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Calcium in PDB 7g3c: Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm, PDB code: 7g3c 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) 45.73 / 1.68
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.71, 91.46, 119.21, 90, 90, 90
R / Rfree (%) 17.3 / 20.5

Other elements in 7g3c:

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm also contains other interesting chemical elements:

Fluorine (F) 1 atom
Sodium (Na) 2 atoms
Zinc (Zn) 1 atom
Chlorine (Cl) 3 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm (pdb code 7g3c). 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 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm, PDB code: 7g3c:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g3c

Go back to Calcium Binding Sites List in 7g3c
Calcium binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 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 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca906

b:18.0
occ:1.00
 OD1 A:ASP171 1.9 20.9 1.0
OG1 A:THR209 1.9 19.9 1.0
OD2 A:ASP358 2.1 18.1 1.0
NE2 A:HIS359 2.2 16.8 1.0
CG A:ASP171 2.7 21.6 1.0
CB A:THR209 2.9 19.5 1.0
OD2 A:ASP171 3.0 26.9 1.0
CG A:ASP358 3.0 17.8 1.0
CD2 A:HIS359 3.1 15.6 1.0
CE1 A:HIS359 3.1 16.8 1.0
OD1 A:ASP358 3.3 16.6 1.0
CG2 A:THR209 3.3 22.7 1.0
CA A:THR209 3.4 17.4 1.0
O1 A:SO4903 3.7 53.6 1.0
O A:HOH1040 3.8 36.8 1.0
N A:THR209 3.9 16.4 1.0
CB A:ASP171 4.0 19.4 1.0
OD1 A:ASP311 4.0 21.0 1.0
N A:GLY172 4.1 16.0 1.0
ND1 A:HIS359 4.1 16.9 1.0
CG A:HIS359 4.1 16.0 1.0
O A:HOH1005 4.2 24.8 1.0
CA A:ASP171 4.2 18.5 1.0
CB A:ASP358 4.3 17.1 1.0
CG A:ASP311 4.4 20.5 1.0
CE1 A:HIS474 4.4 18.8 1.0
C A:ASP171 4.5 17.4 1.0
ZN A:ZN908 4.6 20.1 1.0
NE2 A:HIS474 4.6 19.0 1.0
C A:LYS208 4.7 17.8 1.0
C A:THR209 4.7 17.2 1.0
CB A:ASP311 4.8 19.3 1.0
OD2 A:ASP311 4.9 23.8 1.0
CA A:GLY172 5.0 16.8 1.0

Calcium binding site 2 out of 2 in 7g3c

Go back to Calcium Binding Sites List in 7g3c
Calcium binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 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 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca910

b:16.2
occ:1.00
 OD1 A:ASP747 2.2 18.8 1.0
OD1 A:ASP739 2.3 15.8 1.0
O A:LEU745 2.3 16.1 1.0
OD1 A:ASN741 2.3 20.7 1.0
O A:HOH1381 2.3 21.0 1.0
OD1 A:ASP743 2.4 18.5 1.0
CG A:ASP743 3.3 19.7 1.0
CG A:ASN741 3.4 21.2 1.0
CG A:ASP739 3.4 16.5 1.0
C A:LEU745 3.5 16.0 1.0
CG A:ASP747 3.5 17.8 1.0
OD2 A:ASP743 3.7 21.9 1.0
ND2 A:ASN741 3.8 23.9 1.0
N A:ASP747 4.0 16.2 1.0
CA A:ASP739 4.0 15.2 1.0
C A:ARG746 4.0 17.7 1.0
N A:LEU745 4.1 16.1 1.0
CA A:ASP747 4.1 16.7 1.0
O A:ARG746 4.2 16.9 1.0
CB A:ASP739 4.2 16.4 1.0
CA A:LEU745 4.2 16.1 1.0
N A:ASP743 4.3 17.4 1.0
OD2 A:ASP739 4.4 15.9 1.0
OD2 A:ASP747 4.4 20.2 1.0
CB A:ASP747 4.4 16.3 1.0
O A:PHE738 4.5 15.7 1.0
N A:ASN741 4.5 18.4 1.0
C A:ASP739 4.5 16.8 1.0
CB A:LEU745 4.5 17.7 1.0
N A:ARG746 4.5 17.1 1.0
CB A:ASP743 4.5 19.1 1.0
OE2 A:GLU751 4.6 29.8 1.0
CB A:ASN741 4.7 19.2 1.0
N A:TYR740 4.7 16.8 1.0
CA A:ARG746 4.7 17.7 1.0
O A:HOH1352 4.7 31.1 1.0
N A:TYR742 4.8 19.2 1.0
CA A:ASP743 4.8 18.0 1.0
C A:ASN741 4.8 19.6 1.0
CA A:ASN741 4.9 19.4 1.0
N A:GLY744 4.9 17.8 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 15:36:57 2025

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