Atomistry » Chlorine » PDB 5oum-5p9o » 5ow8
Atomistry »
  Chlorine »
    PDB 5oum-5p9o »
      5ow8 »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy