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Chlorine in PDB 5ow8: 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: 5ow8 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) 44.00 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 27.652, 85.367, 102.954, 90.00, 90.00, 90.00
R / Rfree (%) 21.6 / 25.2

Other elements in 5ow8:

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

Fluorine (F) 6 atoms
Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors (pdb code 5ow8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors, PDB code: 5ow8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5ow8

Go back to Chlorine Binding Sites List in 5ow8
Chlorine binding site 1 out of 4 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 Chlorine with other atoms in the Cl 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:Cl211

b:39.0
occ:1.00
 N A:THR16 3.5 21.2 1.0
CA A:ARG15 3.8 22.9 1.0
CB A:ARG15 3.9 23.7 1.0
CG2 A:THR16 4.0 20.5 1.0
O1 A:PEG209 4.0 40.5 1.0
C A:ARG15 4.2 22.1 1.0
CB A:THR16 4.4 20.7 1.0
O A:PRO14 4.5 23.7 1.0
CA A:THR16 4.6 20.8 1.0
O1 A:PEG208 4.6 43.5 1.0
C1 A:PEG208 4.6 43.8 1.0
C1 A:PEG209 4.7 40.5 1.0
N A:ARG15 4.9 23.0 1.0

Chlorine binding site 2 out of 4 in 5ow8

Go back to Chlorine Binding Sites List in 5ow8
Chlorine binding site 2 out of 4 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 Chlorine with other atoms in the Cl 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:Cl212

b:55.7
occ:1.00
 NZ A:LYS61 3.7 25.3 1.0
C2 A:DMS203 4.0 28.6 1.0
CD1 A:LEU29 4.3 21.4 1.0
CE A:LYS61 4.6 24.3 1.0
O A:HOH350 4.7 39.0 1.0
CG A:LEU29 4.9 21.2 1.0

Chlorine binding site 3 out of 4 in 5ow8

Go back to Chlorine Binding Sites List in 5ow8
Chlorine binding site 3 out of 4 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 Chlorine with other atoms in the Cl 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
B:Cl208

b:43.0
occ:1.00
 NZ B:LYS61 3.7 26.0 1.0
CE B:LYS61 4.0 25.4 1.0
O B:HOH307 4.1 16.7 1.0
CD B:LYS61 4.9 24.8 1.0

Chlorine binding site 4 out of 4 in 5ow8

Go back to Chlorine Binding Sites List in 5ow8
Chlorine binding site 4 out of 4 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 Chlorine with other atoms in the Cl 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:Cl209

b:43.1
occ:1.00
 O B:HOH321 3.5 30.1 1.0
NE1 B:TRP67 3.6 18.2 1.0
O B:LEU3 3.8 19.2 1.0
CG B:GLU4 3.9 17.4 1.0
CA B:GLU4 4.0 17.5 1.0
C B:LEU3 4.1 19.1 1.0
CZ2 B:TRP67 4.2 18.1 1.0
N B:GLU4 4.2 18.1 1.0
CE2 B:TRP67 4.3 18.2 1.0
CD B:GLU4 4.4 17.4 1.0
CB B:GLU4 4.5 17.4 1.0
OE1 B:GLU4 4.5 17.7 1.0
NH1 B:ARG64 4.6 28.7 1.0
CB B:LEU3 4.6 20.4 1.0
CD1 B:TRP67 4.8 18.4 1.0
CA B:GLY7 4.9 15.8 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: Fri Jul 26 14:57:19 2024

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