
C15 B:AYZ202 1.4 32.4 1.0
O14 B:AYZ202 2.3 30.6 1.0
F17 B:AYZ202 2.3 34.4 1.0
F18 B:AYZ202 2.3 33.5 1.0
C3 B:AYZ202 2.8 27.1 1.0
C4 B:AYZ202 3.0 24.8 1.0
O B:PRO17 3.3 22.5 1.0
CA B:MET21 3.7 31.4 1.0
CB B:MET21 3.7 35.5 1.0
C2 B:AYZ202 3.8 24.9 1.0
C B:PRO17 3.9 23.1 1.0
CA B:ILE18 3.9 23.2 0.5
N B:MET21 4.0 28.9 1.0
CD1 B:ILE18 4.0 27.8 0.5
CA B:ILE18 4.1 24.5 0.5
N B:ILE18 4.2 23.0 1.0
C6 B:AYZ202 4.2 24.5 1.0
CG2 B:ILE18 4.3 24.0 0.5
CG B:MET21 4.4 41.1 1.0
C B:TYR20 4.4 26.3 1.0
CB B:ILE18 4.6 22.9 0.5
O B:TYR20 4.8 26.3 1.0
CB B:PRO17 4.8 23.0 1.0
C B:ILE18 4.8 23.2 1.0
C1 B:AYZ202 4.8 24.8 1.0
CA B:PRO17 4.9 22.3 1.0
C19 B:AYZ202 5.0 25.4 1.0
C5 B:AYZ202 5.0 23.8 1.0
O B:ILE18 5.0 23.7 1.0

Fluorine binding site 5 out of 6 in 5owc

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Fluorine binding site 5 out of 6 in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F202

b:34.4
occ:1.00
 F17 B:AYZ202 0.0 34.4 1.0
C15 B:AYZ202 1.4 32.4 1.0
F18 B:AYZ202 2.2 33.5 1.0
O14 B:AYZ202 2.3 30.6 1.0
F16 B:AYZ202 2.3 33.6 1.0
C4 B:AYZ202 3.0 24.8 1.0
C3 B:AYZ202 3.0 27.1 1.0
CD1 B:ILE2 3.4 24.5 0.5
CG1 B:ILE2 3.8 24.2 0.5
CG2 B:ILE2 3.9 23.6 0.5
CB B:ALA6 4.3 20.2 1.0
C6 B:AYZ202 4.4 24.5 1.0
C2 B:AYZ202 4.4 24.9 1.0
O B:ILE2 4.7 21.5 1.0
C19 B:AYZ202 4.8 25.4 1.0
CA B:ALA6 4.9 20.4 1.0

Fluorine binding site 6 out of 6 in 5owc

Go back to Fluorine Binding Sites List in 5owc
Fluorine binding site 6 out of 6 in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F202

b:33.5
occ:1.00
 F18 B:AYZ202 0.0 33.5 1.0
C15 B:AYZ202 1.4 32.4 1.0
F17 B:AYZ202 2.2 34.4 1.0
O14 B:AYZ202 2.3 30.6 1.0
F16 B:AYZ202 2.3 33.6 1.0
CD1 B:ILE18 3.3 27.8 0.5
C3 B:AYZ202 3.6 27.1 1.0
CG2 B:ILE18 3.6 24.0 0.5
CB B:ALA6 3.6 20.2 1.0
CB B:PRO17 3.7 23.0 1.0
C B:PRO17 3.8 23.1 1.0
O B:PRO17 3.9 22.5 1.0
N B:ILE18 3.9 23.0 1.0
CG B:PRO17 4.2 23.2 1.0
CA B:ILE18 4.2 23.2 0.5
C4 B:AYZ202 4.3 24.8 1.0
CA B:ILE18 4.3 24.5 0.5
CA B:PRO17 4.4 22.3 1.0
CA B:ALA6 4.4 20.4 1.0
CG1 B:ILE18 4.4 27.5 0.5
CB B:ILE18 4.5 22.9 0.5
C2 B:AYZ202 4.5 24.9 1.0

Reference:

L.Knerr, F.Giordanetto, P.Nordberg, D.Pettersen, N.Selmi, H.G.Beisel, H.De La Motte, T.Olsson, T.D.J.Perkins, M.Herslof, A.Mansson, M.Dahlstrom, I.Starke, J.Broddefalk, G.Saarinen, F.Klingegard, E.Hurt-Camejo, B.Rosengren, J.Brengdahl, F.Jansen, M.Rohman, J.Sandmark, K.Hallberg, T.Akerud, R.G.Roth, M.Ahlqvist. Discovery of A Series of Indole-2 Carboxamides As Selective Secreted Phospholipase A2TYPE X (SPLA2-X) Inhibitors. Acs Med Chem Lett V. 9 594 2018.
ISSN: ISSN 1948-5875
PubMed: 30034585
DOI: 10.1021/ACSMEDCHEMLETT.7B00505
Page generated: Thu Aug 1 12:37:15 2024

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