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Fluorine in PDB 7fui: Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide

Enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide

All present enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide:
2.7.7.86;

Protein crystallography data

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide, PDB code: 7fui was solved by L.Leibrock, J.Benz, K.Groebke-Zbinden, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.99 / 1.74
Space group P 21 2 21
Cell size a, b, c (Å), α, β, γ (°) 50.741, 60.215, 128.577, 90, 90, 90
R / Rfree (%) 20.8 / 27.1

Other elements in 7fui:

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide (pdb code 7fui). 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 Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide, PDB code: 7fui:

Fluorine binding site 1 out of 1 in 7fui

Go back to Fluorine Binding Sites List in 7fui
Fluorine binding site 1 out of 1 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide


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 Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F606

b:43.5
occ:1.00
 F22 A:YR6606 0.0 43.5 1.0
C20 A:YR6606 1.4 42.3 1.0
C21 A:YR6606 2.4 40.5 1.0
C19 A:YR6606 2.4 40.1 1.0
O A:HOH768 3.2 29.3 1.0
O1A A:ATP604 3.5 26.3 1.0
O A:HOH834 3.5 53.8 1.0
O A:HOH720 3.5 41.6 1.0
C18 A:YR6606 3.6 36.6 1.0
C16 A:YR6606 3.6 37.5 1.0
O A:HOH798 3.9 31.2 1.0
O A:HOH775 4.0 29.5 1.0
C17 A:YR6606 4.1 39.5 1.0
O A:HOH806 4.3 40.6 1.0
O A:HOH761 4.5 36.2 1.0
PA A:ATP604 4.8 27.4 1.0
C15 A:YR6606 4.8 40.2 1.0
O A:HOH754 4.9 36.6 1.0

Reference:

K.Groebke-Zbinden, A.Vandemeulebroucke, M.Hilbert, M.G.Rudolph. Crystal Structure of A Human Cyclic Gmp-Amp Synthase Complex To Be Published.
Page generated: Fri Aug 2 07:13:40 2024

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