Chlorine in PDB 7ypz: Zafirlukast in Complex with CRM1-Ran-RANBP1

The structure of Zafirlukast in Complex with CRM1-Ran-RANBP1, PDB code: 7ypz 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)	50.01 / 2.15
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	105.782, 105.782, 304.905, 90, 90, 90
R / Rfree (%)	18.3 / 21.6

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

Magnesium	(Mg)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Zafirlukast in Complex with CRM1-Ran-RANBP1 (pdb code 7ypz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Zafirlukast in Complex with CRM1-Ran-RANBP1, PDB code: 7ypz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Zafirlukast 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 Zafirlukast in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:87.0 occ:1.00 O A:LYS152 3.5 42.8 1.0 OD2 A:ASP211 3.9 82.1 1.0 CG A:LYS152 3.9 47.7 1.0 OE1 B:GLU105 4.0 61.9 1.0 OD2 A:ASP214 4.0 81.3 1.0 NH2 A:ARG29 4.1 49.8 1.0 NZ B:LYS92 4.2 68.4 1.0 CD2 A:PHE35 4.2 48.6 1.0 CG A:PHE35 4.3 49.7 1.0 CB A:PHE35 4.4 48.4 1.0 CE A:LYS152 4.4 54.9 1.0 C A:LYS152 4.5 43.4 1.0 CD A:LYS152 4.8 50.0 1.0 CA A:LYS152 4.8 43.0 1.0 CE2 A:PHE35 4.9 48.5 1.0 CG A:ASP211 4.9 77.5 1.0 CB A:LYS152 5.0 44.5 1.0

Chlorine binding site 2 out of 4 in the Zafirlukast 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 Zafirlukast in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1101 b:79.2 occ:1.00 NE2 C:HIS609 3.4 54.8 1.0 CD C:LYS567 3.7 56.3 1.0 O C:HOH1493 3.7 60.0 1.0 CE C:LYS567 3.8 56.9 1.0 CD2 C:HIS609 3.8 55.3 1.0 NZ C:LYS567 4.0 59.1 1.0 CG C:LYS567 4.3 54.7 1.0 CD1 C:TYR608 4.3 66.0 1.0 CB C:TYR608 4.5 60.1 1.0 CE1 C:HIS609 4.6 56.1 1.0 CG C:TYR608 4.7 63.9 1.0 CB C:LYS567 5.0 53.6 1.0

Chlorine binding site 3 out of 4 in the Zafirlukast 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 3 of Zafirlukast in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1102 b:92.8 occ:1.00 CB C:SER187 4.1 53.3 1.0 O C:LYS183 4.2 42.8 1.0 OD1 C:ASN184 4.2 52.4 1.0 OG C:SER187 4.3 55.0 1.0 CB C:LYS183 4.4 44.5 1.0 CE1 C:PHE167 4.4 41.9 1.0 C C:LYS183 4.4 44.7 1.0 CZ C:PHE167 4.6 42.4 1.0 N C:ASN184 4.8 44.5 1.0 CA C:ASN184 5.0 46.3 1.0

Chlorine binding site 4 out of 4 in the Zafirlukast 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 4 of Zafirlukast in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1103 b:82.5 occ:1.00 O C:ARG325 3.4 42.1 1.0 N C:ALA328 3.7 45.5 1.0 C C:ARG325 3.8 44.0 1.0 N C:ARG327 3.8 44.0 1.0 O C:ALA324 3.8 45.4 1.0 CB C:ALA328 4.0 47.2 1.0 CG C:ARG327 4.1 43.5 1.0 N C:ASN326 4.1 42.6 1.0 O C:HOH1565 4.1 63.2 1.0 O C:LEU323 4.3 39.3 1.0 C C:ASN326 4.4 43.4 1.0 C C:ALA324 4.5 42.1 1.0 CA C:ALA328 4.5 46.9 1.0 CA C:ASN326 4.5 42.5 1.0 CA C:ARG325 4.5 44.2 1.0 CA C:ARG327 4.6 44.8 1.0 C C:ARG327 4.6 44.1 1.0 NE C:ARG327 4.7 42.6 1.0 O C:HOH1483 4.7 57.9 1.0 N C:ARG325 4.8 43.4 1.0 CB C:ARG327 4.8 44.2 1.0 O C:HOH1507 4.8 69.7 1.0 CZ C:ARG327 5.0 42.5 1.0

W.Huang, J.Wang, X.Shen, Y.Lei, X.Chen, D.Jia, X.Zhang, Q.Sun. Searching For Novel Noncovalent Nuclear Export Inhibitors Through A Drug Repurposing Approach. J.Med.Chem. V. 66 1574 2023.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.2C01772