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Calcium 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
Chlorine (Cl) 2 atoms
Zinc (Zn) 1 atom
Sodium (Na) 1 atom

Calcium Binding Sites:

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium 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 Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g3y

Go back to Calcium Binding Sites List in 7g3y
Calcium 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 Calcium with other atoms in the Ca 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:Ca1006

b:15.8
occ:1.00
 OG1 A:THR209 1.9 20.3 1.0
OD1 A:ASP171 2.0 18.8 1.0
NE2 A:HIS359 2.1 12.9 1.0
OD2 A:ASP358 2.1 19.5 1.0
CG A:ASP171 2.7 19.1 1.0
OD2 A:ASP171 2.8 22.1 1.0
CB A:THR209 2.9 16.8 1.0
CG A:ASP358 3.0 15.1 1.0
CD2 A:HIS359 3.0 13.6 1.0
CE1 A:HIS359 3.0 13.3 1.0
OD1 A:ASP358 3.2 14.1 1.0
CG2 A:THR209 3.4 19.7 1.0
CA A:THR209 3.4 13.8 1.0
O A:HOH1168 3.5 41.5 1.0
N A:THR209 3.9 13.4 1.0
CB A:ASP171 4.0 15.6 1.0
OD1 A:ASP311 4.0 18.9 1.0
ND1 A:HIS359 4.1 12.3 1.0
CG A:HIS359 4.1 13.8 1.0
N A:GLY172 4.2 14.7 1.0
O A:HOH1146 4.3 26.3 1.0
CA A:ASP171 4.3 15.4 1.0
CG A:ASP311 4.3 16.1 1.0
CB A:ASP358 4.3 14.4 1.0
O A:HOH1634 4.4 25.8 1.0
CE1 A:HIS474 4.4 14.4 1.0
ZN A:ZN1009 4.6 17.4 1.0
C A:ASP171 4.6 16.3 1.0
NE2 A:HIS474 4.7 14.1 1.0
C A:LYS208 4.7 14.0 1.0
C A:THR209 4.7 15.1 1.0
CB A:ASP311 4.8 15.8 1.0
OD2 A:ASP311 4.8 19.9 1.0
CA A:GLY172 4.9 15.6 1.0

Calcium binding site 2 out of 2 in 7g3y

Go back to Calcium Binding Sites List in 7g3y
Calcium 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 Calcium with other atoms in the Ca 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:Ca1011

b:13.3
occ:1.00
 OD1 A:ASP747 2.2 15.3 1.0
OD1 A:ASP739 2.3 13.3 1.0
O A:LEU745 2.3 14.4 1.0
OD1 A:ASN741 2.3 14.6 1.0
O A:HOH1602 2.3 16.8 1.0
OD1 A:ASP743 2.3 13.7 1.0
CG A:ASP743 3.3 15.6 1.0
CG A:ASN741 3.4 16.7 1.0
CG A:ASP739 3.4 13.2 1.0
C A:LEU745 3.5 13.4 1.0
CG A:ASP747 3.5 14.8 1.0
OD2 A:ASP743 3.8 17.6 1.0
ND2 A:ASN741 3.9 17.9 1.0
CA A:ASP739 3.9 12.5 1.0
N A:ASP747 3.9 11.9 1.0
C A:ARG746 4.0 14.6 1.0
CA A:ASP747 4.1 13.4 1.0
N A:LEU745 4.1 13.2 1.0
CB A:ASP739 4.2 13.2 1.0
CA A:LEU745 4.2 13.8 1.0
O A:ARG746 4.3 14.5 1.0
N A:ASP743 4.3 13.8 1.0
OD2 A:ASP747 4.4 14.5 1.0
CB A:ASP747 4.4 12.3 1.0
OD2 A:ASP739 4.4 15.5 1.0
O A:PHE738 4.4 11.1 1.0
N A:ASN741 4.5 13.9 1.0
C A:ASP739 4.5 14.2 1.0
N A:ARG746 4.5 14.7 1.0
CB A:LEU745 4.5 14.3 1.0
CB A:ASP743 4.5 14.8 1.0
OE2 A:GLU751 4.6 27.2 1.0
O A:HOH1433 4.6 31.2 1.0
CB A:ASN741 4.7 15.2 1.0
N A:TYR740 4.7 13.2 1.0
CA A:ARG746 4.8 14.2 1.0
N A:TYR742 4.8 15.4 1.0
CA A:ASP743 4.8 14.2 1.0
C A:ASN741 4.9 15.3 1.0
CA A:ASN741 4.9 13.6 1.0
N A:GLY744 4.9 14.8 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 15:43:01 2025

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