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Chlorine in PDB 7g5z: Crystal Structure of Rat Autotaxin in Complex with N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(5-Methylpyrimidin-2-Yl)-5,7- Dihydropyrrolo[3,4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1) C[C@@H](C2)NC1NCC2CN(CC2N1)C1NCC(CN1)C with IC50=0.0693825 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(5-Methylpyrimidin-2-Yl)-5,7- Dihydropyrrolo[3,4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1) C[C@@H](C2)NC1NCC2CN(CC2N1)C1NCC(CN1)C with IC50=0.0693825 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-(5-Methylpyrimidin-2-Yl)-5,7- Dihydropyrrolo[3,4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1) C[C@@H](C2)NC1NCC2CN(CC2N1)C1NCC(CN1)C with IC50=0.0693825 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-(5-Methylpyrimidin-2-Yl)-5,7- Dihydropyrrolo[3,4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1) C[C@@H](C2)NC1NCC2CN(CC2N1)C1NCC(CN1)C with IC50=0.0693825 Microm, PDB code: 7g5z 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) 72.63 / 1.44
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.67, 91.463, 119.489, 90, 90, 90
R / Rfree (%) 17.4 / 19.9

Other elements in 7g5z:

The structure of Crystal Structure of Rat Autotaxin in Complex with N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(5-Methylpyrimidin-2-Yl)-5,7- Dihydropyrrolo[3,4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1) C[C@@H](C2)NC1NCC2CN(CC2N1)C1NCC(CN1)C with IC50=0.0693825 Microm also contains other interesting chemical elements:

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

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-(5-Methylpyrimidin-2-Yl)-5,7- Dihydropyrrolo[3,4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1) C[C@@H](C2)NC1NCC2CN(CC2N1)C1NCC(CN1)C with IC50=0.0693825 Microm (pdb code 7g5z). 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-(5-Methylpyrimidin-2-Yl)-5,7- Dihydropyrrolo[3,4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1) C[C@@H](C2)NC1NCC2CN(CC2N1)C1NCC(CN1)C with IC50=0.0693825 Microm, PDB code: 7g5z:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g5z

Go back to Chlorine Binding Sites List in 7g5z
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-(5-Methylpyrimidin-2-Yl)-5,7- Dihydropyrrolo[3,4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1) C[C@@H](C2)NC1NCC2CN(CC2N1)C1NCC(CN1)C with IC50=0.0693825 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-(5-Methylpyrimidin-2-Yl)-5,7- Dihydropyrrolo[3,4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1) C[C@@H](C2)NC1NCC2CN(CC2N1)C1NCC(CN1)C with IC50=0.0693825 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:22.9
occ:0.50
 CL1 A:Y9I1001 0.0 22.9 0.5
CL1 A:Y9I1001 0.0 22.9 0.5
C2 A:Y9I1001 1.7 17.1 0.5
C2 A:Y9I1001 1.7 17.0 0.5
C7 A:Y9I1001 2.7 17.1 0.5
C7 A:Y9I1001 2.7 17.1 0.5
C3 A:Y9I1001 2.7 17.3 0.5
C3 A:Y9I1001 2.7 17.2 0.5
CG2 A:ILE167 3.7 12.9 1.0
CB A:LEU216 3.9 11.4 1.0
C6 A:Y9I1001 3.9 16.2 0.5
C6 A:Y9I1001 3.9 16.3 0.5
C4 A:Y9I1001 4.0 14.7 0.5
C4 A:Y9I1001 4.0 14.6 0.5
CD1 A:ILE167 4.0 14.5 1.0
CE A:MET512 4.3 13.1 1.0
CE2 A:PHE273 4.4 15.4 1.0
C5 A:Y9I1001 4.4 15.2 0.5
C5 A:Y9I1001 4.4 15.1 0.5
SD A:MET512 4.5 12.4 1.0
CB A:ILE167 4.5 12.0 1.0
C A:LEU216 4.6 9.8 1.0
CD1 A:LEU216 4.6 15.6 1.0
CG1 A:ILE167 4.6 12.8 1.0
N A:ALA217 4.7 10.2 1.0
CD2 A:PHE273 4.8 14.3 1.0
O A:LEU216 4.8 10.1 1.0
CG A:LEU216 4.8 13.9 1.0
CA A:LEU216 4.9 10.4 1.0
CA A:ALA217 5.0 10.2 1.0

Chlorine binding site 2 out of 2 in 7g5z

Go back to Chlorine Binding Sites List in 7g5z
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-(5-Methylpyrimidin-2-Yl)-5,7- Dihydropyrrolo[3,4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1) C[C@@H](C2)NC1NCC2CN(CC2N1)C1NCC(CN1)C with IC50=0.0693825 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-(5-Methylpyrimidin-2-Yl)-5,7- Dihydropyrrolo[3,4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1) C[C@@H](C2)NC1NCC2CN(CC2N1)C1NCC(CN1)C with IC50=0.0693825 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:22.9
occ:0.50
 CL1 A:Y9I1001 0.0 22.9 0.5
CL1 A:Y9I1001 0.0 22.9 0.5
C2 A:Y9I1001 1.7 17.1 0.5
C2 A:Y9I1001 1.7 17.0 0.5
C7 A:Y9I1001 2.7 17.1 0.5
C7 A:Y9I1001 2.7 17.1 0.5
C3 A:Y9I1001 2.7 17.3 0.5
C3 A:Y9I1001 2.7 17.2 0.5
CG2 A:ILE167 3.7 12.9 1.0
CB A:LEU216 3.9 11.4 1.0
C6 A:Y9I1001 3.9 16.2 0.5
C6 A:Y9I1001 3.9 16.3 0.5
C4 A:Y9I1001 4.0 14.7 0.5
C4 A:Y9I1001 4.0 14.6 0.5
CD1 A:ILE167 4.0 14.5 1.0
CE A:MET512 4.3 13.1 1.0
CE2 A:PHE273 4.4 15.4 1.0
C5 A:Y9I1001 4.4 15.2 0.5
C5 A:Y9I1001 4.4 15.1 0.5
SD A:MET512 4.5 12.4 1.0
CB A:ILE167 4.5 12.0 1.0
C A:LEU216 4.6 9.8 1.0
CD1 A:LEU216 4.6 15.6 1.0
CG1 A:ILE167 4.6 12.8 1.0
N A:ALA217 4.7 10.2 1.0
CD2 A:PHE273 4.7 14.3 1.0
O A:LEU216 4.8 10.1 1.0
CG A:LEU216 4.8 13.9 1.0
CA A:LEU216 4.9 10.4 1.0
CA A:ALA217 5.0 10.2 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 17:01:14 2025

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