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Fluorine in PDB 7g54: Crystal Structure of Rat Autotaxin in Complex with Tert-Butyl (4AR)-9- (4-Chloro-2-Fluorophenyl)-5,11-Dioxo-2,4,4A,6-Tetrahydro-1H- Pyrazino[2,1-C][1,4]Benzodiazepine-3-Carboxylate, I.E. Smiles C1CC(Cc(C1C1CC2C(CC1)Nc(=O)[C@@H]1N(C2=O)Ccn(C1)C(=O)Oc(C)(C)C)F)Cl with IC50=0.506839 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with Tert-Butyl (4AR)-9- (4-Chloro-2-Fluorophenyl)-5,11-Dioxo-2,4,4A,6-Tetrahydro-1H- Pyrazino[2,1-C][1,4]Benzodiazepine-3-Carboxylate, I.E. Smiles C1CC(Cc(C1C1CC2C(CC1)Nc(=O)[C@@H]1N(C2=O)Ccn(C1)C(=O)Oc(C)(C)C)F)Cl with IC50=0.506839 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with Tert-Butyl (4AR)-9- (4-Chloro-2-Fluorophenyl)-5,11-Dioxo-2,4,4A,6-Tetrahydro-1H- Pyrazino[2,1-C][1,4]Benzodiazepine-3-Carboxylate, I.E. Smiles C1CC(Cc(C1C1CC2C(CC1)Nc(=O)[C@@H]1N(C2=O)Ccn(C1)C(=O)Oc(C)(C)C)F)Cl with IC50=0.506839 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with Tert-Butyl (4AR)-9- (4-Chloro-2-Fluorophenyl)-5,11-Dioxo-2,4,4A,6-Tetrahydro-1H- Pyrazino[2,1-C][1,4]Benzodiazepine-3-Carboxylate, I.E. Smiles C1CC(Cc(C1C1CC2C(CC1)Nc(=O)[C@@H]1N(C2=O)Ccn(C1)C(=O)Oc(C)(C)C)F)Cl with IC50=0.506839 Microm, PDB code: 7g54 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) 43.49 / 2.38
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.077, 93.061, 121.586, 90, 90, 90
R / Rfree (%) 23.1 / 29.3

Other elements in 7g54:

The structure of Crystal Structure of Rat Autotaxin in Complex with Tert-Butyl (4AR)-9- (4-Chloro-2-Fluorophenyl)-5,11-Dioxo-2,4,4A,6-Tetrahydro-1H- Pyrazino[2,1-C][1,4]Benzodiazepine-3-Carboxylate, I.E. Smiles C1CC(Cc(C1C1CC2C(CC1)Nc(=O)[C@@H]1N(C2=O)Ccn(C1)C(=O)Oc(C)(C)C)F)Cl with IC50=0.506839 Microm also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Zinc (Zn) 2 atoms
Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Rat Autotaxin in Complex with Tert-Butyl (4AR)-9- (4-Chloro-2-Fluorophenyl)-5,11-Dioxo-2,4,4A,6-Tetrahydro-1H- Pyrazino[2,1-C][1,4]Benzodiazepine-3-Carboxylate, I.E. Smiles C1CC(Cc(C1C1CC2C(CC1)Nc(=O)[C@@H]1N(C2=O)Ccn(C1)C(=O)Oc(C)(C)C)F)Cl with IC50=0.506839 Microm (pdb code 7g54). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Rat Autotaxin in Complex with Tert-Butyl (4AR)-9- (4-Chloro-2-Fluorophenyl)-5,11-Dioxo-2,4,4A,6-Tetrahydro-1H- Pyrazino[2,1-C][1,4]Benzodiazepine-3-Carboxylate, I.E. Smiles C1CC(Cc(C1C1CC2C(CC1)Nc(=O)[C@@H]1N(C2=O)Ccn(C1)C(=O)Oc(C)(C)C)F)Cl with IC50=0.506839 Microm, PDB code: 7g54:

Fluorine binding site 1 out of 1 in 7g54

Go back to Fluorine Binding Sites List in 7g54
Fluorine binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with Tert-Butyl (4AR)-9- (4-Chloro-2-Fluorophenyl)-5,11-Dioxo-2,4,4A,6-Tetrahydro-1H- Pyrazino[2,1-C][1,4]Benzodiazepine-3-Carboxylate, I.E. Smiles C1CC(Cc(C1C1CC2C(CC1)Nc(=O)[C@@H]1N(C2=O)Ccn(C1)C(=O)Oc(C)(C)C)F)Cl with IC50=0.506839 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 Tert-Butyl (4AR)-9- (4-Chloro-2-Fluorophenyl)-5,11-Dioxo-2,4,4A,6-Tetrahydro-1H- Pyrazino[2,1-C][1,4]Benzodiazepine-3-Carboxylate, I.E. Smiles C1CC(Cc(C1C1CC2C(CC1)Nc(=O)[C@@H]1N(C2=O)Ccn(C1)C(=O)Oc(C)(C)C)F)Cl with IC50=0.506839 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:23.1
occ:1.00
 F14 A:Y8U901 0.0 23.1 1.0
C05 A:Y8U901 1.3 22.7 1.0
C04 A:Y8U901 2.3 22.4 1.0
C06 A:Y8U901 2.4 22.6 1.0
C07 A:Y8U901 2.9 22.8 1.0
C09 A:Y8U901 3.0 23.1 1.0
CE2 A:PHE273 3.3 24.7 1.0
CB A:ALA217 3.3 18.9 1.0
CD2 A:PHE273 3.5 25.4 1.0
CA A:ALA217 3.5 19.7 1.0
C03 A:Y8U901 3.6 21.7 1.0
C01 A:Y8U901 3.6 21.3 1.0
CZ3 A:TRP260 3.8 29.3 1.0
N A:ALA217 3.9 19.9 1.0
C02 A:Y8U901 4.1 21.6 1.0
C13 A:Y8U901 4.1 23.2 1.0
C10 A:Y8U901 4.2 24.7 1.0
O A:LEU213 4.2 16.2 1.0
CE3 A:TRP260 4.5 29.3 1.0
C A:LEU216 4.5 19.3 1.0
CZ A:PHE273 4.5 25.4 1.0
CG A:PHE273 4.8 26.3 1.0
CB A:LEU216 4.8 18.8 1.0
O A:LEU216 4.8 18.9 1.0
C15 A:Y8U901 4.8 25.6 1.0
O20 A:Y8U901 4.8 25.2 1.0
CH2 A:TRP260 4.9 29.0 1.0
C A:ALA217 4.9 20.7 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 17:54:05 2025

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