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Fluorine 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:

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

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 3 in 7g7x

Go back to Fluorine Binding Sites List in 7g7x
Fluorine binding site 1 out of 3 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 Fluorine with other atoms in the F 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:F904

b:19.7
occ:1.00
 F12 A:Y1Q904 0.0 19.7 1.0
C11 A:Y1Q904 1.3 22.0 1.0
F13 A:Y1Q904 2.1 22.3 1.0
F14 A:Y1Q904 2.1 21.9 1.0
C10 A:Y1Q904 2.3 17.3 1.0
C9 A:Y1Q904 2.7 18.7 1.0
N A:ALA217 3.3 13.7 1.0
O A:LEU213 3.3 13.8 1.0
CB A:LEU216 3.5 13.5 1.0
CA A:ALA217 3.5 13.8 1.0
CB A:ALA217 3.5 15.6 1.0
C15 A:Y1Q904 3.6 17.8 1.0
C A:LEU216 3.7 14.0 1.0
C8 A:Y1Q904 4.1 18.1 1.0
CA A:LEU216 4.2 13.2 1.0
O A:LEU216 4.3 14.7 1.0
C A:LEU213 4.4 13.1 1.0
CG A:LEU216 4.7 15.2 1.0
CD1 A:LEU216 4.7 16.7 1.0
C16 A:Y1Q904 4.8 18.0 1.0
CA A:LEU213 4.8 14.0 1.0
CD2 A:PHE273 4.8 16.8 1.0
CE2 A:PHE273 4.9 18.3 1.0
N A:LEU216 4.9 12.9 1.0
N5 A:Y1Q904 4.9 23.1 1.0
C17 A:Y1Q904 5.0 17.5 1.0

Fluorine binding site 2 out of 3 in 7g7x

Go back to Fluorine Binding Sites List in 7g7x
Fluorine binding site 2 out of 3 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 Fluorine with other atoms in the F 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:F904

b:22.3
occ:1.00
 F13 A:Y1Q904 0.0 22.3 1.0
C11 A:Y1Q904 1.3 22.0 1.0
F14 A:Y1Q904 2.1 21.9 1.0
F12 A:Y1Q904 2.1 19.7 1.0
C10 A:Y1Q904 2.3 17.3 1.0
C15 A:Y1Q904 2.9 17.8 1.0
C9 A:Y1Q904 3.5 18.7 1.0
CB A:LEU216 3.6 13.5 1.0
CD1 A:LEU216 3.7 16.7 1.0
CG2 A:ILE167 4.0 17.2 1.0
CG A:LEU216 4.2 15.2 1.0
C16 A:Y1Q904 4.2 18.0 1.0
CB A:SER169 4.5 16.4 1.0
CD2 A:LEU213 4.5 17.7 1.0
O A:LEU213 4.5 13.8 1.0
CG1 A:VAL356 4.7 15.1 1.0
C8 A:Y1Q904 4.7 18.1 1.0
OG A:SER169 4.8 17.5 1.0
CA A:LEU216 4.9 13.2 1.0
C A:LEU216 4.9 14.0 1.0
CD2 A:LEU216 4.9 16.5 1.0
N A:ALA217 4.9 13.7 1.0
C17 A:Y1Q904 5.0 17.5 1.0

Fluorine binding site 3 out of 3 in 7g7x

Go back to Fluorine Binding Sites List in 7g7x
Fluorine binding site 3 out of 3 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 Fluorine with other atoms in the F binding site number 3 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:F904

b:21.9
occ:1.00
 F14 A:Y1Q904 0.0 21.9 1.0
C11 A:Y1Q904 1.3 22.0 1.0
F13 A:Y1Q904 2.1 22.3 1.0
F12 A:Y1Q904 2.1 19.7 1.0
C10 A:Y1Q904 2.3 17.3 1.0
C15 A:Y1Q904 3.0 17.8 1.0
C9 A:Y1Q904 3.3 18.7 1.0
CD1 A:ILE167 3.6 17.6 1.0
CG2 A:ILE167 3.6 17.2 1.0
CE2 A:PHE273 3.6 18.3 1.0
CD2 A:PHE273 3.8 16.8 1.0
CB A:ILE167 4.3 15.7 1.0
C16 A:Y1Q904 4.3 18.0 1.0
CG1 A:ILE167 4.4 16.1 1.0
C8 A:Y1Q904 4.5 18.1 1.0
CB A:ALA304 4.7 15.1 1.0
CZ A:PHE273 4.8 19.3 1.0
CB A:LEU216 4.9 13.5 1.0
C17 A:Y1Q904 4.9 17.5 1.0
CE A:MET512 5.0 15.1 1.0
CA A:ALA217 5.0 13.8 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 18:05:15 2025

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