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Fluorine in PDB 7g74: Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile, PDB code: 7g74 was solved by M.Stihle, J.Benz, D.Hunziker, E.Martin-Rainer, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.98 / 1.82
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.472, 92.279, 120.246, 90, 90, 90
R / Rfree (%) 18.2 / 22.2

Other elements in 7g74:

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile also contains other interesting chemical elements:

Sodium (Na) 1 atom
Calcium (Ca) 2 atoms
Potassium (K) 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 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile (pdb code 7g74). 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 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile, PDB code: 7g74:

Fluorine binding site 1 out of 1 in 7g74

Go back to Fluorine Binding Sites List in 7g74
Fluorine binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile


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 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:27.4
occ:1.00
 F36 A:Y7T901 0.0 27.4 1.0
C31 A:Y7T901 1.3 25.6 1.0
C30 A:Y7T901 2.3 25.3 1.0
C33 A:Y7T901 2.4 27.2 1.0
C34 A:Y7T901 2.7 26.4 1.0
N35 A:Y7T901 3.4 28.0 1.0
C28 A:Y7T901 3.6 27.9 1.0
CE1 A:PHE274 3.6 27.5 1.0
C32 A:Y7T901 3.6 24.4 1.0
CZ3 A:TRP254 3.7 23.5 1.0
CD2 A:PHE210 3.8 29.5 1.0
N A:TYR214 3.8 17.4 1.0
CB A:LEU213 3.8 19.9 1.0
CZ A:PHE274 3.8 25.5 1.0
CH2 A:TRP254 4.0 23.0 1.0
O A:PHE210 4.0 17.3 1.0
C A:LEU213 4.1 18.3 1.0
C29 A:Y7T901 4.1 24.1 1.0
CB A:TYR214 4.2 18.6 1.0
CE2 A:PHE210 4.2 31.8 1.0
CA A:TYR214 4.2 17.4 1.0
CG A:PHE210 4.4 26.0 1.0
CA A:PHE210 4.4 19.5 1.0
CA A:LEU213 4.5 18.8 1.0
O A:LEU213 4.7 19.1 1.0
CB A:PHE210 4.7 20.8 1.0
CD1 A:PHE274 4.7 26.3 1.0
C A:PHE210 4.7 17.6 1.0
CD1 A:TYR214 4.7 18.4 1.0
C27 A:Y7T901 4.9 28.1 1.0
CG A:TYR214 4.9 17.8 1.0
CE3 A:TRP254 5.0 23.1 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 18:05:15 2025

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