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Chlorine in PDB 7g3y: Crystal Structure of Rat Autotaxin in Complex with N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3, 4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1)C[C@@H](C2) NC1NCC2CN(CC2N1)S(=O)(=O)C1COC1 with IC50=0.0214337 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3, 4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1)C[C@@H](C2) NC1NCC2CN(CC2N1)S(=O)(=O)C1COC1 with IC50=0.0214337 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3, 4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1)C[C@@H](C2) NC1NCC2CN(CC2N1)S(=O)(=O)C1COC1 with IC50=0.0214337 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3, 4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1)C[C@@H](C2) NC1NCC2CN(CC2N1)S(=O)(=O)C1COC1 with IC50=0.0214337 Microm, PDB code: 7g3y 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) 72.47 / 1.62
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.577, 91.265, 119.204, 90, 90, 90
R / Rfree (%) 16.6 / 20.7

Other elements in 7g3y:

The structure of Crystal Structure of Rat Autotaxin in Complex with N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3, 4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1)C[C@@H](C2) NC1NCC2CN(CC2N1)S(=O)(=O)C1COC1 with IC50=0.0214337 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3, 4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1)C[C@@H](C2) NC1NCC2CN(CC2N1)S(=O)(=O)C1COC1 with IC50=0.0214337 Microm (pdb code 7g3y). 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 N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3, 4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1)C[C@@H](C2) NC1NCC2CN(CC2N1)S(=O)(=O)C1COC1 with IC50=0.0214337 Microm, PDB code: 7g3y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g3y

Go back to Chlorine Binding Sites List in 7g3y
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3, 4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1)C[C@@H](C2) NC1NCC2CN(CC2N1)S(=O)(=O)C1COC1 with IC50=0.0214337 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 N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3, 4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1)C[C@@H](C2) NC1NCC2CN(CC2N1)S(=O)(=O)C1COC1 with IC50=0.0214337 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:24.1
occ:0.50
 CL1 A:YMU1001 0.0 24.1 0.5
C2 A:YMU1001 1.7 19.9 0.5
C7 A:ZIW1002 1.8 27.0 0.5
CL1 A:ZIW1002 2.0 30.4 0.5
C2 A:ZIW1002 2.1 25.7 0.5
C7 A:YMU1001 2.7 20.0 0.5
C3 A:YMU1001 2.7 20.5 0.5
C6 A:ZIW1002 3.1 25.5 0.5
C3 A:ZIW1002 3.4 24.0 0.5
CG2 A:ILE167 3.6 17.4 1.0
CD1 A:ILE167 3.9 18.7 1.0
CB A:LEU216 4.0 15.9 1.0
C6 A:YMU1001 4.0 20.1 0.5
C4 A:YMU1001 4.0 17.9 0.5
C5 A:ZIW1002 4.1 23.1 0.5
C4 A:ZIW1002 4.3 23.1 0.5
CE A:MET512 4.3 16.1 1.0
CB A:ILE167 4.4 16.3 1.0
CG1 A:ILE167 4.4 16.3 1.0
SD A:MET512 4.5 16.4 1.0
CE2 A:PHE273 4.5 20.1 1.0
C5 A:YMU1001 4.5 19.1 0.5
C A:LEU216 4.6 14.6 1.0
CD1 A:LEU216 4.7 22.1 1.0
N A:ALA217 4.7 14.7 1.0
O A:LEU216 4.7 13.5 1.0
CD2 A:PHE273 4.8 17.8 1.0
CG A:LEU216 4.9 18.9 1.0
CA A:LEU216 4.9 15.0 1.0
CA A:ALA217 5.0 14.4 1.0

Chlorine binding site 2 out of 2 in 7g3y

Go back to Chlorine Binding Sites List in 7g3y
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3, 4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1)C[C@@H](C2) NC1NCC2CN(CC2N1)S(=O)(=O)C1COC1 with IC50=0.0214337 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 N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3, 4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1)C[C@@H](C2) NC1NCC2CN(CC2N1)S(=O)(=O)C1COC1 with IC50=0.0214337 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1002

b:30.4
occ:0.50
 CL1 A:ZIW1002 0.0 30.4 0.5
C2 A:ZIW1002 1.7 25.7 0.5
C7 A:YMU1001 1.9 20.0 0.5
CL1 A:YMU1001 2.0 24.1 0.5
C2 A:YMU1001 2.1 19.9 0.5
C7 A:ZIW1002 2.7 27.0 0.5
C3 A:ZIW1002 2.7 24.0 0.5
C6 A:YMU1001 3.2 20.1 0.5
N A:ALA217 3.2 14.7 1.0
CA A:ALA217 3.2 14.4 1.0
C3 A:YMU1001 3.4 20.5 0.5
CB A:ALA217 3.5 14.7 1.0
C A:LEU216 3.6 14.6 1.0
CB A:LEU216 3.8 15.9 1.0
O A:LEU216 3.9 13.5 1.0
C6 A:ZIW1002 4.0 25.5 0.5
C4 A:ZIW1002 4.0 23.1 0.5
O A:LEU213 4.0 14.3 1.0
C5 A:YMU1001 4.1 19.1 0.5
CE2 A:PHE273 4.2 20.1 1.0
C4 A:YMU1001 4.2 17.9 0.5
CA A:LEU216 4.3 15.0 1.0
CD2 A:PHE273 4.3 17.8 1.0
C5 A:ZIW1002 4.5 23.1 0.5
CE A:MET512 4.5 16.1 1.0
C A:ALA217 4.6 13.8 1.0
CZ3 A:TRP260 4.7 19.6 1.0
CD1 A:ILE167 5.0 18.7 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 16:54:56 2025

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