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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 7g7p:

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
Bromine (Br) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7g7p

Go back to Fluorine Binding Sites List in 7g7p
Fluorine binding site 1 out of 3 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 Fluorine with other atoms in the F 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:F902

b:55.1
occ:1.00
 F12 A:Y7X902 0.0 55.1 1.0
C2 A:Y7X902 1.4 51.1 1.0
F13 A:Y7X902 2.1 52.8 1.0
F14 A:Y7X902 2.2 51.9 1.0
C7 A:Y7X902 2.5 47.5 1.0
C11 A:Y7X902 3.3 46.2 1.0
C10 A:Y7X902 3.3 43.5 1.0
CB A:LEU216 3.8 27.6 1.0
CG2 A:ILE167 3.8 27.7 1.0
CD1 A:LEU216 4.1 31.2 1.0
C16 A:Y7X902 4.5 44.3 1.0
C15 A:Y7X902 4.6 42.7 1.0
CG A:LEU216 4.6 31.2 1.0
O A:LEU213 4.6 26.6 1.0
N A:ALA217 4.7 24.5 1.0
CB A:SER169 4.7 38.6 1.0
C A:LEU216 4.8 26.4 1.0
OG A:SER169 4.9 46.9 1.0
CA A:LEU216 4.9 26.1 1.0
CB A:ILE167 4.9 31.2 1.0

Fluorine binding site 2 out of 3 in 7g7p

Go back to Fluorine Binding Sites List in 7g7p
Fluorine binding site 2 out of 3 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 Fluorine with other atoms in the F 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:F902

b:52.8
occ:1.00
 F13 A:Y7X902 0.0 52.8 1.0
C2 A:Y7X902 1.3 51.1 1.0
F12 A:Y7X902 2.1 55.1 1.0
F14 A:Y7X902 2.1 51.9 1.0
C7 A:Y7X902 2.5 47.5 1.0
C11 A:Y7X902 3.0 46.2 1.0
CE2 A:PHE273 3.3 38.9 1.0
CD2 A:PHE273 3.5 38.2 1.0
C10 A:Y7X902 3.6 43.5 1.0
CD1 A:ILE167 3.8 28.7 1.0
CG2 A:ILE167 4.0 27.7 1.0
C16 A:Y7X902 4.3 44.3 1.0
CB A:ILE167 4.4 31.2 1.0
CZ A:PHE273 4.6 38.0 1.0
CG1 A:ILE167 4.6 29.6 1.0
CB A:ALA304 4.7 35.5 1.0
CG A:PHE273 4.8 37.2 1.0
C15 A:Y7X902 4.8 42.7 1.0
CA A:ALA217 4.9 26.6 1.0
N A:ALA217 5.0 24.5 1.0

Fluorine binding site 3 out of 3 in 7g7p

Go back to Fluorine Binding Sites List in 7g7p
Fluorine binding site 3 out of 3 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 Fluorine with other atoms in the F binding site number 3 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:F902

b:51.9
occ:1.00
 F14 A:Y7X902 0.0 51.9 1.0
C2 A:Y7X902 1.3 51.1 1.0
F13 A:Y7X902 2.1 52.8 1.0
F12 A:Y7X902 2.2 55.1 1.0
C7 A:Y7X902 2.4 47.5 1.0
C10 A:Y7X902 2.7 43.5 1.0
N A:ALA217 3.3 24.5 1.0
CB A:ALA217 3.4 24.5 1.0
CA A:ALA217 3.4 26.6 1.0
O A:LEU213 3.5 26.6 1.0
C11 A:Y7X902 3.7 46.2 1.0
C A:LEU216 3.9 26.4 1.0
CB A:LEU216 4.0 27.6 1.0
C15 A:Y7X902 4.1 42.7 1.0
CZ3 A:TRP260 4.5 33.3 1.0
CA A:LEU216 4.5 26.1 1.0
C A:LEU213 4.6 26.7 1.0
O A:LEU216 4.7 27.2 1.0
CD2 A:PHE273 4.7 38.2 1.0
C16 A:Y7X902 4.8 44.3 1.0
CE2 A:PHE273 4.8 38.9 1.0
C A:ALA217 4.9 27.4 1.0
C9 A:Y7X902 5.0 43.2 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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