Magnesium in PDB 7k7l: Structure of A Hit For G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure

Enzymatic activity of Structure of A Hit For G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure

All present enzymatic activity of Structure of A Hit For G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure:
2.7.11.15;

Protein crystallography data

The structure of Structure of A Hit For G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure, PDB code: 7k7l was solved by J.C.Spurlino, C.Milligan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.50 / 2.54
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 194.398, 70.766, 111.236, 90.00, 110.58, 90.00
R / Rfree (%) 20.1 / 24.4

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Structure of A Hit For G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure (pdb code 7k7l). 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 Structure of A Hit For G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure, PDB code: 7k7l:

Magnesium binding site 1 out of 1 in 7k7l

Go back to Magnesium Binding Sites List in 7k7l
Magnesium binding site 1 out of 1 in the Structure of A Hit For G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of A Hit For G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg701

b:76.2
occ:0.00
 CD2 A:TYR368 1.4 0.9 1.0
CG2 A:VAL366 2.1 0.7 1.0
CE2 A:TYR368 2.1 0.6 1.0
CA A:VAL361 2.1 0.6 1.0
CG A:TYR368 2.1 0.2 1.0
O A:GLU360 2.2 0.5 1.0
N A:VAL361 2.5 0.2 1.0
C A:GLU360 2.5 0.9 1.0
O A:GLN363 2.8 1.0 1.0
C A:VAL361 2.9 0.5 1.0
CB A:TYR368 2.9 0.1 1.0
O A:VAL361 3.0 0.4 1.0
O A:VAL366 3.0 0.6 1.0
CZ A:TYR368 3.1 0.9 1.0
CD1 A:TYR368 3.1 0.7 1.0
O A:HIS348 3.2 0.2 1.0
CB A:VAL361 3.4 0.4 1.0
CE1 A:TYR368 3.5 0.1 1.0
CB A:VAL366 3.6 0.7 1.0
CA A:GLU360 3.9 0.1 1.0
C A:VAL366 3.9 0.2 1.0
C A:GLN363 4.0 0.1 1.0
CG2 A:VAL361 4.1 0.9 1.0
N A:LEU362 4.1 0.2 1.0
C A:HIS348 4.1 0.5 1.0
OH A:TYR368 4.2 0.9 1.0
CA A:TYR368 4.2 0.7 1.0
CB A:GLU360 4.2 1.0 1.0
CA A:VAL366 4.3 0.3 1.0
N A:TYR368 4.3 0.5 1.0
CA A:HIS348 4.5 0.3 1.0
CG1 A:VAL361 4.5 0.9 1.0
CG1 A:VAL366 4.6 0.8 1.0
O A:ALA349 4.6 0.0 1.0
N A:GLN363 4.7 0.2 1.0
N A:VAL366 4.7 0.8 1.0
CA A:GLN363 4.9 0.1 1.0
N A:GLU360 5.0 0.2 1.0
C A:ALA367 5.0 0.3 1.0
O A:PRO347 5.0 0.1 1.0

Reference:

G.Xu, M.D.Gaul, Z.Liu, R.L.Desjarlais, J.Qi, W.Wang, D.Krosky, I.Petrounia, C.M.Milligan, A.Hermans, H.R.Lu, D.Z.Huang, J.Z.Xu, J.C.Spurlino. Hit-to-Lead Optimization and Discovery of A Potent, and Orally Bioavailable G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor. Bioorg.Med.Chem.Lett. V. 30 27602 2020.
ISSN: ESSN 1464-3405
PubMed: 33038544
DOI: 10.1016/J.BMCL.2020.127602
Page generated: Tue Dec 15 03:44:23 2020

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