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Fluorine in PDB 7g7h: Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm, PDB code: 7g7h 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) 48.42 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.797, 91.443, 118.645, 90, 90, 90
R / Rfree (%) 18.2 / 21.7

Other elements in 7g7h:

The structure of Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm also contains other interesting chemical elements:

Potassium (K) 1 atom
Chlorine (Cl) 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 (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm (pdb code 7g7h). 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 (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm, PDB code: 7g7h:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7g7h

Go back to Fluorine Binding Sites List in 7g7h
Fluorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 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 (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:26.4
occ:1.00
 F12 A:XR6902 0.0 26.4 1.0
C11 A:XR6902 1.3 26.8 1.0
F13 A:XR6902 2.0 28.1 1.0
F14 A:XR6902 2.0 27.0 1.0
C10 A:XR6902 2.4 25.4 1.0
C15 A:XR6902 2.8 28.3 1.0
CB A:LEU216 3.4 19.4 1.0
C9 A:XR6902 3.5 23.6 1.0
CD1 A:LEU216 3.8 22.8 1.0
CG2 A:ILE167 4.0 19.5 1.0
CG A:LEU216 4.2 20.2 1.0
C16 A:XR6902 4.2 26.3 1.0
O A:LEU213 4.4 20.7 1.0
CD2 A:LEU213 4.6 24.5 1.0
CB A:SER169 4.6 26.9 1.0
C8 A:XR6902 4.7 23.7 1.0
CA A:LEU216 4.7 19.2 1.0
N A:ALA217 4.7 18.9 1.0
C A:LEU216 4.7 20.8 1.0
CG1 A:VAL356 4.8 20.8 1.0
C17 A:XR6902 4.9 25.7 1.0
CD2 A:LEU216 5.0 21.1 1.0

Fluorine binding site 2 out of 3 in 7g7h

Go back to Fluorine Binding Sites List in 7g7h
Fluorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 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 (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:28.1
occ:1.00
 F13 A:XR6902 0.0 28.1 1.0
C11 A:XR6902 1.3 26.8 1.0
F12 A:XR6902 2.0 26.4 1.0
F14 A:XR6902 2.1 27.0 1.0
C10 A:XR6902 2.4 25.4 1.0
C15 A:XR6902 3.0 28.3 1.0
C9 A:XR6902 3.4 23.6 1.0
CD1 A:ILE167 3.6 21.9 1.0
CE2 A:PHE273 3.6 30.3 1.0
CG2 A:ILE167 3.7 19.5 1.0
CD2 A:PHE273 3.7 25.8 1.0
CB A:ILE167 4.2 22.4 1.0
C16 A:XR6902 4.3 26.3 1.0
CG1 A:ILE167 4.4 21.7 1.0
CB A:ALA304 4.5 24.3 1.0
C8 A:XR6902 4.6 23.7 1.0
CB A:LEU216 4.8 19.4 1.0
CZ A:PHE273 4.9 30.8 1.0
CE A:MET512 5.0 27.4 1.0
C17 A:XR6902 5.0 25.7 1.0
N A:ALA217 5.0 18.9 1.0
CA A:ALA217 5.0 20.4 1.0

Fluorine binding site 3 out of 3 in 7g7h

Go back to Fluorine Binding Sites List in 7g7h
Fluorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 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 (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:27.0
occ:1.00
 F14 A:XR6902 0.0 27.0 1.0
C11 A:XR6902 1.3 26.8 1.0
F12 A:XR6902 2.0 26.4 1.0
F13 A:XR6902 2.1 28.1 1.0
C10 A:XR6902 2.3 25.4 1.0
C9 A:XR6902 2.7 23.6 1.0
N A:ALA217 3.2 18.9 1.0
O A:LEU213 3.3 20.7 1.0
CA A:ALA217 3.5 20.4 1.0
CB A:ALA217 3.5 19.2 1.0
CB A:LEU216 3.5 19.4 1.0
C15 A:XR6902 3.6 28.3 1.0
C A:LEU216 3.7 20.8 1.0
C8 A:XR6902 4.1 23.7 1.0
CA A:LEU216 4.2 19.2 1.0
O A:LEU216 4.3 21.7 1.0
C A:LEU213 4.4 19.6 1.0
CD2 A:PHE273 4.6 25.8 1.0
C16 A:XR6902 4.7 26.3 1.0
CE2 A:PHE273 4.8 30.3 1.0
CG A:LEU216 4.8 20.2 1.0
CA A:LEU213 4.9 20.8 1.0
CD1 A:LEU216 4.9 22.8 1.0
C17 A:XR6902 5.0 25.7 1.0
C A:ALA217 5.0 20.3 1.0
CZ3 A:TRP260 5.0 24.0 1.0
N A:LEU216 5.0 18.3 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 18:05:16 2025

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