Magnesium in PDB 8hq3: KL1 in Complex with CRM1-Ran-RANBP1

The structure of KL1 in Complex with CRM1-Ran-RANBP1, PDB code: 8hq3 was solved by Q.Sun, L.Jian, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.01 / 2.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	105.079, 105.079, 305.368, 90, 90, 90
R / Rfree (%)	17.6 / 21

The structure of KL1 in Complex with CRM1-Ran-RANBP1 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the KL1 in Complex with CRM1-Ran-RANBP1 (pdb code 8hq3). 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 KL1 in Complex with CRM1-Ran-RANBP1, PDB code: 8hq3:

Magnesium binding site 1 out of 1 in the KL1 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of KL1 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:42.2 occ:1.00 OG1 A:THR24 2.0 33.4 1.0 O A:HOH426 2.0 30.0 1.0 O2G A:GTP307 2.0 20.0 1.0 O2B A:GTP307 2.0 20.0 1.0 OG1 A:THR42 2.1 36.4 1.0 O A:HOH409 2.2 30.0 1.0 CB A:THR24 3.0 37.5 1.0 CB A:THR42 3.1 39.1 1.0 PG A:GTP307 3.2 20.0 1.0 PB A:GTP307 3.2 20.0 1.0 O3B A:GTP307 3.3 20.0 1.0 N A:THR42 3.7 37.7 1.0 O2A A:GTP307 3.8 20.0 1.0 N A:THR24 3.9 34.6 1.0 O3G A:GTP307 3.9 20.0 1.0 CA A:THR42 4.0 38.3 1.0 CG2 A:THR24 4.0 37.9 1.0 CA A:THR24 4.0 35.8 1.0 OD2 A:ASP65 4.0 47.4 1.0 OD1 A:ASP65 4.1 43.6 1.0 O A:HOH420 4.2 46.2 1.0 O3A A:GTP307 4.2 20.0 1.0 CG2 A:THR42 4.2 39.1 1.0 O1B A:GTP307 4.3 20.0 1.0 O1G A:GTP307 4.4 20.0 1.0 CG A:ASP65 4.5 43.4 1.0 PA A:GTP307 4.5 20.0 1.0 O A:VAL40 4.6 39.7 1.0 O A:THR66 4.7 35.6 1.0 C A:ALA41 4.7 41.8 1.0 CB A:LYS23 4.9 35.4 1.0 O A:HOH418 4.9 44.8 1.0 O1A A:GTP307 4.9 20.0 1.0 C A:LYS23 5.0 34.8 1.0

L.Jian, R.Zscherp, U.Beutling, X.Shen, S.Xu, X.Zhang, M.Bronstrup, P.Klahn, Q.Sun. Discovery of Aminoratjadone Derivatives As Potent Noncovalent CRM1 Inhibitors. J.Med.Chem. V. 66 11940 2023.
ISSN: ISSN 0022-2623
PubMed: 37595020
DOI: 10.1021/ACS.JMEDCHEM.3C00549