Atomistry » Chlorine » PDB 7g2m-7g3w » 7g3n
Atomistry »
  Chlorine »
    PDB 7g2m-7g3w »
      7g3n »

Chlorine in PDB 7g3n: Crystal Structure of Rat Autotaxin in Complex with [2-[[(2R)-5-Chloro- 2,3-Dihydro-1H-Inden-2-Yl]Amino]Pyrimidin-5-Yl]-(6-Hydroxy-6-Methyl- 1-Azaspiro[3.3]Heptan-1-Yl)Methanone, I.E. Smiles CC1(O) CC2(CCN2C(=O)C3CNC(N[C@@H]4CC5CCC(Cl)CC5C4)NC3)C1 with IC50=0.0155951 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [2-[[(2R)-5-Chloro- 2,3-Dihydro-1H-Inden-2-Yl]Amino]Pyrimidin-5-Yl]-(6-Hydroxy-6-Methyl- 1-Azaspiro[3.3]Heptan-1-Yl)Methanone, I.E. Smiles CC1(O) CC2(CCN2C(=O)C3CNC(N[C@@H]4CC5CCC(Cl)CC5C4)NC3)C1 with IC50=0.0155951 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [2-[[(2R)-5-Chloro- 2,3-Dihydro-1H-Inden-2-Yl]Amino]Pyrimidin-5-Yl]-(6-Hydroxy-6-Methyl- 1-Azaspiro[3.3]Heptan-1-Yl)Methanone, I.E. Smiles CC1(O) CC2(CCN2C(=O)C3CNC(N[C@@H]4CC5CCC(Cl)CC5C4)NC3)C1 with IC50=0.0155951 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with [2-[[(2R)-5-Chloro- 2,3-Dihydro-1H-Inden-2-Yl]Amino]Pyrimidin-5-Yl]-(6-Hydroxy-6-Methyl- 1-Azaspiro[3.3]Heptan-1-Yl)Methanone, I.E. Smiles CC1(O) CC2(CCN2C(=O)C3CNC(N[C@@H]4CC5CCC(Cl)CC5C4)NC3)C1 with IC50=0.0155951 Microm, PDB code: 7g3n was solved by M.Stihle, J.Benz, D.Hunziker, E.Pinard, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 72.33 / 1.72
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.547, 91.147, 118.846, 90, 90, 90
R / Rfree (%) 16.3 / 20

Other elements in 7g3n:

The structure of Crystal Structure of Rat Autotaxin in Complex with [2-[[(2R)-5-Chloro- 2,3-Dihydro-1H-Inden-2-Yl]Amino]Pyrimidin-5-Yl]-(6-Hydroxy-6-Methyl- 1-Azaspiro[3.3]Heptan-1-Yl)Methanone, I.E. Smiles CC1(O) CC2(CCN2C(=O)C3CNC(N[C@@H]4CC5CCC(Cl)CC5C4)NC3)C1 with IC50=0.0155951 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with [2-[[(2R)-5-Chloro- 2,3-Dihydro-1H-Inden-2-Yl]Amino]Pyrimidin-5-Yl]-(6-Hydroxy-6-Methyl- 1-Azaspiro[3.3]Heptan-1-Yl)Methanone, I.E. Smiles CC1(O) CC2(CCN2C(=O)C3CNC(N[C@@H]4CC5CCC(Cl)CC5C4)NC3)C1 with IC50=0.0155951 Microm (pdb code 7g3n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Rat Autotaxin in Complex with [2-[[(2R)-5-Chloro- 2,3-Dihydro-1H-Inden-2-Yl]Amino]Pyrimidin-5-Yl]-(6-Hydroxy-6-Methyl- 1-Azaspiro[3.3]Heptan-1-Yl)Methanone, I.E. Smiles CC1(O) CC2(CCN2C(=O)C3CNC(N[C@@H]4CC5CCC(Cl)CC5C4)NC3)C1 with IC50=0.0155951 Microm, PDB code: 7g3n:

Chlorine binding site 1 out of 1 in 7g3n

Go back to Chlorine Binding Sites List in 7g3n
Chlorine binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with [2-[[(2R)-5-Chloro- 2,3-Dihydro-1H-Inden-2-Yl]Amino]Pyrimidin-5-Yl]-(6-Hydroxy-6-Methyl- 1-Azaspiro[3.3]Heptan-1-Yl)Methanone, I.E. Smiles CC1(O) CC2(CCN2C(=O)C3CNC(N[C@@H]4CC5CCC(Cl)CC5C4)NC3)C1 with IC50=0.0155951 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 [2-[[(2R)-5-Chloro- 2,3-Dihydro-1H-Inden-2-Yl]Amino]Pyrimidin-5-Yl]-(6-Hydroxy-6-Methyl- 1-Azaspiro[3.3]Heptan-1-Yl)Methanone, I.E. Smiles CC1(O) CC2(CCN2C(=O)C3CNC(N[C@@H]4CC5CCC(Cl)CC5C4)NC3)C1 with IC50=0.0155951 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:26.5
occ:1.00
 CL27 A:YP5901 0.0 26.5 1.0
C23 A:YP5901 1.8 21.4 1.0
C22 A:YP5901 2.7 19.1 1.0
C24 A:YP5901 2.7 20.9 1.0
CG2 A:ILE167 3.7 19.5 1.0
CD1 A:ILE167 3.9 22.8 1.0
C21 A:YP5901 4.0 19.1 1.0
C25 A:YP5901 4.0 18.1 1.0
CB A:LEU216 4.0 18.6 1.0
CE A:MET512 4.2 19.8 1.0
CE2 A:PHE273 4.2 26.4 1.0
SD A:MET512 4.3 20.4 1.0
CB A:ILE167 4.4 19.7 1.0
CG1 A:ILE167 4.5 20.9 1.0
C A:LEU216 4.5 16.6 1.0
C20 A:YP5901 4.5 19.4 1.0
O A:LEU216 4.6 15.9 1.0
CD2 A:PHE273 4.6 22.4 1.0
N A:ALA217 4.7 16.1 1.0
CD1 A:LEU216 4.8 24.2 1.0
CA A:LEU216 4.9 16.6 1.0
CA A:ALA217 4.9 17.1 1.0
CG A:LEU216 5.0 21.4 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 16:51:14 2025

Last articles

K in 8K1E
K in 7G7O
K in 7G7S
K in 7G7P
K in 7G7X
K in 7G7L
K in 7G7T
K in 7G7Q
K in 7G7R
K in 7G7Y
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy