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Magnesium in PDB 7qpv: Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate

Enzymatic activity of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate

All present enzymatic activity of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate:
3.1.4.17;

Protein crystallography data

The structure of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate, PDB code: 7qpv was solved by P.M.Leonard, M.Langgard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.97 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.52, 81.55, 159.86, 90, 90, 90
R / Rfree (%) 22.7 / 27.8

Other elements in 7qpv:

The structure of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate (pdb code 7qpv). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate, PDB code: 7qpv:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 7qpv

Go back to Magnesium Binding Sites List in 7qpv
Magnesium binding site 1 out of 2 in the Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:22.8
occ:1.00
O A:HOH913 1.8 23.9 1.0
O A:HOH940 2.0 37.8 1.0
O A:HOH933 2.1 27.2 1.0
OD1 A:ASP554 2.2 32.4 1.0
O A:HOH945 2.2 29.8 1.0
O A:HOH919 2.3 25.7 1.0
CG A:ASP554 3.1 32.8 1.0
OD2 A:ASP554 3.4 32.0 1.0
ZN A:ZN801 3.7 33.1 1.0
OE1 A:GLU582 3.9 46.8 1.0
O A:HOH910 4.0 28.3 1.0
O A:HOH951 4.2 37.2 1.0
NE2 A:HIS585 4.3 44.6 1.0
CD2 A:HIS515 4.3 30.5 1.0
NE2 A:HIS515 4.4 30.4 1.0
OG1 A:THR623 4.4 33.6 1.0
O A:HIS553 4.4 32.6 1.0
CD2 A:HIS553 4.4 32.6 1.0
CD2 A:HIS557 4.4 39.8 1.0
CB A:ASP554 4.5 33.3 1.0
OD2 A:ASP664 4.5 28.5 1.0
CD2 A:HIS585 4.5 45.0 1.0
NE2 A:HIS557 4.6 39.4 1.0
O A:THR623 4.6 34.7 1.0
O A:HOH971 4.6 36.2 1.0
CB A:THR623 4.8 34.0 1.0
NE2 A:HIS553 4.8 32.6 1.0
CD A:GLU582 4.8 47.0 1.0
CA A:ASP554 4.8 33.6 1.0
CG A:GLU582 4.9 47.2 1.0
O A:HOH950 5.0 38.0 1.0

Magnesium binding site 2 out of 2 in 7qpv

Go back to Magnesium Binding Sites List in 7qpv
Magnesium binding site 2 out of 2 in the Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:23.3
occ:1.00
O B:HOH916 2.0 24.7 1.0
O B:HOH972 2.0 25.2 1.0
O B:HOH920 2.0 29.2 1.0
O B:HOH944 2.1 30.3 1.0
OD1 B:ASP554 2.2 30.0 1.0
O B:HOH914 2.3 19.2 1.0
CG B:ASP554 3.2 30.6 1.0
OD2 B:ASP554 3.6 30.9 1.0
OE1 B:GLU582 3.8 40.8 1.0
ZN B:ZN801 3.9 32.5 1.0
NE2 B:HIS585 4.0 36.2 1.0
O B:HOH938 4.2 37.4 1.0
CD2 B:HIS557 4.2 37.2 1.0
NE2 B:HIS557 4.3 37.4 1.0
CD2 B:HIS585 4.3 36.5 1.0
OG1 B:THR623 4.5 29.2 1.0
O B:HIS553 4.5 30.1 1.0
CD2 B:HIS553 4.5 28.2 1.0
CB B:ASP554 4.5 30.8 1.0
O B:THR623 4.6 29.6 1.0
CD2 B:HIS515 4.6 31.0 1.0
NE2 B:HIS515 4.6 30.9 1.0
OD2 B:ASP664 4.7 25.9 1.0
CD B:GLU582 4.8 40.6 1.0
CA B:ASP554 4.9 30.9 1.0
NE2 B:HIS553 4.9 28.1 1.0
CB B:THR623 5.0 29.6 1.0

Reference:

J.Kehler, J.P.Kilburn, M.Langgard, C.T.Christoffersen, A.Ritzen, M.Marigo, M.Jessing, C.Bundgaard, A.Puschl, K.Feigin, J.Nielsen. Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate To Be Published.
Page generated: Thu Oct 3 05:55:35 2024

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