Bromine in PDB 7g7p: Crystal Structure of Rat Autotaxin in Complex with 3-Bromo-5-[4- (Trifluoromethyl)Phenyl]Pyrazin-2-Amine

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-Bromo-5-[4- (Trifluoromethyl)Phenyl]Pyrazin-2-Amine:
3.1.4.39;

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-Bromo-5-[4- (Trifluoromethyl)Phenyl]Pyrazin-2-Amine, PDB code: 7g7p was solved by M.Stihle, J.Benz, D.Hunziker, E.Goetschi, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.95 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.48, 91.902, 119.699, 90, 90, 90
R / Rfree (%)	18.6 / 24.1

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-Bromo-5-[4- (Trifluoromethyl)Phenyl]Pyrazin-2-Amine also contains other interesting chemical elements:

Potassium	(K)	1 atom
Chlorine	(Cl)	1 atom
Zinc	(Zn)	1 atom
Sodium	(Na)	1 atom
Calcium	(Ca)	1 atom
Fluorine	(F)	3 atoms

The binding sites of Bromine atom in the Crystal Structure of Rat Autotaxin in Complex with 3-Bromo-5-[4- (Trifluoromethyl)Phenyl]Pyrazin-2-Amine (pdb code 7g7p). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Rat Autotaxin in Complex with 3-Bromo-5-[4- (Trifluoromethyl)Phenyl]Pyrazin-2-Amine, PDB code: 7g7p:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-Bromo-5-[4- (Trifluoromethyl)Phenyl]Pyrazin-2-Amine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Rat Autotaxin in Complex with 3-Bromo-5-[4- (Trifluoromethyl)Phenyl]Pyrazin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Br902 b:48.1 occ:0.50 BR17 A:Y7X902 0.0 48.1 0.5 C3 A:Y7X902 1.9 42.8 1.0 N1 A:Y7X902 2.8 41.0 1.0 C5 A:Y7X902 2.9 44.0 1.0 N18 A:Y7X902 3.1 42.0 1.0 CE2 A:TYR306 3.7 32.9 1.0 CZ A:TYR306 3.8 34.5 1.0 CE1 A:PHE210 3.9 57.0 1.0 CD1 A:LEU213 3.9 30.5 1.0 OH A:TYR306 4.0 41.7 1.0 C6 A:Y7X902 4.1 41.0 1.0 N4 A:Y7X902 4.2 41.0 1.0 CD2 A:TYR306 4.2 37.3 1.0 CZ A:PHE210 4.4 52.7 1.0 CE1 A:TYR306 4.5 32.5 1.0 C8 A:Y7X902 4.6 40.0 1.0 O A:HOH1014 4.6 45.7 1.0 CD1 A:PHE210 4.8 57.0 1.0 CG A:TYR306 4.8 34.0 1.0 CD1 A:TYR306 4.9 35.0 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-Bromo-5-[4- (Trifluoromethyl)Phenyl]Pyrazin-2-Amine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Rat Autotaxin in Complex with 3-Bromo-5-[4- (Trifluoromethyl)Phenyl]Pyrazin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Br905 b:66.4 occ:0.50 CE1 A:PHE274 3.5 68.9 1.0 CZ A:PHE274 3.7 69.7 1.0 CZ3 A:TRP254 3.7 39.9 1.0 CD1 A:TYR214 4.1 29.7 1.0 CB A:LEU213 4.1 27.1 1.0 CH2 A:TRP254 4.2 41.8 1.0 C15 A:Y7X902 4.2 42.7 1.0 N A:TYR214 4.3 25.8 1.0 CB A:TYR214 4.3 32.5 1.0 CA A:TYR214 4.5 28.5 1.0 C A:LEU213 4.5 26.7 1.0 CG A:TYR214 4.6 33.3 1.0 C10 A:Y7X902 4.6 43.5 1.0 CE3 A:TRP254 4.7 42.9 1.0 CD1 A:PHE274 4.7 62.0 1.0 O A:LEU213 4.7 26.6 1.0 CD1 A:LEU213 5.0 30.5 1.0 CA A:LEU213 5.0 28.8 1.0 CE2 A:PHE274 5.0 72.1 1.0

D.Hunziker, S.C.Joachim, C.Ullmer, M.G.Rudolph. Crystal Structure of A Rat Autotaxin Complex To Be Published.