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Magnesium in PDB 4npv: Crystal Structure of Human PDE1B Bound to Inhibitor 7A (6,7,8- Trimethoxy-N-(Pentan-3-Yl)Quinazolin-4-Amine)

Enzymatic activity of Crystal Structure of Human PDE1B Bound to Inhibitor 7A (6,7,8- Trimethoxy-N-(Pentan-3-Yl)Quinazolin-4-Amine)

All present enzymatic activity of Crystal Structure of Human PDE1B Bound to Inhibitor 7A (6,7,8- Trimethoxy-N-(Pentan-3-Yl)Quinazolin-4-Amine):
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human PDE1B Bound to Inhibitor 7A (6,7,8- Trimethoxy-N-(Pentan-3-Yl)Quinazolin-4-Amine), PDB code: 4npv was solved by J.Pandit, A.Evdomikov, M.Mansour, S.Simons, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.82 / 2.40
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 88.416, 88.416, 134.973, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 23.6

Other elements in 4npv:

The structure of Crystal Structure of Human PDE1B Bound to Inhibitor 7A (6,7,8- Trimethoxy-N-(Pentan-3-Yl)Quinazolin-4-Amine) also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human PDE1B Bound to Inhibitor 7A (6,7,8- Trimethoxy-N-(Pentan-3-Yl)Quinazolin-4-Amine) (pdb code 4npv). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Human PDE1B Bound to Inhibitor 7A (6,7,8- Trimethoxy-N-(Pentan-3-Yl)Quinazolin-4-Amine), PDB code: 4npv:

Magnesium binding site 1 out of 1 in 4npv

Go back to Magnesium Binding Sites List in 4npv
Magnesium binding site 1 out of 1 in the Crystal Structure of Human PDE1B Bound to Inhibitor 7A (6,7,8- Trimethoxy-N-(Pentan-3-Yl)Quinazolin-4-Amine)


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 PDE1B Bound to Inhibitor 7A (6,7,8- Trimethoxy-N-(Pentan-3-Yl)Quinazolin-4-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg602

b:37.1
occ:1.00
 O A:HOH708 1.9 34.0 1.0
O A:HOH710 1.9 30.3 1.0
O A:HOH711 2.0 36.9 1.0
O A:HOH707 2.1 29.4 1.0
O A:HOH709 2.1 32.3 1.0
OD1 A:ASP264 2.1 35.8 1.0
CG A:ASP264 3.1 37.5 1.0
OD2 A:ASP264 3.4 35.7 1.0
ZN A:ZN603 3.9 45.7 1.0
O A:HOH712 4.1 37.1 1.0
OE2 A:GLU293 4.1 44.2 1.0
O A:HOH735 4.1 44.1 1.0
CE1 A:HIS296 4.1 38.4 1.0
OG1 A:THR334 4.1 36.7 1.0
O A:HIS263 4.2 38.2 1.0
CD2 A:HIS267 4.3 40.5 1.0
CD2 A:HIS263 4.3 41.8 1.0
O A:HOH860 4.3 76.0 1.0
OD2 A:ASP370 4.4 48.2 1.0
ND1 A:HIS296 4.5 39.5 1.0
NE2 A:HIS267 4.5 40.1 1.0
CB A:ASP264 4.5 33.7 1.0
CE1 A:HIS223 4.7 40.5 1.0
O A:THR334 4.7 39.3 1.0
CG A:GLU293 4.7 35.5 1.0
CD A:GLU293 4.8 49.9 1.0
NE2 A:HIS263 4.8 41.4 1.0
CB A:THR334 4.8 37.9 1.0
CA A:ASP264 4.9 32.8 1.0
ND1 A:HIS223 4.9 41.5 1.0

Reference:

J.M.Humphrey, E.X.Yang, C.W.Am Ende, E.P.Arnold, J.L.Head, S.Jenkinsonb, L.A.Lebel, S.Liras, J.Pandit, B.Samas, F.Vajdos, S.P.Simons, A.Evdokimova, M.Mansour, F.S.Menniti. Small-Molecule Phosphodiesterase Probes: Discovery of Potent and Selective Cns-Penetrable Quinazoline Inhibitors of PDE1 Medchemcomm 2014.
ISSN: ESSN 2040-2511
DOI: 10.1039/C4MD00113C
Page generated: Mon Aug 19 23:43:31 2024

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