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Fluorine in PDB 7g4l: Crystal Structure of Rat Autotaxin in Complex with N-[2-Amino-4-[3-[4- (Trifluoromethyl)Phenyl]Propanoyl]Phenyl]Acetamide, I.E. Smiles C1C(Ccc(C1N)Nc(=O)C)C(=O)CCC1CCC(CC1)C(F)(F)F with IC50=0.529423 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-[2-Amino-4-[3-[4- (Trifluoromethyl)Phenyl]Propanoyl]Phenyl]Acetamide, I.E. Smiles C1C(Ccc(C1N)Nc(=O)C)C(=O)CCC1CCC(CC1)C(F)(F)F with IC50=0.529423 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-[2-Amino-4-[3-[4- (Trifluoromethyl)Phenyl]Propanoyl]Phenyl]Acetamide, I.E. Smiles C1C(Ccc(C1N)Nc(=O)C)C(=O)CCC1CCC(CC1)C(F)(F)F with IC50=0.529423 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with N-[2-Amino-4-[3-[4- (Trifluoromethyl)Phenyl]Propanoyl]Phenyl]Acetamide, I.E. Smiles C1C(Ccc(C1N)Nc(=O)C)C(=O)CCC1CCC(CC1)C(F)(F)F with IC50=0.529423 Microm, PDB code: 7g4l was solved by M.Stihle, J.Benz, D.Hunziker, E.Pinard, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.85 / 1.71
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.818, 91.749, 119.246, 90, 90, 90
R / Rfree (%) 18.7 / 22.5

Other elements in 7g4l:

The structure of Crystal Structure of Rat Autotaxin in Complex with N-[2-Amino-4-[3-[4- (Trifluoromethyl)Phenyl]Propanoyl]Phenyl]Acetamide, I.E. Smiles C1C(Ccc(C1N)Nc(=O)C)C(=O)CCC1CCC(CC1)C(F)(F)F with IC50=0.529423 Microm also contains other interesting chemical elements:

Calcium (Ca) 1 atom
Sodium (Na) 1 atom
Zinc (Zn) 1 atom
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Rat Autotaxin in Complex with N-[2-Amino-4-[3-[4- (Trifluoromethyl)Phenyl]Propanoyl]Phenyl]Acetamide, I.E. Smiles C1C(Ccc(C1N)Nc(=O)C)C(=O)CCC1CCC(CC1)C(F)(F)F with IC50=0.529423 Microm (pdb code 7g4l). 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-[2-Amino-4-[3-[4- (Trifluoromethyl)Phenyl]Propanoyl]Phenyl]Acetamide, I.E. Smiles C1C(Ccc(C1N)Nc(=O)C)C(=O)CCC1CCC(CC1)C(F)(F)F with IC50=0.529423 Microm, PDB code: 7g4l:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7g4l

Go back to Fluorine Binding Sites List in 7g4l
Fluorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with N-[2-Amino-4-[3-[4- (Trifluoromethyl)Phenyl]Propanoyl]Phenyl]Acetamide, I.E. Smiles C1C(Ccc(C1N)Nc(=O)C)C(=O)CCC1CCC(CC1)C(F)(F)F with IC50=0.529423 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-[2-Amino-4-[3-[4- (Trifluoromethyl)Phenyl]Propanoyl]Phenyl]Acetamide, I.E. Smiles C1C(Ccc(C1N)Nc(=O)C)C(=O)CCC1CCC(CC1)C(F)(F)F with IC50=0.529423 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:25.0
occ:1.00
 F16 A:YPO901 0.0 25.0 1.0
C15 A:YPO901 1.3 22.5 1.0
F17 A:YPO901 2.1 22.5 1.0
F18 A:YPO901 2.2 21.6 1.0
C12 A:YPO901 2.4 20.8 1.0
C13 A:YPO901 2.9 21.8 1.0
CB A:LEU216 3.5 14.7 1.0
C11 A:YPO901 3.5 21.5 1.0
CD1 A:LEU216 3.6 17.3 1.0
CG2 A:ILE167 3.8 14.2 1.0
CG A:LEU216 4.2 16.3 1.0
C14 A:YPO901 4.2 20.6 1.0
CG1 A:VAL356 4.5 14.8 1.0
O A:LEU213 4.6 14.3 1.0
CB A:SER169 4.6 17.9 1.0
C10 A:YPO901 4.7 20.5 1.0
CA A:LEU216 4.7 14.6 1.0
C A:LEU216 4.7 14.9 1.0
CD2 A:LEU216 4.8 18.1 1.0
N A:ALA217 4.8 14.6 1.0
CD2 A:LEU213 4.8 18.3 1.0
C09 A:YPO901 5.0 21.5 1.0
CB A:ILE167 5.0 15.2 1.0

Fluorine binding site 2 out of 3 in 7g4l

Go back to Fluorine Binding Sites List in 7g4l
Fluorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with N-[2-Amino-4-[3-[4- (Trifluoromethyl)Phenyl]Propanoyl]Phenyl]Acetamide, I.E. Smiles C1C(Ccc(C1N)Nc(=O)C)C(=O)CCC1CCC(CC1)C(F)(F)F with IC50=0.529423 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-[2-Amino-4-[3-[4- (Trifluoromethyl)Phenyl]Propanoyl]Phenyl]Acetamide, I.E. Smiles C1C(Ccc(C1N)Nc(=O)C)C(=O)CCC1CCC(CC1)C(F)(F)F with IC50=0.529423 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:22.5
occ:1.00
 F17 A:YPO901 0.0 22.5 1.0
C15 A:YPO901 1.3 22.5 1.0
F16 A:YPO901 2.1 25.0 1.0
F18 A:YPO901 2.1 21.6 1.0
C12 A:YPO901 2.3 20.8 1.0
C13 A:YPO901 2.9 21.8 1.0
C11 A:YPO901 3.4 21.5 1.0
CE2 A:PHE273 3.5 20.7 0.5
CE2 A:PHE273 3.6 19.8 0.5
CD1 A:ILE167 3.6 16.2 1.0
CG2 A:ILE167 3.7 14.2 1.0
CD2 A:PHE273 3.9 20.4 0.5
CD2 A:PHE273 4.1 19.3 0.5
C14 A:YPO901 4.2 20.6 1.0
CB A:ILE167 4.3 15.2 1.0
CG1 A:ILE167 4.4 14.7 1.0
CE A:MET512 4.5 16.0 1.0
C10 A:YPO901 4.6 20.5 1.0
SD A:MET512 4.6 18.3 1.0
CZ A:PHE273 4.7 21.9 0.5
CA A:ALA217 4.7 15.2 1.0
CZ A:PHE273 4.8 20.8 0.5
CB A:LEU216 4.8 14.7 1.0
N A:ALA217 4.8 14.6 1.0
CB A:ALA217 4.9 16.3 1.0
C09 A:YPO901 4.9 21.5 1.0
C A:LEU216 5.0 14.9 1.0

Fluorine binding site 3 out of 3 in 7g4l

Go back to Fluorine Binding Sites List in 7g4l
Fluorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with N-[2-Amino-4-[3-[4- (Trifluoromethyl)Phenyl]Propanoyl]Phenyl]Acetamide, I.E. Smiles C1C(Ccc(C1N)Nc(=O)C)C(=O)CCC1CCC(CC1)C(F)(F)F with IC50=0.529423 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-[2-Amino-4-[3-[4- (Trifluoromethyl)Phenyl]Propanoyl]Phenyl]Acetamide, I.E. Smiles C1C(Ccc(C1N)Nc(=O)C)C(=O)CCC1CCC(CC1)C(F)(F)F with IC50=0.529423 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:21.6
occ:1.00
 F18 A:YPO901 0.0 21.6 1.0
C15 A:YPO901 1.3 22.5 1.0
F17 A:YPO901 2.1 22.5 1.0
F16 A:YPO901 2.2 25.0 1.0
C12 A:YPO901 2.3 20.8 1.0
C11 A:YPO901 2.7 21.5 1.0
N A:ALA217 3.1 14.6 1.0
O A:LEU213 3.2 14.3 1.0
CB A:ALA217 3.4 16.3 1.0
CA A:ALA217 3.4 15.2 1.0
CB A:LEU216 3.4 14.7 1.0
C13 A:YPO901 3.6 21.8 1.0
C A:LEU216 3.6 14.9 1.0
C10 A:YPO901 4.1 20.5 1.0
CA A:LEU216 4.1 14.6 1.0
O A:LEU216 4.2 14.1 1.0
C A:LEU213 4.3 13.9 1.0
CD1 A:LEU216 4.7 17.3 1.0
CG A:LEU216 4.7 16.3 1.0
C14 A:YPO901 4.7 20.6 1.0
CD2 A:PHE273 4.7 20.4 0.5
CA A:LEU213 4.8 14.8 1.0
CE2 A:PHE273 4.8 20.7 0.5
N A:LEU216 4.8 13.6 1.0
CE2 A:PHE273 4.8 19.8 0.5
C A:ALA217 4.9 15.1 1.0
CD2 A:PHE273 4.9 19.3 0.5
C09 A:YPO901 4.9 21.5 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 19:58:17 2025

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