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Fluorine in PDB 7g7y: Crystal Structure of Rat Autotaxin in Complex with 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 Microm, PDB code: 7g7y 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) 43.47 / 1.73
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.785, 92.741, 120.838, 90, 90, 90
R / Rfree (%) 18.1 / 21.6

Other elements in 7g7y:

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 Microm also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Rat Autotaxin in Complex with 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 Microm (pdb code 7g7y). 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 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 Microm, PDB code: 7g7y:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7g7y

Go back to Fluorine Binding Sites List in 7g7y
Fluorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 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 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F904

b:28.2
occ:1.00
 F12 A:XLE904 0.0 28.2 1.0
C11 A:XLE904 1.3 27.1 1.0
F14 A:XLE904 2.1 28.7 1.0
F13 A:XLE904 2.1 26.0 1.0
C10 A:XLE904 2.4 23.3 1.0
C15 A:XLE904 3.0 23.0 1.0
C9 A:XLE904 3.4 24.0 1.0
CG2 A:ILE167 3.6 20.0 1.0
CD1 A:ILE167 3.7 21.8 1.0
CE2 A:PHE273 3.8 23.8 1.0
CD2 A:PHE273 4.0 21.6 1.0
CB A:ILE167 4.3 19.5 1.0
C16 A:XLE904 4.3 22.6 1.0
CG1 A:ILE167 4.4 19.2 1.0
C8 A:XLE904 4.6 23.4 1.0
CB A:ALA304 4.8 20.4 1.0
CB A:LEU216 4.9 19.3 1.0
CE A:MET512 5.0 22.9 1.0
C17 A:XLE904 5.0 23.3 1.0

Fluorine binding site 2 out of 3 in 7g7y

Go back to Fluorine Binding Sites List in 7g7y
Fluorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 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 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F904

b:26.0
occ:1.00
 F13 A:XLE904 0.0 26.0 1.0
C11 A:XLE904 1.3 27.1 1.0
F12 A:XLE904 2.1 28.2 1.0
F14 A:XLE904 2.1 28.7 1.0
C10 A:XLE904 2.4 23.3 1.0
C9 A:XLE904 2.8 24.0 1.0
N A:ALA217 3.3 17.6 1.0
O A:LEU213 3.4 19.2 1.0
CA A:ALA217 3.5 18.3 1.0
CB A:ALA217 3.5 20.2 1.0
CB A:LEU216 3.6 19.3 1.0
C15 A:XLE904 3.6 23.0 1.0
C A:LEU216 3.7 19.0 1.0
C8 A:XLE904 4.2 23.4 1.0
CA A:LEU216 4.2 18.5 1.0
O A:LEU216 4.3 19.6 1.0
C A:LEU213 4.5 16.6 1.0
C16 A:XLE904 4.8 22.6 1.0
CG A:LEU216 4.8 21.5 1.0
CD2 A:PHE273 4.9 21.6 1.0
CD1 A:LEU216 4.9 22.0 1.0
CE2 A:PHE273 4.9 23.8 1.0
CA A:LEU213 4.9 16.9 1.0
N A:LEU216 5.0 15.8 1.0

Fluorine binding site 3 out of 3 in 7g7y

Go back to Fluorine Binding Sites List in 7g7y
Fluorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 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 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F904

b:28.7
occ:1.00
 F14 A:XLE904 0.0 28.7 1.0
C11 A:XLE904 1.3 27.1 1.0
F12 A:XLE904 2.1 28.2 1.0
F13 A:XLE904 2.1 26.0 1.0
C10 A:XLE904 2.4 23.3 1.0
C15 A:XLE904 2.9 23.0 1.0
C9 A:XLE904 3.5 24.0 1.0
CB A:LEU216 3.7 19.3 1.0
CD1 A:LEU216 3.9 22.0 1.0
CG2 A:ILE167 4.0 20.0 1.0
C16 A:XLE904 4.2 22.6 1.0
CG A:LEU216 4.3 21.5 1.0
CB A:SER169 4.5 21.6 1.0
O A:LEU213 4.5 19.2 1.0
CD2 A:LEU213 4.6 22.3 1.0
C8 A:XLE904 4.7 23.4 1.0
CG1 A:VAL356 4.8 19.3 1.0
CA A:LEU216 4.9 18.5 1.0
C A:LEU216 4.9 19.0 1.0
OG A:SER169 4.9 26.6 1.0
N A:ALA217 4.9 17.6 1.0
C17 A:XLE904 5.0 23.3 1.0
CD2 A:LEU216 5.0 22.1 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: Tue Jul 15 20:06:52 2025

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