Atomistry » Chlorine » PDB 7g57-7g6o » 7g6i
Atomistry »
  Chlorine »
    PDB 7g57-7g6o »
      7g6i »

Chlorine in PDB 7g6i: Crystal Structure of Rat Autotaxin in Complex with 4-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyrimidine, I.E. Smiles C1C(NCNC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=0.478806 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyrimidine, I.E. Smiles C1C(NCNC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=0.478806 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyrimidine, I.E. Smiles C1C(NCNC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=0.478806 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyrimidine, I.E. Smiles C1C(NCNC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=0.478806 Microm, PDB code: 7g6i was solved by M.Stihle, J.Benz, D.Hunziker, H.Kuhne, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.83 / 1.83
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.02, 91.688, 120.003, 90, 90, 90
R / Rfree (%) 18.9 / 23.2

Other elements in 7g6i:

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyrimidine, I.E. Smiles C1C(NCNC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=0.478806 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 4-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyrimidine, I.E. Smiles C1C(NCNC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=0.478806 Microm (pdb code 7g6i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with 4-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyrimidine, I.E. Smiles C1C(NCNC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=0.478806 Microm, PDB code: 7g6i:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g6i

Go back to Chlorine Binding Sites List in 7g6i
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 4-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyrimidine, I.E. Smiles C1C(NCNC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=0.478806 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 4-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyrimidine, I.E. Smiles C1C(NCNC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=0.478806 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:50.1
occ:1.00
 N A:ASN230 3.3 42.4 1.0
NH1 A:ARG391 3.6 31.2 1.0
CA A:GLY229 3.7 31.4 1.0
CE A:LYS208 3.9 30.1 1.0
N A:SER231 4.0 44.9 1.0
C A:GLY229 4.0 38.5 1.0
CA A:ASN230 4.2 46.3 1.0
CD1 A:LEU389 4.3 33.4 1.0
CB A:ASN230 4.4 46.2 1.0
CG1 A:VAL385 4.4 35.8 1.0
CG A:LYS208 4.4 26.3 1.0
CD2 A:LEU389 4.5 36.4 1.0
CG A:LEU389 4.5 34.9 1.0
C A:ASN230 4.6 46.8 1.0
O A:SER231 4.6 42.0 1.0
CD A:LYS208 4.7 27.6 1.0
CZ A:ARG391 4.8 31.5 1.0
NZ A:LYS208 4.9 34.7 1.0
CA A:SER231 5.0 42.7 1.0

Chlorine binding site 2 out of 2 in 7g6i

Go back to Chlorine Binding Sites List in 7g6i
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 4-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyrimidine, I.E. Smiles C1C(NCNC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=0.478806 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 4-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyrimidine, I.E. Smiles C1C(NCNC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=0.478806 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl908

b:28.5
occ:1.00
 CL19 A:XG9908 0.0 28.5 1.0
C10 A:XG9908 1.7 26.4 1.0
C9 A:XG9908 2.6 27.7 1.0
C11 A:XG9908 2.7 27.6 1.0
C18 A:XG9908 3.1 27.7 1.0
O A:LEU213 3.6 20.0 1.0
CB A:ALA217 3.9 18.6 1.0
CD2 A:PHE273 3.9 25.7 1.0
N A:ALA217 3.9 18.9 1.0
C14 A:XG9908 4.0 27.2 1.0
CB A:LEU216 4.0 22.3 1.0
C12 A:XG9908 4.0 28.0 1.0
CE2 A:PHE273 4.1 25.6 1.0
CA A:ALA217 4.1 19.9 1.0
C A:LEU216 4.3 20.4 1.0
C13 A:XG9908 4.4 26.5 1.0
C A:LEU213 4.6 18.2 1.0
CA A:LEU216 4.8 21.5 1.0
CA A:LEU213 4.9 18.8 1.0
O A:LEU216 4.9 21.6 1.0
CD1 A:LEU216 4.9 32.2 1.0
CB A:LEU213 5.0 18.4 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 17:03:35 2025

Last articles

Zn in 9FRL
Zn in 9FSF
Zn in 9FRA
Zn in 9FRK
Zn in 9FHL
Zn in 9FAH
Zn in 9FLM
Zn in 9FLN
Zn in 9F46
Zn in 9F47
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy