Chlorine in PDB 4gmx: Crystal Structure of KPT185 in Complex with CRM1-Ran-RANBP1

The structure of Crystal Structure of KPT185 in Complex with CRM1-Ran-RANBP1, PDB code: 4gmx 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 / 2.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	106.488, 106.488, 306.796, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 19.7

The structure of Crystal Structure of KPT185 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 Crystal Structure of KPT185 in Complex with CRM1-Ran-RANBP1 (pdb code 4gmx). 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 KPT185 in Complex with CRM1-Ran-RANBP1, PDB code: 4gmx:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of KPT185 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 KPT185 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1108 b:71.8 occ:1.00 O C:HOH1258 3.2 36.6 1.0 N C:GLU1009 3.3 25.5 1.0 N C:SER1008 3.5 26.0 1.0 CB C:THR1007 3.6 25.1 1.0 CB C:GLU1009 3.7 28.9 1.0 OG1 C:THR1007 3.8 24.2 1.0 CB C:SER1008 3.9 32.2 1.0 CA C:SER1008 4.0 29.4 1.0 CA C:GLU1009 4.1 27.3 1.0 C C:SER1008 4.1 27.4 1.0 C C:THR1007 4.2 24.9 1.0 O C:HOH1242 4.4 44.1 1.0 CA C:THR1007 4.4 25.4 1.0 OG C:SER1008 4.4 35.6 1.0 CG2 C:THR1007 4.6 24.4 1.0 O C:HOH1483 4.8 60.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of KPT185 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 KPT185 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1109 b:66.3 occ:1.00 O C:LYS605 3.1 36.2 1.0 O C:HOH1733 3.2 67.9 1.0 N C:TYR608 3.3 32.5 1.0 CB C:TYR608 3.4 38.3 1.0 O C:HOH1703 3.4 62.6 1.0 C C:CYS606 3.5 31.0 1.0 N C:LYS607 3.5 31.7 1.0 CA C:CYS606 3.6 29.9 1.0 C C:LYS605 3.9 32.1 1.0 CA C:TYR608 3.9 33.7 1.0 O C:CYS606 3.9 28.5 1.0 N C:CYS606 4.1 28.6 1.0 CE C:LYS567 4.1 42.8 1.0 CG C:LYS607 4.2 36.0 1.0 C C:LYS607 4.2 31.8 1.0 CA C:LYS607 4.3 32.8 1.0 NZ C:LYS567 4.4 52.5 1.0 CD2 C:HIS609 4.5 34.9 1.0 O C:HOH1510 4.7 59.1 1.0 CG C:TYR608 4.7 42.3 1.0 N C:HIS609 4.7 31.3 1.0 C C:TYR608 4.9 32.0 1.0 CB C:LYS607 4.9 34.4 1.0 CD C:LYS607 4.9 38.5 1.0 CD C:LYS567 4.9 38.6 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of KPT185 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 KPT185 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1110 b:89.7 occ:1.00 O C:HOH1362 3.1 50.6 1.0 O C:HOH1842 3.3 68.4 1.0 NE2 C:GLN62 3.4 43.8 1.0 O C:PRO61 3.6 34.7 1.0 CB C:PRO61 3.7 39.0 1.0 C C:PRO61 3.7 34.5 1.0 CB C:ASN113 3.8 44.4 1.0 N C:GLN62 4.0 34.6 1.0 N C:LEU114 4.2 35.0 1.0 CA C:GLN62 4.3 33.5 1.0 CD1 C:PHE65 4.3 30.4 1.0 CB C:PHE65 4.3 30.4 1.0 CA C:PRO61 4.3 37.2 1.0 CD C:GLN62 4.4 40.1 1.0 CB C:LEU114 4.5 34.2 1.0 CG C:GLN62 4.5 37.8 1.0 CD1 A:ILE81 4.5 25.0 1.0 CG2 A:ILE81 4.5 25.2 1.0 O C:HOH1750 4.5 64.2 1.0 ND2 C:ASN113 4.6 51.1 1.0 C C:ASN113 4.6 35.6 1.0 CA C:LEU114 4.6 34.5 1.0 CG C:PHE65 4.7 30.3 1.0 CG C:ASN113 4.8 50.0 1.0 CA C:ASN113 4.8 40.1 1.0 CG1 A:ILE81 5.0 26.6 1.0 CG C:PRO61 5.0 41.2 1.0

R.Lapalombella, Q.Sun, K.Williams, L.Tangeman, S.Jha, Y.Zhong, V.Goettl, E.Mahoney, C.Berglund, S.Gupta, A.Farmer, R.Mani, A.J.Johnson, D.Lucas, X.Mo, D.Daelemans, V.Sandanayaka, S.Shechter, D.Mccauley, S.Shacham, M.Kauffman, Y.M.Chook, J.C.Byrd. Selective Inhibitors of Nuclear Export Show That CRM1/XPO1 Is A Target in Chronic Lymphocytic Leukemia. Blood V. 120 4621 2012.
ISSN: ISSN 0006-4971
PubMed: 23034282
DOI: 10.1182/BLOOD-2012-05-429506