Magnesium in PDB 3aln: Crystal Structure of Human Non-Phosphorylated MKK4 Kinase Domain Complexed with Amp-Pnp

All present enzymatic activity of Crystal Structure of Human Non-Phosphorylated MKK4 Kinase Domain Complexed with Amp-Pnp:
2.7.12.2;

The structure of Crystal Structure of Human Non-Phosphorylated MKK4 Kinase Domain Complexed with Amp-Pnp, PDB code: 3aln was solved by T.Matsumoto, T.Kinoshita, Y.Kirii, K.Yokota, K.Hamada, T.Tada, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.00 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.508, 76.123, 173.126, 90.00, 90.00, 90.00
R / Rfree (%)	28.4 / 37.8

The binding sites of Magnesium atom in the Crystal Structure of Human Non-Phosphorylated MKK4 Kinase Domain Complexed with Amp-Pnp (pdb code 3aln). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Human Non-Phosphorylated MKK4 Kinase Domain Complexed with Amp-Pnp, PDB code: 3aln:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Human Non-Phosphorylated MKK4 Kinase Domain Complexed with Amp-Pnp


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 Non-Phosphorylated MKK4 Kinase Domain Complexed with Amp-Pnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg406 b:53.5 occ:1.00 O2B A:ANP1 1.8 52.7 1.0 O1A A:ANP1 1.8 43.3 1.0 O2G A:ANP1 2.2 34.7 1.0 PB A:ANP1 2.6 46.0 1.0 OD1 A:ASN234 2.7 44.6 1.0 PA A:ANP1 2.8 50.2 1.0 O3A A:ANP1 3.0 50.3 1.0 PG A:ANP1 3.0 45.7 1.0 N3B A:ANP1 3.1 44.4 1.0 OD2 A:ASP247 3.1 63.5 1.0 CG A:ASP247 3.3 55.6 1.0 OD1 A:ASP247 3.3 48.5 1.0 O1G A:ANP1 3.5 33.3 1.0 O2A A:ANP1 3.6 52.6 1.0 NZ A:LYS131 3.7 33.1 1.0 CG A:ASN234 3.7 35.8 1.0 ND2 A:ASN234 4.0 42.7 1.0 O1B A:ANP1 4.1 50.0 1.0 OG A:SER233 4.2 29.8 1.0 O5' A:ANP1 4.2 58.1 1.0 CB A:ASP247 4.2 48.2 1.0 CE A:LYS131 4.3 37.9 1.0 O4' A:ANP1 4.3 61.5 1.0 O3G A:ANP1 4.4 37.6 1.0 CD A:LYS131 4.5 41.2 1.0 O A:SER233 4.7 27.2 1.0 C4' A:ANP1 4.7 58.5 1.0 C5' A:ANP1 4.7 57.5 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Human Non-Phosphorylated MKK4 Kinase Domain Complexed with Amp-Pnp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human Non-Phosphorylated MKK4 Kinase Domain Complexed with Amp-Pnp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg406 b:63.8 occ:1.00 OD2 B:ASP247 1.9 68.1 1.0 O2G B:ANP1 1.9 41.2 1.0 O1A B:ANP1 2.2 71.0 1.0 O2B B:ANP1 2.3 43.0 1.0 PG B:ANP1 2.7 66.2 1.0 OD1 B:ASN234 2.9 58.4 1.0 PA B:ANP1 3.1 66.8 1.0 N3B B:ANP1 3.1 60.4 1.0 CG B:ASP247 3.1 62.1 1.0 PB B:ANP1 3.1 55.4 1.0 O3G B:ANP1 3.1 42.9 1.0 ND2 B:ASN234 3.3 51.0 1.0 O2A B:ANP1 3.4 99.0 1.0 CG B:ASN234 3.4 57.6 1.0 NZ B:LYS131 3.5 28.1 1.0 O3A B:ANP1 3.6 67.7 1.0 CB B:ASP247 3.9 53.2 1.0 OD1 B:ASP247 4.0 50.0 1.0 O1G B:ANP1 4.2 74.0 1.0 OD2 B:ASP229 4.5 64.5 1.0 CE B:LYS131 4.5 32.1 1.0 O1B B:ANP1 4.5 44.7 1.0 O5' B:ANP1 4.6 83.6 1.0 CB B:ASN234 4.8 56.8 1.0 O B:SER233 4.8 29.4 1.0 SG B:CYS246 4.8 50.1 1.0

T.Matsumoto, T.Kinoshita, Y.Kirii, K.Yokota, K.Hamada, T.Tada. Crystal Structures of MKK4 Kinase Domain Reveal That Substrate Peptide Binds to An Allosteric Site and Induces An Auto-Inhibition State Biochem.Biophys.Res.Commun. V. 400 369 2010.
ISSN: ISSN 0006-291X
PubMed: 20732303
DOI: 10.1016/J.BBRC.2010.08.071