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Calcium in PDB 7g7v: Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm, PDB code: 7g7v 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) 48.64 / 1.62
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.307, 92.43, 119.114, 90, 90, 90
R / Rfree (%) 18 / 21.5

Other elements in 7g7v:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Zinc (Zn) 1 atom
Chlorine (Cl) 1 atom
Sodium (Na) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm (pdb code 7g7v). 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-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm, PDB code: 7g7v:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g7v

Go back to Calcium Binding Sites List in 7g7v
Calcium binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 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-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca901

b:14.7
occ:1.00
 OG1 A:THR209 1.9 19.0 1.0
OD1 A:ASP171 2.0 20.8 1.0
OD2 A:ASP358 2.0 18.6 1.0
NE2 A:HIS359 2.1 18.4 1.0
O A:HOH1002 2.3 42.5 1.0
CG A:ASP171 2.6 19.0 1.0
OD2 A:ASP171 2.7 22.6 1.0
CB A:THR209 3.0 18.0 1.0
CG A:ASP358 3.0 17.2 1.0
CD2 A:HIS359 3.0 16.7 1.0
CE1 A:HIS359 3.1 16.7 1.0
OD1 A:ASP358 3.3 16.0 1.0
CA A:THR209 3.4 16.1 1.0
CG2 A:THR209 3.5 19.1 1.0
O A:HOH1428 3.8 35.5 1.0
N A:THR209 3.8 15.8 1.0
CB A:ASP171 4.0 16.9 1.0
O A:HOH1104 4.1 23.1 1.0
OD1 A:ASP311 4.1 22.9 1.0
ND1 A:HIS359 4.2 18.9 1.0
CG A:HIS359 4.2 16.1 1.0
N A:GLY172 4.2 16.9 1.0
CA A:ASP171 4.4 16.4 1.0
CB A:ASP358 4.4 16.2 1.0
CE1 A:HIS474 4.4 19.1 1.0
CG A:ASP311 4.4 18.9 1.0
ZN A:ZN905 4.5 21.5 1.0
O A:HOH1494 4.5 33.6 1.0
NE2 A:HIS474 4.7 18.6 1.0
C A:ASP171 4.7 18.0 1.0
C A:LYS208 4.7 16.3 1.0
C A:THR209 4.8 17.0 1.0
CB A:ASP311 4.8 18.6 1.0
OD2 A:ASP311 4.9 23.2 1.0

Calcium binding site 2 out of 2 in 7g7v

Go back to Calcium Binding Sites List in 7g7v
Calcium binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 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-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca907

b:16.8
occ:1.00
 O A:HOH1437 2.3 21.4 1.0
OD1 A:ASP747 2.3 20.2 1.0
OD1 A:ASP739 2.3 16.4 1.0
OD1 A:ASN741 2.3 18.2 1.0
O A:LEU745 2.3 16.8 1.0
OD1 A:ASP743 2.4 18.7 1.0
CG A:ASP743 3.4 19.7 1.0
CG A:ASN741 3.4 21.1 1.0
C A:LEU745 3.5 16.4 1.0
CG A:ASP739 3.5 16.8 1.0
CG A:ASP747 3.5 17.1 1.0
OD2 A:ASP743 3.7 20.5 1.0
ND2 A:ASN741 3.9 22.0 1.0
CA A:ASP739 4.0 14.1 1.0
N A:ASP747 4.0 16.0 1.0
C A:ARG746 4.1 16.0 1.0
N A:LEU745 4.1 16.4 1.0
CA A:ASP747 4.1 15.2 1.0
O A:ARG746 4.2 17.0 1.0
CB A:ASP739 4.2 15.5 1.0
N A:ASP743 4.2 16.5 1.0
CA A:LEU745 4.2 17.2 1.0
OD2 A:ASP739 4.4 16.3 1.0
CB A:ASP747 4.4 15.7 1.0
OD2 A:ASP747 4.4 18.4 1.0
CB A:LEU745 4.5 16.2 1.0
C A:ASP739 4.5 16.5 1.0
N A:ASN741 4.5 17.0 1.0
N A:ARG746 4.5 16.7 1.0
O A:PHE738 4.5 15.5 1.0
CB A:ASP743 4.5 18.1 1.0
OE2 A:GLU751 4.5 26.8 1.0
N A:TYR740 4.7 15.2 1.0
O A:HOH1268 4.7 28.6 1.0
CB A:ASN741 4.7 17.6 1.0
CA A:ARG746 4.7 15.8 1.0
N A:TYR742 4.8 16.3 1.0
CA A:ASP743 4.8 17.2 1.0
C A:ASN741 4.9 17.3 1.0
CA A:ASN741 4.9 18.1 1.0
N A:GLY744 4.9 16.9 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: Wed Jul 9 22:39:56 2025

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