Chlorine in PDB 6lq9: S109 in Complex with CRM1-Ran-RANBP1

The structure of S109 in Complex with CRM1-Ran-RANBP1, PDB code: 6lq9 was solved by Q.Sun, Y.Lei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.71 / 2.50
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	105.105, 105.105, 303.825, 90, 90, 90
R / Rfree (%)	19 / 22.8

The structure of S109 in Complex with CRM1-Ran-RANBP1 also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Magnesium	(Mg)	1 atom

The binding sites of Chlorine atom in the S109 in Complex with CRM1-Ran-RANBP1 (pdb code 6lq9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the S109 in Complex with CRM1-Ran-RANBP1, PDB code: 6lq9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the S109 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 S109 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:100.5 occ:1.00 O C:HOH1287 3.1 68.2 1.0 N A:ALA133 3.5 59.4 1.0 CD A:LYS132 3.6 81.5 1.0 O C:HOH1528 3.6 57.2 1.0 NE A:ARG129 3.8 57.2 1.0 O C:HOH1307 3.9 54.7 1.0 CD A:ARG129 3.9 58.7 1.0 CB A:ALA133 3.9 61.2 1.0 CA A:LYS132 4.1 61.3 1.0 CZ A:ARG129 4.2 57.3 1.0 CE A:LYS132 4.2 84.2 1.0 C A:LYS132 4.3 59.6 1.0 CA A:ALA133 4.4 58.9 1.0 NH1 A:ARG129 4.4 56.8 1.0 O C:HOH1440 4.5 58.3 1.0 CB A:LYS132 4.5 67.8 1.0 CG A:LYS132 4.6 75.3 1.0 CG A:ARG129 4.7 59.6 1.0 NH2 A:ARG129 4.9 57.9 1.0

Chlorine binding site 2 out of 2 in the S109 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 S109 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1101 b:79.1 occ:1.00 CL C:EQF1101 0.0 79.1 1.0 C1 C:EQF1101 1.8 77.2 1.0 N1 C:EQF1101 2.7 78.2 1.0 C2 C:EQF1101 2.8 78.7 1.0 F1 C:EQF1101 2.9 78.9 1.0 C12 C:EQF1101 3.1 80.6 1.0 F2 C:EQF1101 3.2 84.9 1.0 CG2 C:ILE555 3.5 59.8 1.0 CE2 C:PHE583 3.9 70.3 1.0 CB C:ILE555 3.9 59.6 1.0 CZ C:PHE583 3.9 70.8 1.0 C5 C:EQF1101 4.0 79.2 1.0 CD1 C:ILE555 4.0 63.4 1.0 C3 C:EQF1101 4.1 77.1 1.0 CG C:LYS579 4.3 67.2 1.0 F3 C:EQF1101 4.5 82.5 1.0 C4 C:EQF1101 4.6 78.2 1.0 CG1 C:ILE555 4.6 62.0 1.0 O C:ALA552 4.9 62.7 1.0 N3 C:EQF1101 4.9 84.0 1.0 C11 C:EQF1101 4.9 84.7 1.0 CD2 C:LEU536 4.9 72.4 1.0 N2 C:EQF1101 5.0 82.9 1.0 C9 C:EQF1101 5.0 85.7 1.0

Y.Lei, Q.An, X.F.Shen, M.Sui, C.Li, D.Jia, Y.Luo, Q.Sun. Structure-Guided Design of the First Noncovalent Small-Molecule Inhibitor of CRM1. J.Med.Chem. V. 64 6596 2021.
ISSN: ISSN 0022-2623
PubMed: 33974430
DOI: 10.1021/ACS.JMEDCHEM.0C01675