Magnesium in PDB 1x8b: Structure of Human WEE1A Kinase: Kinase Domain Complexed with Inhibitor PD0407824

All present enzymatic activity of Structure of Human WEE1A Kinase: Kinase Domain Complexed with Inhibitor PD0407824:
2.7.1.112;

The structure of Structure of Human WEE1A Kinase: Kinase Domain Complexed with Inhibitor PD0407824, PDB code: 1x8b was solved by C.J.Squire, J.M.Dickson, I.Ivanovic, E.N.Baker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.14 / 1.81
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	69.782, 69.782, 157.017, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 23.7

The binding sites of Magnesium atom in the Structure of Human WEE1A Kinase: Kinase Domain Complexed with Inhibitor PD0407824 (pdb code 1x8b). 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 Human WEE1A Kinase: Kinase Domain Complexed with Inhibitor PD0407824, PDB code: 1x8b:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Structure of Human WEE1A Kinase: Kinase Domain Complexed with Inhibitor PD0407824


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Human WEE1A Kinase: Kinase Domain Complexed with Inhibitor PD0407824 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg601 b:33.3 occ:1.00 OD1 A:ASN431 2.2 21.8 1.0 O A:HOH725 2.3 29.1 1.0 OD1 A:ASP463 2.3 25.2 1.0 O A:HOH676 2.4 30.8 1.0 O A:HOH695 2.8 43.1 1.0 CG A:ASN431 3.3 21.2 1.0 CG A:ASP463 3.3 26.1 1.0 CB A:ASP463 3.6 22.8 1.0 ND2 A:ASN431 3.7 20.4 1.0 O A:SER430 4.3 23.8 1.0 OD2 A:ASP463 4.4 23.8 1.0 CB A:ASN431 4.6 20.3 1.0 OG A:SER430 4.6 24.1 1.0 C A:SER430 4.8 21.6 1.0 CE A:LYS428 4.8 22.6 1.0 CA A:ASN431 4.8 21.8 1.0 C12 A:824901 5.0 25.4 1.0 C11 A:824901 5.0 24.6 1.0 O A:HOH608 5.0 20.0 1.0

Magnesium binding site 2 out of 2 in the Structure of Human WEE1A Kinase: Kinase Domain Complexed with Inhibitor PD0407824


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of Human WEE1A Kinase: Kinase Domain Complexed with Inhibitor PD0407824 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:37.8 occ:1.00 OD1 A:ASN342 2.4 44.4 1.0 O A:HOH641 2.5 26.0 1.0 O A:GLY465 2.5 21.4 1.0 O A:HOH681 2.6 25.9 1.0 O A:ASN342 2.7 27.3 1.0 CG A:ASN342 3.2 38.0 1.0 C A:GLY465 3.3 21.2 1.0 C A:ASN342 3.6 28.2 1.0 ND2 A:ASN342 3.8 42.0 1.0 CB A:ARG345 3.8 24.2 1.0 CA A:GLY465 4.0 22.1 1.0 CA A:ASN342 4.0 30.0 1.0 N A:GLU346 4.1 20.1 1.0 CB A:ASN342 4.2 31.9 1.0 N A:HIS466 4.2 20.8 1.0 NE A:ARG345 4.3 26.6 1.0 CA A:HIS466 4.4 20.9 1.0 O A:VAL467 4.5 20.9 1.0 O A:LEU464 4.5 23.0 1.0 CB A:GLU346 4.6 20.9 1.0 NH2 A:ARG345 4.6 29.7 1.0 C A:ARG345 4.6 21.7 1.0 CA A:GLU346 4.7 20.9 1.0 CA A:ARG345 4.7 22.1 1.0 N A:ALA343 4.7 25.9 1.0 N A:VAL467 4.8 21.1 1.0 C A:HIS466 4.8 20.5 1.0 CZ A:ARG345 4.8 26.9 1.0 N A:ARG345 5.0 22.1 1.0 CG A:ARG345 5.0 29.1 1.0

C.J.Squire, J.M.Dickson, I.Ivanovic, E.N.Baker. Structure and Inhibition of the Human Cell Cycle Checkpoint Kinase, WEE1A Kinase: An Atypical Tyrosine Kinase with A Key Role in CDK1 Regulation Structure V. 13 541 2005.
ISSN: ISSN 0969-2126
PubMed: 15837193
DOI: 10.1016/J.STR.2004.12.017