Chlorine in PDB 8hq6: KL2 in Complex with CRM1-Ran-RANBP1

The structure of KL2 in Complex with CRM1-Ran-RANBP1, PDB code: 8hq6 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)	99.19 / 2.03
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	104.752, 104.752, 302.806, 90, 90, 90
R / Rfree (%)	19.1 / 22.4

The structure of KL2 in Complex with CRM1-Ran-RANBP1 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the KL2 in Complex with CRM1-Ran-RANBP1 (pdb code 8hq6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the KL2 in Complex with CRM1-Ran-RANBP1, PDB code: 8hq6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the KL2 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of KL2 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1103 b:75.7 occ:1.00 O C:HOH1555 3.5 48.3 1.0 NE2 C:HIS609 3.6 46.9 1.0 CE C:LYS567 3.6 46.4 1.0 CD C:LYS567 3.7 46.8 1.0 NZ C:LYS567 3.9 51.0 1.0 CD2 C:HIS609 3.9 47.8 1.0 CB C:TYR608 4.2 50.5 1.0 CD1 C:TYR608 4.3 58.2 1.0 CG C:LYS567 4.4 44.6 1.0 CG C:TYR608 4.5 54.4 1.0 CE1 C:HIS609 4.9 50.5 1.0

Chlorine binding site 2 out of 2 in the KL2 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of KL2 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1104 b:67.0 occ:1.00 O C:HOH1681 2.8 47.6 1.0 O A:HOH409 2.8 62.5 1.0 O C:HOH1450 3.3 34.0 1.0 CD C:GLN313 3.9 36.0 1.0 CB C:GLU357 3.9 33.5 1.0 CG C:GLN313 4.0 34.3 1.0 O A:LEU144 4.1 30.7 1.0 OE1 C:GLN313 4.1 39.8 1.0 N C:LEU358 4.2 33.6 1.0 NE2 C:GLN313 4.2 37.7 1.0 CD2 A:HIS139 4.3 34.3 1.0 C C:GLU357 4.3 32.9 1.0 CA A:ARG140 4.4 34.0 1.0 CA C:LEU358 4.6 32.6 1.0 O C:GLU357 4.7 34.7 1.0 O C:HOH1673 4.7 48.5 1.0 O A:ARG140 4.7 36.5 1.0 CB C:LEU358 4.7 34.0 1.0 CA C:GLU357 4.8 32.8 1.0 O A:HIS139 4.8 31.7 1.0 CB C:GLN313 4.8 34.0 1.0 O C:HOH1340 5.0 35.2 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