Atomistry » Chlorine » PDB 7g2m-7g3w » 7g3u
Atomistry »
  Chlorine »
    PDB 7g2m-7g3w »
      7g3u »

Chlorine in PDB 7g3u: Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-[5-(Oxetan-3-Yl)-1,2-Oxazol-3-Yl]Imidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1=Noc(=C1)C1COC1)Cl)C#N with IC50=0.0167757 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-[5-(Oxetan-3-Yl)-1,2-Oxazol-3-Yl]Imidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1=Noc(=C1)C1COC1)Cl)C#N with IC50=0.0167757 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-[5-(Oxetan-3-Yl)-1,2-Oxazol-3-Yl]Imidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1=Noc(=C1)C1COC1)Cl)C#N with IC50=0.0167757 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-[5-(Oxetan-3-Yl)-1,2-Oxazol-3-Yl]Imidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1=Noc(=C1)C1COC1)Cl)C#N with IC50=0.0167757 Microm, PDB code: 7g3u was solved by M.Stihle, J.Benz, D.Hunziker, D.Mazunin, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.32 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.526, 92.589, 121.142, 90, 90, 90
R / Rfree (%) 18.4 / 23.2

Other elements in 7g3u:

The structure of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-[5-(Oxetan-3-Yl)-1,2-Oxazol-3-Yl]Imidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1=Noc(=C1)C1COC1)Cl)C#N with IC50=0.0167757 Microm also contains other interesting chemical elements:

Calcium (Ca) 2 atoms
Sodium (Na) 1 atom
Zinc (Zn) 1 atom
Potassium (K) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-[5-(Oxetan-3-Yl)-1,2-Oxazol-3-Yl]Imidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1=Noc(=C1)C1COC1)Cl)C#N with IC50=0.0167757 Microm (pdb code 7g3u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-[5-(Oxetan-3-Yl)-1,2-Oxazol-3-Yl]Imidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1=Noc(=C1)C1COC1)Cl)C#N with IC50=0.0167757 Microm, PDB code: 7g3u:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7g3u

Go back to Chlorine Binding Sites List in 7g3u
Chlorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-[5-(Oxetan-3-Yl)-1,2-Oxazol-3-Yl]Imidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1=Noc(=C1)C1COC1)Cl)C#N with IC50=0.0167757 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-[5-(Oxetan-3-Yl)-1,2-Oxazol-3-Yl]Imidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1=Noc(=C1)C1COC1)Cl)C#N with IC50=0.0167757 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl906

b:20.2
occ:0.25
 CL14 A:YNR910 1.8 32.7 0.2
CL14 A:YNR910 2.1 38.7 0.2
OG A:SER169 2.4 32.9 1.0
O A:PHE305 2.8 20.6 1.0
O A:HOH1088 2.9 34.2 1.0
C3 A:YNR910 3.2 23.5 0.5
CB A:SER169 3.3 25.0 1.0
C3 A:YNR910 3.3 25.6 0.5
C A:PHE305 3.4 20.5 1.0
CB A:ALA304 3.5 18.6 1.0
C4 A:YNR910 3.5 23.8 0.5
C4 A:YNR910 3.6 22.4 0.5
N A:SER169 3.7 17.9 1.0
N A:PHE305 3.7 19.2 1.0
O A:ILE167 3.8 19.8 1.0
N A:TYR306 4.0 18.4 1.0
CA A:SER169 4.1 19.6 1.0
CA A:ALA304 4.2 18.9 1.0
CA A:TYR306 4.2 18.8 1.0
CA A:PHE305 4.2 19.9 1.0
CB A:TYR306 4.2 20.7 1.0
CG2 A:ILE167 4.2 19.3 1.0
C A:ALA304 4.2 18.5 1.0
C A:ILE167 4.4 18.9 1.0
C2 A:YNR910 4.4 22.0 0.5
C2 A:YNR910 4.6 23.7 0.5
CB A:ILE167 4.7 19.1 1.0
C A:PHE168 4.7 19.0 1.0
C11 A:YNR910 4.8 23.1 0.5
C5 A:YNR910 4.9 24.3 0.5
C5 A:YNR910 5.0 22.6 0.5
CA A:PHE168 5.0 18.3 1.0
N A:PHE168 5.0 18.4 1.0

Chlorine binding site 2 out of 3 in 7g3u

Go back to Chlorine Binding Sites List in 7g3u
Chlorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-[5-(Oxetan-3-Yl)-1,2-Oxazol-3-Yl]Imidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1=Noc(=C1)C1COC1)Cl)C#N with IC50=0.0167757 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-[5-(Oxetan-3-Yl)-1,2-Oxazol-3-Yl]Imidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1=Noc(=C1)C1COC1)Cl)C#N with IC50=0.0167757 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl910

b:32.7
occ:0.25
 CL14 A:YNR910 0.0 32.7 0.2
CL14 A:YNR910 0.4 38.7 0.2
C3 A:YNR910 1.7 23.5 0.5
C3 A:YNR910 1.8 25.6 0.5
CL A:CL906 1.8 20.2 0.2
C4 A:YNR910 2.5 23.8 0.5
C4 A:YNR910 2.7 22.4 0.5
C2 A:YNR910 2.7 22.0 0.5
C2 A:YNR910 2.9 23.7 0.5
OG A:SER169 3.0 32.9 1.0
C11 A:YNR910 3.1 23.1 0.5
C11 A:YNR910 3.4 24.2 0.5
CB A:SER169 3.6 25.0 1.0
O A:HOH1088 3.7 34.2 1.0
N13 A:YNR910 3.8 27.1 0.5
C5 A:YNR910 3.8 24.3 0.5
C5 A:YNR910 3.9 22.6 0.5
C1 A:YNR910 4.0 22.2 0.5
CB A:ALA304 4.0 18.6 1.0
C1 A:YNR910 4.1 23.7 0.5
N13 A:YNR910 4.1 25.1 0.5
CG2 A:ILE167 4.1 19.3 1.0
C6 A:YNR910 4.5 22.6 0.5
C6 A:YNR910 4.5 21.3 0.5
CD2 A:PHE273 4.5 22.2 1.0
O A:PHE305 4.6 20.6 1.0
CD2 A:LEU213 4.7 21.4 1.0
CD2 A:LEU216 4.7 26.2 1.0
CA A:SER169 4.8 19.6 1.0
N A:SER169 4.8 17.9 1.0
O12 A:YNR910 4.9 25.6 0.5
CB A:ILE167 4.9 19.1 1.0
C20 A:YNR910 4.9 28.8 0.5
O A:PHE273 5.0 33.5 1.0

Chlorine binding site 3 out of 3 in 7g3u

Go back to Chlorine Binding Sites List in 7g3u
Chlorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-[5-(Oxetan-3-Yl)-1,2-Oxazol-3-Yl]Imidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1=Noc(=C1)C1COC1)Cl)C#N with IC50=0.0167757 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-[5-(Oxetan-3-Yl)-1,2-Oxazol-3-Yl]Imidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1=Noc(=C1)C1COC1)Cl)C#N with IC50=0.0167757 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl910

b:38.7
occ:0.25
 CL14 A:YNR910 0.0 38.7 0.2
CL14 A:YNR910 0.4 32.7 0.2
C3 A:YNR910 1.7 25.6 0.5
C3 A:YNR910 1.8 23.5 0.5
CL A:CL906 2.1 20.2 0.2
C2 A:YNR910 2.6 22.0 0.5
C4 A:YNR910 2.7 23.8 0.5
C2 A:YNR910 2.7 23.7 0.5
C11 A:YNR910 2.7 23.1 0.5
C4 A:YNR910 2.9 22.4 0.5
C11 A:YNR910 3.0 24.2 0.5
OG A:SER169 3.3 32.9 1.0
N13 A:YNR910 3.4 27.1 0.5
N13 A:YNR910 3.8 25.1 0.5
CB A:SER169 3.8 25.0 1.0
C1 A:YNR910 3.9 22.2 0.5
CG2 A:ILE167 4.0 19.3 1.0
C5 A:YNR910 4.0 24.3 0.5
C1 A:YNR910 4.0 23.7 0.5
O A:HOH1088 4.1 34.2 1.0
C5 A:YNR910 4.1 22.6 0.5
CB A:ALA304 4.1 18.6 1.0
CD2 A:PHE273 4.3 22.2 1.0
CD2 A:LEU216 4.4 26.2 1.0
C6 A:YNR910 4.5 22.6 0.5
C6 A:YNR910 4.5 21.3 0.5
CD2 A:LEU213 4.7 21.4 1.0
CB A:ILE167 4.7 19.1 1.0
CE2 A:PHE273 4.8 21.7 1.0
O A:PHE305 4.9 20.6 1.0
CA A:SER169 5.0 19.6 1.0

Reference:

D.Hunziker, S.C.Joachim, C.Ullmer, M.G.Rudolph. Crystal Structure of A Rat Autotaxin Complex To Be Published.
Page generated: Sat Feb 8 16:53:09 2025

Last articles

Ir in 8K0Y
I in 9KU6
I in 9AXJ
Hg in 9D67
Hg in 9D66
Hg in 9D69
Hg in 9D6A
Fe in 9J2F
Fe in 9JDC
Fe in 9JDB
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy