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Calcium in PDB 7g45: Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm, PDB code: 7g45 was solved by M.Stihle, J.Benz, D.Hunziker, H.Richter, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.78 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.998, 91.473, 119.855, 90, 90, 90
R / Rfree (%) 23.8 / 27.1

Other elements in 7g45:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms
Zinc (Zn) 1 atom
Potassium (K) 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 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm (pdb code 7g45). 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 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm, PDB code: 7g45:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g45

Go back to Calcium Binding Sites List in 7g45
Calcium binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 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 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca905

b:14.1
occ:1.00
 O A:LEU745 2.3 12.5 1.0
OD1 A:ASP739 2.3 12.3 1.0
OD1 A:ASP743 2.4 15.7 1.0
OD1 A:ASP747 2.4 14.9 1.0
OD1 A:ASN741 2.4 14.3 1.0
O A:HOH1379 2.4 16.3 1.0
CG A:ASP743 3.3 14.9 1.0
C A:LEU745 3.5 13.6 1.0
CG A:ASN741 3.5 15.1 1.0
CG A:ASP739 3.5 12.4 1.0
CG A:ASP747 3.6 14.4 1.0
OD2 A:ASP743 3.7 15.4 1.0
N A:ASP747 3.9 14.2 1.0
ND2 A:ASN741 3.9 15.1 1.0
CA A:ASP739 4.0 11.9 1.0
C A:ARG746 4.0 14.1 1.0
N A:LEU745 4.1 12.5 1.0
CA A:ASP747 4.1 14.4 1.0
O A:ARG746 4.2 14.2 1.0
CA A:LEU745 4.2 12.8 1.0
CB A:ASP739 4.2 12.5 1.0
N A:ASP743 4.3 14.5 1.0
OD2 A:ASP739 4.4 12.6 1.0
O A:PHE738 4.4 11.3 1.0
CB A:LEU745 4.4 13.8 1.0
OD2 A:ASP747 4.4 14.6 1.0
CB A:ASP747 4.5 14.3 1.0
C A:ASP739 4.5 12.5 1.0
N A:ARG746 4.5 13.2 1.0
N A:ASN741 4.5 15.0 1.0
CB A:ASP743 4.5 14.2 1.0
OE2 A:GLU751 4.7 25.1 1.0
CA A:ARG746 4.7 14.3 1.0
N A:TYR740 4.7 12.8 1.0
CB A:ASN741 4.8 15.4 1.0
N A:TYR742 4.8 16.0 1.0
O A:HOH1375 4.8 26.5 1.0
N A:GLY744 4.8 13.2 1.0
CA A:ASP743 4.8 14.1 1.0
C A:ASN741 4.9 15.7 1.0
CA A:ASN741 4.9 15.4 1.0

Calcium binding site 2 out of 2 in 7g45

Go back to Calcium Binding Sites List in 7g45
Calcium binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 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 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca908

b:15.6
occ:1.00
 OG1 A:THR209 1.9 16.2 1.0
OD1 A:ASP171 1.9 17.7 1.0
NE2 A:HIS359 2.1 12.3 1.0
OD2 A:ASP358 2.2 17.1 1.0
CG A:ASP171 2.6 16.6 1.0
OD2 A:ASP171 2.7 19.3 1.0
CE1 A:HIS359 3.0 12.8 1.0
CB A:THR209 3.0 16.8 1.0
CG A:ASP358 3.1 15.3 1.0
CD2 A:HIS359 3.1 13.1 1.0
OD1 A:ASP358 3.2 15.0 1.0
O A:HOH1132 3.4 35.5 1.0
CG2 A:THR209 3.5 16.5 1.0
CA A:THR209 3.5 16.9 1.0
N A:THR209 3.9 16.8 1.0
CB A:ASP171 4.0 15.6 1.0
ND1 A:HIS359 4.1 13.1 1.0
OD1 A:ASP311 4.1 15.6 1.0
CG A:HIS359 4.2 13.0 1.0
N A:GLY172 4.2 14.0 1.0
CE1 A:HIS474 4.3 12.0 1.0
CG A:ASP311 4.3 16.2 1.0
O A:HOH1002 4.3 21.0 1.0
O A:HOH1431 4.4 33.4 1.0
CA A:ASP171 4.4 15.2 1.0
ZN A:ZN903 4.4 18.1 1.0
CB A:ASP358 4.5 14.3 1.0
NE2 A:HIS474 4.5 12.8 1.0
OD2 A:ASP311 4.6 17.5 1.0
C A:ASP171 4.7 14.6 1.0
CB A:ASP311 4.7 16.4 1.0
C A:LYS208 4.7 17.8 1.0
C A:THR209 4.8 17.9 1.0
CA A:GLY172 5.0 13.3 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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