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Magnesium in PDB 7fuj: 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: 7fuj 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) 54.37 / 1.79
Space group P 21 2 21
Cell size a, b, c (Å), α, β, γ (°) 52.83, 60.142, 126.449, 90, 90, 90
R / Rfree (%) 19.9 / 25.4

Other elements in 7fuj:

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:

Fluorine (F) 1 atom
Zinc (Zn) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium 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 7fuj). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where 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: 7fuj:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 7fuj

Go back to Magnesium Binding Sites List in 7fuj
Magnesium binding site 1 out of 2 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 Magnesium with other atoms in the Mg 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:Mg602

b:17.9
occ:1.00
 O2B A:ATP604 2.0 15.4 1.0
OD2 A:ASP227 2.0 15.4 1.0
OE1 A:GLU225 2.1 24.0 1.0
O A:HOH750 2.1 15.6 1.0
O1G A:ATP604 2.1 15.4 1.0
O2A A:ATP604 2.2 17.1 1.0
CG A:ASP227 3.0 15.8 1.0
CD A:GLU225 3.1 24.2 1.0
PB A:ATP604 3.1 15.7 1.0
O3A A:ATP604 3.3 16.9 1.0
PA A:ATP604 3.4 17.2 1.0
PG A:ATP604 3.4 17.0 1.0
OE2 A:GLU225 3.4 24.8 1.0
OD1 A:ASP227 3.4 16.7 1.0
MG A:MG603 3.5 20.5 1.0
O3B A:ATP604 3.6 17.1 1.0
OG A:SER213 3.8 14.5 1.0
O A:HOH815 4.1 15.0 1.0
O A:HOH794 4.1 34.8 1.0
O3G A:ATP604 4.2 16.2 1.0
C5' A:ATP604 4.2 18.1 1.0
N A:SER213 4.3 14.1 1.0
O5' A:ATP604 4.3 16.9 1.0
O A:GLU225 4.3 15.7 1.0
CB A:ASP227 4.4 15.6 1.0
CG A:GLU225 4.4 21.2 1.0
O1B A:ATP604 4.5 16.8 1.0
O A:HOH782 4.5 24.1 1.0
O1A A:ATP604 4.5 18.6 1.0
O2G A:ATP604 4.5 15.5 1.0
O A:HOH884 4.6 47.3 1.0
CB A:SER213 4.7 14.0 1.0
C A:GLU225 4.8 17.2 1.0
CB A:GLU225 4.8 18.9 1.0
CA A:GLY212 4.8 15.3 1.0
N A:ASP227 4.9 16.1 1.0
O A:HOH806 5.0 19.5 1.0

Magnesium binding site 2 out of 2 in 7fuj

Go back to Magnesium Binding Sites List in 7fuj
Magnesium binding site 2 out of 2 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 Magnesium with other atoms in the Mg binding site number 2 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:Mg603

b:20.5
occ:1.00
 OD2 A:ASP319 2.0 27.6 1.0
OD1 A:ASP227 2.0 16.7 1.0
O A:HOH782 2.1 24.1 1.0
O A:HOH806 2.1 19.5 1.0
OE2 A:GLU225 2.1 24.8 1.0
O2A A:ATP604 2.2 17.1 1.0
CG A:ASP227 3.1 15.8 1.0
CD A:GLU225 3.1 24.2 1.0
CG A:ASP319 3.1 28.1 1.0
PA A:ATP604 3.2 17.2 1.0
OD2 A:ASP227 3.5 15.4 1.0
OE1 A:GLU225 3.5 24.0 1.0
MG A:MG602 3.5 17.9 1.0
CB A:ASP319 3.7 24.3 1.0
O1A A:ATP604 3.7 18.6 1.0
O5' A:ATP604 3.8 16.9 1.0
C5' A:ATP604 4.1 18.1 1.0
O A:HOH884 4.1 47.3 1.0
O A:HOH783 4.2 30.9 1.0
O A:HOH708 4.2 31.0 1.0
OD1 A:ASP319 4.2 28.5 1.0
CB A:ASP227 4.4 15.6 1.0
CG A:GLU225 4.5 21.2 1.0
O A:HOH880 4.5 32.4 1.0
O3A A:ATP604 4.6 16.9 1.0
O1G A:ATP604 4.6 15.4 1.0
O25 A:YR6606 4.7 18.3 1.0
O2B A:ATP604 4.9 15.4 1.0
C31 A:YR6606 4.9 24.1 1.0
O A:PHE226 4.9 20.9 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: Wed Oct 2 21:49:08 2024

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