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Chlorine 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
Calcium (Ca) 2 atoms
Sodium (Na) 2 atoms
Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7g3c

Go back to Chlorine Binding Sites List in 7g3c
Chlorine binding site 1 out of 3 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 Chlorine with other atoms in the Cl 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:Cl901

b:72.5
occ:1.00
 CL19 A:XKT901 0.0 72.5 1.0
C18 A:XKT901 1.7 60.3 1.0
C17 A:XKT901 2.7 53.0 1.0
C20 A:XKT901 2.7 60.0 1.0
CL21 A:XKT901 3.1 74.6 1.0
CE1 A:PHE249 3.2 62.8 1.0
CE A:LYS248 3.8 53.6 1.0
CZ A:PHE249 3.8 65.2 1.0
CB A:SER81 3.9 37.3 1.0
C16 A:XKT901 4.0 50.0 1.0
C22 A:XKT901 4.0 51.5 1.0
OG A:SER81 4.0 33.8 1.0
CD1 A:PHE249 4.1 63.2 1.0
NZ A:LYS248 4.3 52.7 1.0
CD2 A:LEU78 4.3 32.3 1.0
C15 A:XKT901 4.5 42.6 1.0
CD1 A:LEU78 4.7 36.0 1.0
CD A:LYS248 4.9 52.3 1.0

Chlorine binding site 2 out of 3 in 7g3c

Go back to Chlorine Binding Sites List in 7g3c
Chlorine binding site 2 out of 3 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 Chlorine with other atoms in the Cl 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:Cl901

b:74.6
occ:1.00
 CL21 A:XKT901 0.0 74.6 1.0
C20 A:XKT901 1.8 60.0 1.0
C18 A:XKT901 2.7 60.3 1.0
C22 A:XKT901 2.8 51.5 1.0
CL19 A:XKT901 3.1 72.5 1.0
CE2 A:PHE274 3.9 34.3 1.0
CD2 A:PHE274 3.9 31.1 1.0
CE2 A:PHE210 4.0 29.9 1.0
C17 A:XKT901 4.0 53.0 1.0
C15 A:XKT901 4.1 42.6 1.0
CZ A:PHE210 4.3 27.7 1.0
CE A:LYS248 4.3 53.6 1.0
CZ2 A:TRP254 4.6 29.5 1.0
C16 A:XKT901 4.6 50.0 1.0
CD A:LYS248 4.6 52.3 1.0
CH2 A:TRP254 4.7 32.0 1.0
CZ A:PHE274 4.9 33.0 1.0
CG A:PHE274 5.0 29.4 1.0

Chlorine binding site 3 out of 3 in 7g3c

Go back to Chlorine Binding Sites List in 7g3c
Chlorine binding site 3 out of 3 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl907

b:54.4
occ:1.00
 N A:CYS85 3.6 29.8 1.0
SG A:CYS85 3.7 30.2 1.0
CB A:CYS85 3.7 29.9 1.0
N A:SER84 4.1 36.9 1.0
CA A:SER83 4.1 43.6 1.0
C A:SER83 4.1 42.6 1.0
CD A:LYS80 4.2 37.0 1.0
NZ A:LYS80 4.2 40.9 1.0
CA A:CYS85 4.2 31.1 1.0
O A:CYS85 4.4 30.5 1.0
CA A:LYS80 4.5 33.3 1.0
C A:SER84 4.6 32.4 1.0
O A:CYS79 4.6 34.0 1.0
CE A:LYS80 4.7 39.2 1.0
O A:SER83 4.7 41.7 1.0
C A:CYS85 4.8 32.8 1.0
O A:LYS80 4.8 36.9 1.0
CA A:SER84 4.9 36.5 1.0
CB A:SER83 4.9 48.8 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 16:51:14 2025

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