Fluorine 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:

Chlorine	(Cl)	2 atoms
Magnesium	(Mg)	1 atom

The binding sites of Fluorine atom in the S109 in Complex with CRM1-Ran-RANBP1 (pdb code 6lq9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the S109 in Complex with CRM1-Ran-RANBP1, PDB code: 6lq9:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the S109 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of S109 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:82.5 occ:1.00 F3 C:EQF1101 0.0 82.5 1.0 C12 C:EQF1101 1.3 80.6 1.0 F2 C:EQF1101 2.1 84.9 1.0 F1 C:EQF1101 2.3 78.9 1.0 C2 C:EQF1101 2.3 78.7 1.0 C3 C:EQF1101 2.7 77.1 1.0 C1 C:EQF1101 3.6 77.2 1.0 CG1 C:VAL576 3.6 59.4 1.0 CG2 C:THR575 3.8 64.6 1.0 CA C:VAL576 3.8 59.4 1.0 CB C:VAL576 4.0 58.7 1.0 C4 C:EQF1101 4.1 78.2 1.0 N C:VAL576 4.1 59.9 1.0 CE1 C:PHE572 4.1 67.5 1.0 C C:THR575 4.4 61.8 1.0 CZ C:PHE572 4.4 66.0 1.0 CB C:LYS579 4.4 64.7 1.0 CL C:EQF1101 4.5 79.1 1.0 O C:THR575 4.5 61.0 1.0 CG C:LYS579 4.6 67.2 1.0 CB C:THR575 4.7 64.1 1.0 N1 C:EQF1101 4.7 78.2 1.0 C5 C:EQF1101 4.9 79.2 1.0 CD1 C:PHE572 5.0 67.2 1.0

Fluorine binding site 2 out of 3 in the S109 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of S109 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:78.9 occ:1.00 F1 C:EQF1101 0.0 78.9 1.0 C12 C:EQF1101 1.3 80.6 1.0 F2 C:EQF1101 2.1 84.9 1.0 F3 C:EQF1101 2.3 82.5 1.0 C2 C:EQF1101 2.4 78.7 1.0 CL C:EQF1101 2.9 79.1 1.0 C1 C:EQF1101 2.9 77.2 1.0 C3 C:EQF1101 3.6 77.1 1.0 CB C:VAL576 3.6 58.7 1.0 CA C:VAL576 3.7 59.4 1.0 CB C:LYS579 3.7 64.7 1.0 CG C:LYS579 3.7 67.2 1.0 CG1 C:VAL576 3.9 59.4 1.0 N1 C:EQF1101 4.2 78.2 1.0 O C:VAL576 4.4 60.5 1.0 C C:VAL576 4.6 59.1 1.0 CG2 C:ILE555 4.6 59.8 1.0 N C:VAL576 4.6 59.9 1.0 C4 C:EQF1101 4.7 78.2 1.0 CD C:LYS579 4.8 71.0 1.0 C5 C:EQF1101 4.9 79.2 1.0 O C:THR575 4.9 61.0 1.0 CG2 C:VAL576 5.0 58.5 1.0

Fluorine binding site 3 out of 3 in the S109 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of S109 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:84.9 occ:1.00 F2 C:EQF1101 0.0 84.9 1.0 C12 C:EQF1101 1.3 80.6 1.0 F3 C:EQF1101 2.1 82.5 1.0 F1 C:EQF1101 2.1 78.9 1.0 C2 C:EQF1101 2.2 78.7 1.0 C1 C:EQF1101 2.9 77.2 1.0 CL C:EQF1101 3.2 79.1 1.0 C3 C:EQF1101 3.2 77.1 1.0 CG2 C:ILE555 3.5 59.8 1.0 N1 C:EQF1101 4.1 78.2 1.0 CD2 C:LEU536 4.2 72.4 1.0 CG1 C:VAL576 4.4 59.4 1.0 C4 C:EQF1101 4.4 78.2 1.0 CZ C:PHE572 4.4 66.0 1.0 CE1 C:PHE572 4.6 67.5 1.0 CG2 C:ILE532 4.7 82.3 1.0 C5 C:EQF1101 4.7 79.2 1.0 CB C:VAL576 4.8 58.7 1.0 CB C:ILE555 4.8 59.6 1.0 CG1 C:VAL559 4.9 56.8 1.0 CG C:LEU536 5.0 73.6 1.0 CD1 C:ILE555 5.0 63.4 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