Chlorine in PDB 4hat: Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1- Ran-RANBP1

The structure of Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1- Ran-RANBP1, PDB code: 4hat 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 / 1.78
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	105.678, 105.678, 305.509, 90.00, 90.00, 90.00
R / Rfree (%)	13.6 / 17.3

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

Chlorine binding site 1 out of 4 in the Crystal Structure of CRM1 Inhibitor Leptomycin B 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 Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1- Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1106 b:68.1 occ:1.00 O C:HOH1259 3.5 27.1 1.0 N C:GLU1009 3.5 19.1 1.0 CB C:GLU1009 3.8 22.5 0.5 CB C:GLU1009 3.8 23.6 0.5 CB C:THR1007 3.9 17.3 1.0 N C:SER1008 4.0 18.8 1.0 OG1 C:THR1007 4.1 18.3 1.0 CB C:SER1008 4.1 25.8 1.0 CA C:GLU1009 4.2 20.7 0.5 CA C:GLU1009 4.2 20.3 0.5 O C:HOH1243 4.3 28.5 1.0 C C:SER1008 4.4 19.6 1.0 CA C:SER1008 4.4 20.5 1.0 C C:THR1007 4.7 17.3 1.0 CA C:THR1007 4.8 16.6 1.0 CG2 C:THR1007 4.8 16.7 1.0 O C:HOH1493 4.8 49.3 1.0 OG C:SER1008 4.8 32.6 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of CRM1 Inhibitor Leptomycin B 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 Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1- Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1107 b:54.0 occ:1.00 O C:LYS605 3.1 28.1 1.0 N C:TYR608 3.2 22.5 1.0 CB C:TYR608 3.3 28.4 1.0 O C:HOH1764 3.3 45.6 1.0 C C:CYS606 3.4 21.0 1.0 N C:LYS607 3.6 21.6 1.0 CA C:CYS606 3.6 21.6 1.0 O C:CYS606 3.8 22.3 1.0 CA C:TYR608 3.8 24.5 1.0 C C:LYS605 3.9 23.3 1.0 N C:CYS606 4.1 21.0 1.0 O C:HOH1728 4.2 47.7 1.0 C C:LYS607 4.2 22.5 1.0 CD C:LYS607 4.3 29.4 1.0 CA C:LYS607 4.4 21.1 1.0 CE C:LYS567 4.4 39.2 1.0 CG C:LYS607 4.4 25.5 1.0 NZ C:LYS567 4.4 42.8 1.0 CD2 C:HIS609 4.5 25.3 1.0 CG C:TYR608 4.6 33.7 1.0 CD C:LYS567 4.6 36.1 1.0 N C:HIS609 4.6 23.1 1.0 C C:TYR608 4.8 24.4 1.0 O C:HOH1520 4.8 40.6 1.0 CE C:LYS607 4.8 31.4 1.0 CB C:CYS606 5.0 23.0 1.0 CB C:LYS607 5.0 22.0 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of CRM1 Inhibitor Leptomycin B 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 Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1- Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1108 b:64.0 occ:1.00 O C:HOH1366 3.2 37.6 1.0 NE2 C:GLN62 3.4 30.3 1.0 O C:PRO61 3.5 22.9 1.0 O A:HOH544 3.6 46.7 1.0 C C:PRO61 3.8 23.6 1.0 CB C:ASN113 3.8 35.0 1.0 CB C:PRO61 3.8 29.7 1.0 N C:LEU114 4.0 25.6 1.0 N C:GLN62 4.1 23.8 1.0 CB C:PHE65 4.1 20.4 1.0 CB C:LEU114 4.2 26.6 1.0 CD1 C:PHE65 4.2 23.5 1.0 CA C:LEU114 4.3 25.5 1.0 CA C:GLN62 4.4 22.6 1.0 CA C:PRO61 4.4 25.7 1.0 CD C:GLN62 4.4 28.9 1.0 CD1 A:ILE81 4.4 24.3 1.0 C C:ASN113 4.4 26.8 1.0 CG2 A:ILE81 4.6 22.3 1.0 CG C:PHE65 4.6 21.3 1.0 CG C:GLN62 4.6 25.4 1.0 ND2 C:ASN113 4.8 43.2 1.0 CA C:ASN113 4.8 29.1 1.0 CD1 C:LEU114 4.9 25.9 1.0 CG C:ASN113 4.9 40.2 1.0 O C:HOH1785 5.0 52.1 1.0 CG1 A:ILE81 5.0 22.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of CRM1 Inhibitor Leptomycin B 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 Crystal Structure of CRM1 Inhibitor Leptomycin B in Complex with CRM1- Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1109 b:75.8 occ:1.00 NH1 C:ARG227 3.4 51.8 1.0 OE2 C:GLU191 3.9 54.9 1.0 CE2 C:TYR228 4.1 33.8 1.0 CD2 C:TYR228 4.1 28.9 1.0 OE1 C:GLU191 4.1 52.4 1.0 CG C:ARG227 4.4 40.0 1.0 CD C:GLU191 4.4 46.8 1.0 O C:ARG227 4.6 27.7 1.0 CZ C:TYR228 4.6 34.0 1.0 CZ C:ARG227 4.6 48.4 1.0 CG C:TYR228 4.6 28.1 1.0 CD C:ARG227 4.6 44.7 1.0 CA C:TYR228 4.7 28.7 1.0 C C:ARG227 4.7 29.1 1.0 N C:TYR228 4.7 26.8 1.0 CB C:ARG227 4.8 37.3 1.0 OE1 C:GLU231 4.9 47.3 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