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Magnesium in PDB 7fur: Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 1- [9-(6-Aminopyridin-3-Yl)-6,7-Dichloro-1,3,4,5-Tetrahydropyrido[4,3- B]Indol-2-Yl]-2-Hydroxyethanone

Enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 1- [9-(6-Aminopyridin-3-Yl)-6,7-Dichloro-1,3,4,5-Tetrahydropyrido[4,3- B]Indol-2-Yl]-2-Hydroxyethanone

All present enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 1- [9-(6-Aminopyridin-3-Yl)-6,7-Dichloro-1,3,4,5-Tetrahydropyrido[4,3- B]Indol-2-Yl]-2-Hydroxyethanone:
2.7.7.86;

Protein crystallography data

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 1- [9-(6-Aminopyridin-3-Yl)-6,7-Dichloro-1,3,4,5-Tetrahydropyrido[4,3- B]Indol-2-Yl]-2-Hydroxyethanone, PDB code: 7fur 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) 52.95 / 1.70
Space group P 21 2 21
Cell size a, b, c (Å), α, β, γ (°) 46.886, 58.251, 127.017, 90, 90, 90
R / Rfree (%) 18.9 / 23.8

Other elements in 7fur:

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 1- [9-(6-Aminopyridin-3-Yl)-6,7-Dichloro-1,3,4,5-Tetrahydropyrido[4,3- B]Indol-2-Yl]-2-Hydroxyethanone also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 1- [9-(6-Aminopyridin-3-Yl)-6,7-Dichloro-1,3,4,5-Tetrahydropyrido[4,3- B]Indol-2-Yl]-2-Hydroxyethanone (pdb code 7fur). 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 1- [9-(6-Aminopyridin-3-Yl)-6,7-Dichloro-1,3,4,5-Tetrahydropyrido[4,3- B]Indol-2-Yl]-2-Hydroxyethanone, PDB code: 7fur:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 7fur

Go back to Magnesium Binding Sites List in 7fur
Magnesium binding site 1 out of 2 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 1- [9-(6-Aminopyridin-3-Yl)-6,7-Dichloro-1,3,4,5-Tetrahydropyrido[4,3- B]Indol-2-Yl]-2-Hydroxyethanone


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 1- [9-(6-Aminopyridin-3-Yl)-6,7-Dichloro-1,3,4,5-Tetrahydropyrido[4,3- B]Indol-2-Yl]-2-Hydroxyethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg602

b:27.2
occ:1.00
 OE1 A:GLU225 2.0 33.8 1.0
O1G A:ATP604 2.0 28.5 1.0
OD2 A:ASP227 2.0 32.3 1.0
O A:HOH744 2.1 30.7 1.0
O2B A:ATP604 2.1 25.8 1.0
O2A A:ATP604 2.2 29.6 1.0
CD A:GLU225 3.0 38.7 1.0
CG A:ASP227 3.1 32.2 1.0
PB A:ATP604 3.1 34.6 1.0
PA A:ATP604 3.3 32.6 1.0
PG A:ATP604 3.4 32.5 1.0
O3A A:ATP604 3.4 31.2 1.0
OE2 A:GLU225 3.5 33.1 1.0
OD1 A:ASP227 3.5 31.8 1.0
MG A:MG603 3.5 32.3 1.0
O3B A:ATP604 3.6 31.7 1.0
OG A:SER213 4.0 30.9 1.0
C5' A:ATP604 4.2 35.0 1.0
O A:HOH776 4.2 26.6 1.0
O5' A:ATP604 4.2 34.8 1.0
O3G A:ATP604 4.3 33.0 1.0
O A:GLU225 4.3 35.2 1.0
N A:SER213 4.3 32.1 1.0
CG A:GLU225 4.4 37.1 1.0
O2G A:ATP604 4.4 30.1 1.0
CB A:ASP227 4.4 26.7 1.0
O1A A:ATP604 4.5 29.0 1.0
O1B A:ATP604 4.5 32.8 1.0
CB A:GLU225 4.6 37.3 1.0
C A:GLU225 4.7 39.0 1.0
O01 A:JUJ605 4.8 35.5 1.0
CB A:SER213 4.8 31.2 1.0
O A:HOH743 4.8 39.3 1.0
CA A:GLY212 4.8 24.6 1.0
O04 A:JUJ605 4.9 35.3 1.0
N A:ASP227 4.9 30.4 1.0
C A:PHE226 4.9 31.8 1.0

Magnesium binding site 2 out of 2 in 7fur

Go back to Magnesium Binding Sites List in 7fur
Magnesium binding site 2 out of 2 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 1- [9-(6-Aminopyridin-3-Yl)-6,7-Dichloro-1,3,4,5-Tetrahydropyrido[4,3- B]Indol-2-Yl]-2-Hydroxyethanone


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 1- [9-(6-Aminopyridin-3-Yl)-6,7-Dichloro-1,3,4,5-Tetrahydropyrido[4,3- B]Indol-2-Yl]-2-Hydroxyethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg603

b:32.3
occ:1.00
 OD1 A:ASP227 2.0 31.8 1.0
OE2 A:GLU225 2.0 33.1 1.0
O04 A:JUJ605 2.0 35.3 1.0
O01 A:JUJ605 2.1 35.5 1.0
O2A A:ATP604 2.1 29.6 1.0
OD2 A:ASP319 2.1 43.0 1.0
C03 A:JUJ605 2.8 37.8 1.0
CG A:ASP227 3.0 32.2 1.0
C02 A:JUJ605 3.0 36.3 1.0
CD A:GLU225 3.0 38.7 1.0
PA A:ATP604 3.2 32.6 1.0
CG A:ASP319 3.3 43.3 1.0
OE1 A:GLU225 3.4 33.8 1.0
OD2 A:ASP227 3.4 32.3 1.0
MG A:MG602 3.5 27.2 1.0
O1A A:ATP604 3.7 29.0 1.0
O5' A:ATP604 3.8 34.8 1.0
CB A:ASP319 3.9 35.6 1.0
C5' A:ATP604 3.9 35.0 1.0
O A:HOH777 4.0 52.2 1.0
N05 A:JUJ605 4.1 36.6 1.0
CB A:ASP227 4.3 26.7 1.0
OD1 A:ASP319 4.3 44.6 1.0
CG A:GLU225 4.4 37.1 1.0
O A:HOH802 4.5 56.0 1.0
O3A A:ATP604 4.6 31.2 1.0
O A:PHE226 4.7 40.0 1.0
O1G A:ATP604 4.7 28.5 1.0
C06 A:JUJ605 4.7 33.1 1.0
O2B A:ATP604 4.8 25.8 1.0
O A:HOH786 4.9 40.7 1.0
O A:HOH743 5.0 39.3 1.0
CA A:ASP227 5.0 29.3 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 21:50:18 2024

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