Manganese in PDB 4u8z: Crystal Structure of MST3 with A Pyrrolopyrimidine Inhibitor (Pf- 06447475)

All present enzymatic activity of Crystal Structure of MST3 with A Pyrrolopyrimidine Inhibitor (Pf- 06447475):
2.7.11.1;

The structure of Crystal Structure of MST3 with A Pyrrolopyrimidine Inhibitor (Pf- 06447475), PDB code: 4u8z was solved by J.Jasti, X.Song, M.Griffor, R.G.Kurumbail, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.40 / 1.63
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	99.110, 59.020, 61.810, 90.00, 93.76, 90.00
R / Rfree (%)	19 / 22.2

The binding sites of Manganese atom in the Crystal Structure of MST3 with A Pyrrolopyrimidine Inhibitor (Pf- 06447475) (pdb code 4u8z). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total only one binding site of Manganese was determined in the Crystal Structure of MST3 with A Pyrrolopyrimidine Inhibitor (Pf- 06447475), PDB code: 4u8z:

Manganese binding site 1 out of 1 in the Crystal Structure of MST3 with A Pyrrolopyrimidine Inhibitor (Pf- 06447475)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of MST3 with A Pyrrolopyrimidine Inhibitor (Pf- 06447475) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn301 b:0.9 occ:1.00 OD2 A:ASP162 2.2 42.6 1.0 O A:HOH640 2.3 43.0 1.0 O A:HOH642 2.3 44.4 1.0 O A:HOH639 2.4 48.5 1.0 O A:HOH641 2.6 43.0 1.0 CG A:ASP162 3.3 41.0 1.0 OD1 A:ASP162 3.8 35.1 1.0 OD1 A:ASN149 3.9 33.8 1.0 NZ A:LYS146 4.1 32.7 1.0 OD2 A:ASP144 4.1 39.3 1.0 CE A:LYS146 4.3 33.8 1.0 ND2 A:ASN149 4.4 30.0 1.0 CB A:ASP162 4.5 34.8 1.0 CG A:ASN149 4.6 41.1 1.0 O A:LYS32 4.6 35.5 1.0 CA A:GLY33 4.9 33.1 1.0 O A:HOH593 4.9 44.6 1.0

J.L.Henderson, B.L.Kormos, M.M.Hayward, K.J.Coffman, J.Jasti, R.G.Kurumbail, T.T.Wager, P.R.Verhoest, G.S.Noell, Y.Chen, E.Needle, Z.Berger, S.J.Steyn, C.Houle, W.D.Hirst, P.Galatsis. Discovery and Preclinical Profiling of 3-[4-(Morpholin-4-Yl)-7H-Pyrrolo[2, 3-D]Pyrimidin-5-Yl]Benzonitrile (Pf-06447475), A Highly Potent, Selective, Brain Penetrant, and in Vivo Active LRRK2 Kinase Inhibitor. J.Med.Chem. V. 58 419 2015.
ISSN: ISSN 0022-2623
PubMed: 25353650
DOI: 10.1021/JM5014055