Chlorine in PDB 4hay: Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1(K548E,K579Q)-Ran-RANBP1

The structure of Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1(K548E,K579Q)-Ran-RANBP1, PDB code: 4hay was solved by Q.Sun, Y.M.Chook, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.30
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	106.165, 106.165, 305.659, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 23

The structure of Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1(K548E,K579Q)-Ran-RANBP1 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1(K548E,K579Q)-Ran-RANBP1 (pdb code 4hay). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1(K548E,K579Q)-Ran-RANBP1, PDB code: 4hay:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1(K548E,K579Q)-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1(K548E,K579Q)-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1106 b:73.0 occ:1.00 CB C:THR1007 3.7 42.6 1.0 O C:HOH1259 3.7 58.3 1.0 N C:GLU1009 3.8 44.4 1.0 CB C:GLU1009 3.9 46.6 0.5 CB C:GLU1009 3.9 45.2 0.5 OG1 C:THR1007 3.9 43.4 1.0 O C:HOH1242 3.9 40.3 1.0 N C:SER1008 4.0 46.4 1.0 CA C:GLU1009 4.4 45.1 0.5 CA C:GLU1009 4.5 44.5 0.5 CG2 C:THR1007 4.5 41.1 1.0 CB C:SER1008 4.5 47.9 1.0 CA C:SER1008 4.7 47.1 1.0 CA C:THR1007 4.7 42.1 1.0 C C:THR1007 4.7 43.6 1.0 C C:SER1008 4.7 46.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1(K548E,K579Q)-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1(K548E,K579Q)-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1107 b:66.5 occ:1.00 O C:LYS605 3.1 48.7 1.0 CB C:TYR608 3.4 55.7 1.0 CA C:CYS606 3.5 46.8 1.0 C C:CYS606 3.5 47.8 1.0 N C:TYR608 3.5 52.9 1.0 N C:LYS607 3.8 46.7 1.0 C C:LYS605 3.8 46.8 1.0 O C:CYS606 3.9 46.8 1.0 CE C:LYS567 4.0 52.5 1.0 N C:CYS606 4.0 45.4 1.0 CA C:TYR608 4.0 54.3 1.0 CD C:LYS567 4.2 51.0 1.0 NZ C:LYS567 4.2 51.7 1.0 CD2 C:HIS609 4.2 53.5 1.0 C C:LYS607 4.6 51.3 1.0 CG C:TYR608 4.6 56.4 1.0 N C:HIS609 4.7 52.9 1.0 CD C:LYS607 4.7 53.9 1.0 CA C:LYS607 4.7 48.3 1.0 CB C:CYS606 4.8 48.3 1.0 CG C:LYS607 4.8 51.5 1.0 NE2 C:HIS609 4.8 52.6 1.0 CG C:LYS567 4.9 48.7 1.0 C C:TYR608 4.9 51.6 1.0 CE C:LYS607 5.0 56.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1(K548E,K579Q)-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1(K548E,K579Q)-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1108 b:81.4 occ:1.00 O C:HOH1355 3.1 50.0 1.0 NE2 C:GLN62 3.5 53.9 1.0 O C:PRO61 3.6 51.2 1.0 CB C:PRO61 3.7 58.7 1.0 C C:PRO61 3.7 55.4 1.0 CB C:ASN113 3.9 62.0 1.0 N C:GLN62 4.0 54.8 1.0 N C:LEU114 4.0 55.6 1.0 CD1 C:PHE65 4.2 50.9 1.0 CB C:PHE65 4.2 50.1 1.0 CB C:LEU114 4.2 55.9 1.0 CA C:PRO61 4.3 57.9 1.0 CA C:GLN62 4.3 53.3 1.0 CA C:LEU114 4.4 54.5 1.0 CD1 A:ILE81 4.5 52.2 1.0 CD C:GLN62 4.5 54.7 1.0 C C:ASN113 4.5 56.4 1.0 CG C:PHE65 4.6 50.8 1.0 CG2 A:ILE81 4.6 49.1 1.0 CG C:GLN62 4.7 53.9 1.0 ND2 C:ASN113 4.7 70.0 1.0 CA C:ASN113 4.8 59.0 1.0 CG C:ASN113 4.9 65.7 1.0 CG1 A:ILE81 4.9 50.7 1.0 CG C:PRO61 4.9 60.5 1.0

Q.Sun, Y.P.Carrasco, Y.Hu, X.Guo, H.Mirzaei, J.Macmillan, Y.M.Chook. Nuclear Export Inhibition Through Covalent Conjugation and Hydrolysis of Leptomycin B By CRM1. Proc.Natl.Acad.Sci.Usa V. 110 1303 2013.
ISSN: ISSN 0027-8424
PubMed: 23297231
DOI: 10.1073/PNAS.1217203110