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Chlorine 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
Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 7fur

Go back to Chlorine Binding Sites List in 7fur
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl605

b:82.4
occ:1.00
 CL2 A:JUJ605 0.0 82.4 1.0
C14 A:JUJ605 1.7 63.1 1.0
C09 A:JUJ605 2.7 47.6 1.0
C16 A:JUJ605 2.7 36.0 1.0
CL1 A:JUJ605 3.2 33.2 1.0
N10 A:JUJ605 3.2 36.4 1.0
N1 A:ATP604 3.2 30.1 1.0
CZ A:ARG376 3.2 51.5 1.0
NH2 A:ARG376 3.3 52.7 1.0
NE A:ARG376 3.3 47.6 1.0
CD A:ARG376 3.4 48.1 1.0
C6 A:ATP604 3.4 34.4 1.0
C2 A:ATP604 3.5 33.1 1.0
CD A:LYS362 3.6 39.7 1.0
N3 A:ATP604 3.9 37.6 1.0
C5 A:ATP604 3.9 34.6 1.0
N6 A:ATP604 4.0 40.5 1.0
NH1 A:ARG376 4.0 58.6 1.0
C18 A:JUJ605 4.0 30.1 1.0
C08 A:JUJ605 4.0 37.1 1.0
CE A:LYS362 4.2 42.8 1.0
C4 A:ATP604 4.2 34.1 1.0
O A:HOH834 4.2 32.5 1.0
O A:HOH782 4.2 51.2 1.0
C11 A:JUJ605 4.5 34.2 1.0
CG A:ARG376 4.5 44.6 1.0
C19 A:JUJ605 4.5 31.7 1.0
N7 A:ATP604 4.8 31.7 1.0
CG A:LYS362 4.9 41.3 1.0
C07 A:JUJ605 4.9 34.5 1.0
O A:HOH747 5.0 45.3 1.0

Chlorine binding site 2 out of 2 in 7fur

Go back to Chlorine Binding Sites List in 7fur
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl605

b:33.2
occ:1.00
 CL1 A:JUJ605 0.0 33.2 1.0
C16 A:JUJ605 1.7 36.0 1.0
C18 A:JUJ605 2.7 30.1 1.0
C14 A:JUJ605 2.7 63.1 1.0
O A:LEU377 3.0 33.7 1.0
CL2 A:JUJ605 3.2 82.4 1.0
CB A:SER378 3.5 29.7 1.0
NE A:ARG376 3.7 47.6 1.0
C2 A:ATP604 3.8 33.1 1.0
O A:HOH778 3.8 33.6 1.0
CD A:ARG376 3.8 48.1 1.0
O A:HOH747 3.8 45.3 1.0
N3 A:ATP604 3.9 37.6 1.0
CG2 A:VAL360 3.9 34.1 1.0
CA A:SER378 3.9 31.4 1.0
C A:LEU377 3.9 33.4 1.0
OG A:SER378 4.0 28.7 1.0
CG A:ARG376 4.0 44.6 1.0
C19 A:JUJ605 4.0 31.7 1.0
C09 A:JUJ605 4.0 47.6 1.0
N A:SER378 4.3 30.3 1.0
C08 A:JUJ605 4.5 37.1 1.0
CZ A:ARG376 4.5 51.5 1.0
N1 A:ATP604 4.5 30.1 1.0
CB A:ARG376 4.5 41.7 1.0
O A:ARG376 4.6 32.5 1.0
C4 A:ATP604 4.7 34.1 1.0
C A:ARG376 4.8 30.1 1.0
O A:HOH837 5.0 44.2 1.0
CG1 A:VAL360 5.0 35.1 1.0
NH1 A:ARG376 5.0 58.6 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: Mon Jul 29 20:59:34 2024

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