Magnesium in PDB 5li1: Structure of A PAR3-Inhibitory Peptide Bound to Pkciota Core Kinase Domain

All present enzymatic activity of Structure of A PAR3-Inhibitory Peptide Bound to Pkciota Core Kinase Domain:
2.7.11.13;

The structure of Structure of A PAR3-Inhibitory Peptide Bound to Pkciota Core Kinase Domain, PDB code: 5li1 was solved by E.V.Soriano, A.G.Purkiss, N.Q.Mcdonald, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.01 / 2.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	82.030, 82.030, 90.790, 90.00, 90.00, 120.00
R / Rfree (%)	15 / 21.7

The structure of Structure of A PAR3-Inhibitory Peptide Bound to Pkciota Core Kinase Domain also contains other interesting chemical elements:

Potassium

(K)

1 atom

The binding sites of Magnesium atom in the Structure of A PAR3-Inhibitory Peptide Bound to Pkciota Core Kinase Domain (pdb code 5li1). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Structure of A PAR3-Inhibitory Peptide Bound to Pkciota Core Kinase Domain, PDB code: 5li1:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Structure of A PAR3-Inhibitory Peptide Bound to Pkciota Core Kinase Domain


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 PAR3-Inhibitory Peptide Bound to Pkciota Core Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg604 b:16.3 occ:1.00 O A:HOH781 2.0 34.6 1.0 O1A A:ANP601 2.0 25.8 1.0 O2B A:ANP601 2.4 29.1 1.0 OD1 A:ASN383 2.4 20.1 1.0 O A:HOH774 2.6 36.1 1.0 OD2 A:ASP396 2.6 23.3 1.0 CG A:ASN383 3.3 21.1 1.0 PA A:ANP601 3.4 29.0 1.0 PB A:ANP601 3.5 28.6 1.0 CG A:ASP396 3.5 26.3 1.0 ND2 A:ASN383 3.6 14.3 1.0 O A:HOH770 3.7 53.4 1.0 O3A A:ANP601 3.8 28.6 1.0 CB A:ASP396 3.9 13.7 1.0 O A:HOH746 3.9 40.4 1.0 N3B A:ANP601 3.9 28.3 1.0 O5' A:ANP601 4.4 28.8 1.0 O2A A:ANP601 4.4 28.8 1.0 C5' A:ANP601 4.5 28.0 1.0 O3' A:ANP601 4.6 29.2 1.0 OD1 A:ASP396 4.6 29.2 1.0 CB A:ASN383 4.8 15.7 1.0 OD2 A:ASP378 4.8 22.6 1.0 OG B:SER12 4.8 22.2 1.0 O1B A:ANP601 4.8 27.1 1.0 CD A:LYS380 4.9 18.2 1.0 C3' A:ANP601 4.9 28.9 1.0 O A:HOH807 4.9 36.8 1.0

Magnesium binding site 2 out of 2 in the Structure of A PAR3-Inhibitory Peptide Bound to Pkciota Core Kinase Domain


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of A PAR3-Inhibitory Peptide Bound to Pkciota Core Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg605 b:40.1 occ:1.00 OD1 A:ASP292 2.6 74.0 1.0 OD2 A:ASP292 2.8 75.2 1.0 O B:HOH113 2.9 47.9 1.0 CG A:ASP292 3.0 80.8 1.0 O B:LYS16 3.2 36.8 1.0 OD1 A:ASP295 3.2 26.5 1.0 OD2 A:ASP295 3.3 30.5 1.0 OE1 A:GLU294 3.5 60.4 1.0 CG A:ASP295 3.5 46.7 1.0 OG1 B:THR18 3.5 33.9 1.0 C B:LYS16 3.6 39.7 1.0 CB A:GLU294 3.8 31.8 1.0 N B:THR18 3.9 28.7 1.0 N B:ARG17 4.1 25.2 1.0 CA B:ARG17 4.2 27.5 1.0 C B:ARG17 4.2 26.7 1.0 N A:ASP295 4.3 27.3 1.0 CA B:LYS16 4.4 27.4 1.0 CD A:GLU294 4.5 36.9 1.0 CB A:ASP292 4.6 55.7 1.0 C A:GLU294 4.6 27.5 1.0 CB B:THR18 4.6 32.7 1.0 CB A:ASP295 4.6 25.8 1.0 CA B:THR18 4.7 42.6 1.0 CA A:GLU294 4.7 30.1 1.0 CG A:GLU294 4.8 34.6 1.0 CA A:ASP295 4.8 25.0 1.0

E.V.Soriano, M.E.Ivanova, G.Fletcher, P.Riou, P.P.Knowles, K.Barnouin, A.Purkiss, B.Kostelecky, P.Saiu, M.Linch, A.Elbediwy, S.Kjr, N.O'reilly, A.P.Snijders, P.J.Parker, B.J.Thompson, N.Q.Mcdonald. Apkc Inhibition By PAR3 CR3 Flanking Regions Controls Substrate Access and Underpins Apical-Junctional Polarization. Dev.Cell V. 38 384 2016.
ISSN: ISSN 1534-5807
PubMed: 27554858
DOI: 10.1016/J.DEVCEL.2016.07.018