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Calcium in PDB 7g7x: Crystal Structure of Rat Autotaxin in Complex with N-Methyl-3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-[2-(4- Sulfamoylphenoxy)Ethyl]Propanamide, I.E. Smiles CC1=Nn(N=N1) CC1CC(C(F)(F)F)CCC1CCC(=O)N(CCOC1CCC(CC1)S(=O)(=O)N)C with IC50=0.259045 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-Methyl-3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-[2-(4- Sulfamoylphenoxy)Ethyl]Propanamide, I.E. Smiles CC1=Nn(N=N1) CC1CC(C(F)(F)F)CCC1CCC(=O)N(CCOC1CCC(CC1)S(=O)(=O)N)C with IC50=0.259045 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-Methyl-3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-[2-(4- Sulfamoylphenoxy)Ethyl]Propanamide, I.E. Smiles CC1=Nn(N=N1) CC1CC(C(F)(F)F)CCC1CCC(=O)N(CCOC1CCC(CC1)S(=O)(=O)N)C with IC50=0.259045 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with N-Methyl-3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-[2-(4- Sulfamoylphenoxy)Ethyl]Propanamide, I.E. Smiles CC1=Nn(N=N1) CC1CC(C(F)(F)F)CCC1CCC(=O)N(CCOC1CCC(CC1)S(=O)(=O)N)C with IC50=0.259045 Microm, PDB code: 7g7x was solved by M.Stihle, J.Benz, D.Hunziker, P.Mattei, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.93 / 1.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.83, 91.74, 119.05, 90, 90, 90
R / Rfree (%) 17.3 / 20.1

Other elements in 7g7x:

The structure of Crystal Structure of Rat Autotaxin in Complex with N-Methyl-3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-[2-(4- Sulfamoylphenoxy)Ethyl]Propanamide, I.E. Smiles CC1=Nn(N=N1) CC1CC(C(F)(F)F)CCC1CCC(=O)N(CCOC1CCC(CC1)S(=O)(=O)N)C with IC50=0.259045 Microm also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Potassium (K) 1 atom
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-Methyl-3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-[2-(4- Sulfamoylphenoxy)Ethyl]Propanamide, I.E. Smiles CC1=Nn(N=N1) CC1CC(C(F)(F)F)CCC1CCC(=O)N(CCOC1CCC(CC1)S(=O)(=O)N)C with IC50=0.259045 Microm (pdb code 7g7x). 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-Methyl-3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-[2-(4- Sulfamoylphenoxy)Ethyl]Propanamide, I.E. Smiles CC1=Nn(N=N1) CC1CC(C(F)(F)F)CCC1CCC(=O)N(CCOC1CCC(CC1)S(=O)(=O)N)C with IC50=0.259045 Microm, PDB code: 7g7x:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g7x

Go back to Calcium Binding Sites List in 7g7x
Calcium binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with N-Methyl-3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-[2-(4- Sulfamoylphenoxy)Ethyl]Propanamide, I.E. Smiles CC1=Nn(N=N1) CC1CC(C(F)(F)F)CCC1CCC(=O)N(CCOC1CCC(CC1)S(=O)(=O)N)C with IC50=0.259045 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-Methyl-3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-[2-(4- Sulfamoylphenoxy)Ethyl]Propanamide, I.E. Smiles CC1=Nn(N=N1) CC1CC(C(F)(F)F)CCC1CCC(=O)N(CCOC1CCC(CC1)S(=O)(=O)N)C with IC50=0.259045 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca901

b:34.8
occ:1.00
 OD1 A:ASP171 1.7 20.9 1.0
OG1 A:THR209 1.9 18.8 1.0
NE2 A:HIS359 2.1 15.5 1.0
OD2 A:ASP358 2.3 17.4 1.0
CG A:ASP171 2.8 21.4 1.0
CB A:THR209 2.9 17.5 1.0
CE1 A:HIS359 2.9 15.9 1.0
CD2 A:HIS359 3.1 15.6 1.0
CG A:ASP358 3.1 15.8 1.0
CG2 A:THR209 3.2 19.2 1.0
OD2 A:ASP171 3.3 26.9 1.0
CA A:THR209 3.4 15.0 1.0
OD1 A:ASP358 3.4 13.9 1.0
O A:HOH1004 3.6 33.4 1.0
N A:THR209 3.9 14.2 1.0
CB A:ASP171 3.9 17.1 1.0
OD2 A:ASP311 4.0 18.8 1.0
ND1 A:HIS359 4.0 16.2 1.0
N A:GLY172 4.1 14.2 1.0
CG A:HIS359 4.1 15.5 1.0
CA A:ASP171 4.2 15.0 1.0
O A:HOH1001 4.4 26.0 1.0
CB A:ASP358 4.4 14.5 1.0
CE1 A:HIS474 4.4 17.3 1.0
CG A:ASP311 4.4 16.4 1.0
C A:ASP171 4.5 15.8 1.0
O A:HOH1496 4.5 27.2 1.0
ZN A:ZN906 4.6 18.6 1.0
C A:THR209 4.7 15.2 1.0
NE2 A:HIS474 4.7 15.6 1.0
C A:LYS208 4.8 15.7 1.0
CB A:ASP311 4.8 16.0 1.0
OH A:TYR306 4.9 24.5 1.0
CA A:GLY172 5.0 14.6 1.0
OD1 A:ASP311 5.0 19.3 1.0

Calcium binding site 2 out of 2 in 7g7x

Go back to Calcium Binding Sites List in 7g7x
Calcium binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with N-Methyl-3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-[2-(4- Sulfamoylphenoxy)Ethyl]Propanamide, I.E. Smiles CC1=Nn(N=N1) CC1CC(C(F)(F)F)CCC1CCC(=O)N(CCOC1CCC(CC1)S(=O)(=O)N)C with IC50=0.259045 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-Methyl-3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-[2-(4- Sulfamoylphenoxy)Ethyl]Propanamide, I.E. Smiles CC1=Nn(N=N1) CC1CC(C(F)(F)F)CCC1CCC(=O)N(CCOC1CCC(CC1)S(=O)(=O)N)C with IC50=0.259045 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca908

b:14.7
occ:1.00
 O A:LEU745 2.3 14.7 1.0
OD1 A:ASP739 2.3 13.2 1.0
OD1 A:ASP747 2.3 15.5 1.0
O A:HOH1451 2.3 18.8 1.0
OD1 A:ASP743 2.3 15.6 1.0
OD1 A:ASN741 2.3 16.4 1.0
CG A:ASP743 3.3 15.1 1.0
CG A:ASN741 3.4 18.6 1.0
CG A:ASP739 3.4 13.7 1.0
C A:LEU745 3.4 13.8 1.0
CG A:ASP747 3.5 15.3 1.0
OD2 A:ASP743 3.7 17.7 1.0
ND2 A:ASN741 3.8 23.3 1.0
N A:ASP747 3.9 14.0 1.0
CA A:ASP739 3.9 13.5 1.0
C A:ARG746 4.0 16.3 1.0
CA A:ASP747 4.1 14.4 1.0
N A:LEU745 4.1 13.6 1.0
CB A:ASP739 4.2 13.5 1.0
O A:ARG746 4.2 15.1 1.0
CA A:LEU745 4.2 14.5 1.0
N A:ASP743 4.3 14.4 1.0
OD2 A:ASP739 4.4 14.5 1.0
CB A:ASP747 4.4 14.8 1.0
OD2 A:ASP747 4.4 17.5 1.0
O A:PHE738 4.4 13.8 1.0
N A:ARG746 4.5 13.8 1.0
C A:ASP739 4.5 14.7 1.0
CB A:LEU745 4.5 14.9 1.0
N A:ASN741 4.5 14.8 1.0
CB A:ASP743 4.5 13.8 1.0
OE2 A:GLU751 4.6 24.1 1.0
CB A:ASN741 4.7 16.0 1.0
O A:HOH1372 4.7 24.2 1.0
CA A:ARG746 4.7 13.9 1.0
N A:TYR740 4.7 13.5 1.0
N A:TYR742 4.7 14.7 1.0
CA A:ASP743 4.8 13.8 1.0
C A:ASN741 4.9 14.6 1.0
CA A:ASN741 4.9 15.7 1.0
N A:GLY744 4.9 14.2 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 16:05:08 2025

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