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Calcium in PDB 7g44: Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-1,3,3A,4, 6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@@H]1CN(C2)C(=O)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-1,3,3A,4, 6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@@H]1CN(C2)C(=O)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-1,3,3A,4, 6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@@H]1CN(C2)C(=O)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-1,3,3A,4, 6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@@H]1CN(C2)C(=O)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm, PDB code: 7g44 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) 45.85 / 1.77
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.798, 91.706, 119.736, 90, 90, 90
R / Rfree (%) 18.9 / 22.6

Other elements in 7g44:

The structure of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-1,3,3A,4, 6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@@H]1CN(C2)C(=O)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Chlorine (Cl) 5 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-1,3,3A,4, 6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@@H]1CN(C2)C(=O)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm (pdb code 7g44). 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 (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-1,3,3A,4, 6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@@H]1CN(C2)C(=O)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm, PDB code: 7g44:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g44

Go back to Calcium Binding Sites List in 7g44
Calcium binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-1,3,3A,4, 6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@@H]1CN(C2)C(=O)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 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 (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-1,3,3A,4, 6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@@H]1CN(C2)C(=O)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca903

b:20.3
occ:1.00
 OD1 A:ASP171 2.0 18.3 1.0
OG1 A:THR209 2.0 16.4 1.0
NE2 A:HIS359 2.1 13.7 1.0
OD2 A:ASP358 2.2 16.1 1.0
CG A:ASP171 2.6 19.3 1.0
OD2 A:ASP171 2.6 27.3 1.0
CB A:THR209 2.9 16.8 1.0
CE1 A:HIS359 3.0 12.7 1.0
CG A:ASP358 3.0 13.5 1.0
CD2 A:HIS359 3.1 13.0 1.0
CG2 A:THR209 3.1 17.6 1.0
OD1 A:ASP358 3.3 13.8 1.0
CA A:THR209 3.4 11.3 1.0
N32 A:YF0901 3.8 34.0 1.0
CB A:ASP171 3.9 14.7 1.0
N A:THR209 3.9 11.1 1.0
OD1 A:ASP311 4.0 19.8 1.0
ND1 A:HIS359 4.0 10.1 1.0
N A:GLY172 4.1 13.8 1.0
CG A:HIS359 4.1 10.2 1.0
CA A:ASP171 4.3 11.6 1.0
CG A:ASP311 4.3 15.3 1.0
CE1 A:HIS474 4.4 16.1 1.0
CB A:ASP358 4.4 13.2 1.0
ZN A:ZN902 4.6 13.5 1.0
C A:ASP171 4.6 14.3 1.0
NE2 A:HIS474 4.6 13.0 1.0
C A:THR209 4.7 12.0 1.0
CB A:ASP311 4.7 12.8 1.0
C A:LYS208 4.8 16.0 1.0
C27 A:YF0901 4.8 38.4 1.0
OD2 A:ASP311 4.8 16.1 1.0
C28 A:YF0901 4.9 38.6 1.0
S31 A:YF0901 4.9 38.5 1.0
CA A:GLY172 5.0 10.5 1.0
O A:HOH1001 5.0 21.9 1.0

Calcium binding site 2 out of 2 in 7g44

Go back to Calcium Binding Sites List in 7g44
Calcium binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-1,3,3A,4, 6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@@H]1CN(C2)C(=O)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 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 (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-1,3,3A,4, 6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@@H]1CN(C2)C(=O)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca904

b:11.7
occ:1.00
 O A:LEU745 2.3 11.1 1.0
OD1 A:ASN741 2.3 12.1 1.0
OD1 A:ASP747 2.3 11.6 1.0
O A:HOH1495 2.3 14.4 1.0
OD1 A:ASP743 2.3 11.5 1.0
OD1 A:ASP739 2.4 9.9 1.0
CG A:ASP743 3.3 15.4 1.0
CG A:ASN741 3.4 18.7 1.0
C A:LEU745 3.4 9.6 1.0
CG A:ASP739 3.5 10.4 1.0
CG A:ASP747 3.6 13.8 1.0
OD2 A:ASP743 3.7 16.5 1.0
ND2 A:ASN741 3.9 18.1 1.0
N A:ASP747 4.0 11.8 1.0
CA A:ASP739 4.0 9.2 1.0
C A:ARG746 4.0 12.0 1.0
N A:LEU745 4.1 11.0 1.0
O A:ARG746 4.1 10.4 1.0
CA A:ASP747 4.1 12.7 1.0
CA A:LEU745 4.2 8.5 1.0
CB A:ASP739 4.2 7.6 1.0
N A:ASP743 4.3 13.9 1.0
OD2 A:ASP747 4.4 14.2 1.0
OD2 A:ASP739 4.4 12.7 1.0
N A:ARG746 4.4 10.8 1.0
CB A:LEU745 4.5 11.1 1.0
O A:PHE738 4.5 10.2 1.0
C A:ASP739 4.5 11.9 1.0
N A:ASN741 4.5 11.9 1.0
CB A:ASP747 4.5 10.6 1.0
CB A:ASP743 4.5 13.6 1.0
OE2 A:GLU751 4.6 22.8 1.0
CA A:ARG746 4.6 10.0 0.5
CA A:ARG746 4.7 10.0 0.5
N A:TYR740 4.7 9.7 1.0
O A:HOH1429 4.7 23.2 1.0
CB A:ASN741 4.7 15.0 1.0
N A:TYR742 4.7 13.1 1.0
CA A:ASP743 4.8 10.8 1.0
C A:ASN741 4.8 13.3 1.0
CA A:ASN741 4.9 12.0 1.0
N A:GLY744 4.9 12.8 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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