Fluorine in PDB 4gpt: Crystal Structure of KPT251 in Complex with CRM1-Ran-RANBP1

The structure of Crystal Structure of KPT251 in Complex with CRM1-Ran-RANBP1, PDB code: 4gpt 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 / 2.22
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	105.941, 105.941, 305.480, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 21

The structure of Crystal Structure of KPT251 in Complex with CRM1-Ran-RANBP1 also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	5 atoms

The binding sites of Fluorine atom in the Crystal Structure of KPT251 in Complex with CRM1-Ran-RANBP1 (pdb code 4gpt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of KPT251 in Complex with CRM1-Ran-RANBP1, PDB code: 4gpt:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of KPT251 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 Crystal Structure of KPT251 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:60.3 occ:1.00 F26 C:51K1101 0.0 60.3 1.0 C23 C:51K1101 1.3 59.7 1.0 F25 C:51K1101 2.1 65.5 1.0 F24 C:51K1101 2.2 63.7 1.0 C17 C:51K1101 2.3 57.2 1.0 C18 C:51K1101 2.7 58.1 1.0 CG C:MET556 3.1 47.5 1.0 C16 C:51K1101 3.5 58.0 1.0 N C:MET556 3.6 47.0 1.0 CA C:MET556 3.7 48.3 1.0 CE2 C:PHE583 3.8 59.7 1.0 CG2 C:ILE555 3.9 54.6 1.0 CB C:MET556 4.0 48.1 1.0 C C:ILE555 4.0 47.1 1.0 CB C:ILE555 4.1 53.7 1.0 C13 C:51K1101 4.1 59.5 1.0 CD2 C:LEU580 4.2 42.7 1.0 O C:ILE555 4.4 48.5 1.0 SD C:MET556 4.5 48.4 1.0 O C:ALA552 4.5 47.8 1.0 CG2 C:VAL559 4.5 44.9 0.5 CD2 C:PHE583 4.5 57.8 1.0 CZ C:PHE583 4.7 58.0 1.0 C15 C:51K1101 4.7 63.8 1.0 CA C:ILE555 4.7 50.1 1.0 C14 C:51K1101 4.9 61.6 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of KPT251 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 Crystal Structure of KPT251 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:63.7 occ:1.00 F24 C:51K1101 0.0 63.7 1.0 C23 C:51K1101 1.3 59.7 1.0 F25 C:51K1101 2.1 65.5 1.0 F26 C:51K1101 2.2 60.3 1.0 C17 C:51K1101 2.3 57.2 1.0 C16 C:51K1101 2.7 58.0 1.0 CG2 C:VAL559 3.2 44.9 0.5 C18 C:51K1101 3.5 58.1 1.0 CG2 C:VAL559 3.6 45.2 0.5 CG1 C:VAL576 3.7 44.4 1.0 CG1 C:VAL559 3.9 44.9 0.5 CB C:VAL559 3.9 45.4 0.5 CG2 C:ILE555 4.0 54.6 1.0 C15 C:51K1101 4.0 63.8 1.0 CB C:VAL559 4.1 45.2 0.5 CG1 C:VAL559 4.1 44.7 0.5 CG2 C:VAL576 4.2 45.8 1.0 O C:ILE555 4.4 48.5 1.0 CB C:VAL576 4.4 47.2 1.0 CA C:MET556 4.6 48.3 1.0 C13 C:51K1101 4.6 59.5 1.0 C C:ILE555 4.6 47.1 1.0 CD2 C:LEU580 4.6 42.7 1.0 N C:MET556 4.7 47.0 1.0 CA C:VAL576 4.7 48.6 1.0 CG C:MET556 4.8 47.5 1.0 C14 C:51K1101 4.8 61.6 1.0 F21 C:51K1101 4.8 87.6 1.0 CB C:ILE555 4.8 53.7 1.0 C19 C:51K1101 4.9 72.2 1.0 O C:VAL576 4.9 47.5 1.0 F22 C:51K1101 5.0 90.8 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of KPT251 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 Crystal Structure of KPT251 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:65.5 occ:1.00 F25 C:51K1101 0.0 65.5 1.0 C23 C:51K1101 1.3 59.7 1.0 F26 C:51K1101 2.1 60.3 1.0 F24 C:51K1101 2.1 63.7 1.0 C17 C:51K1101 2.3 57.2 1.0 C16 C:51K1101 2.9 58.0 1.0 C18 C:51K1101 3.2 58.1 1.0 CD2 C:LEU580 3.3 42.7 1.0 CG C:LEU580 3.7 45.7 1.0 O C:VAL576 3.8 47.5 1.0 CB C:LYS579 3.9 57.6 1.0 CE2 C:PHE583 4.1 59.7 1.0 N C:LEU580 4.1 50.5 1.0 CG C:LYS579 4.1 58.2 1.0 CG1 C:VAL576 4.1 44.4 1.0 C15 C:51K1101 4.2 63.8 1.0 CG C:MET556 4.4 47.5 1.0 C13 C:51K1101 4.4 59.5 1.0 CD2 C:PHE583 4.5 57.8 1.0 C C:LYS579 4.5 52.2 1.0 CA C:LEU580 4.5 48.0 1.0 C C:VAL576 4.5 46.9 1.0 CA C:VAL576 4.6 48.6 1.0 CB C:LEU580 4.7 46.3 1.0 C14 C:51K1101 4.8 61.6 1.0 CA C:LYS579 4.8 53.8 1.0 CD1 C:LEU580 4.8 40.8 1.0 CB C:VAL576 4.9 47.2 1.0 CZ C:PHE583 4.9 58.0 1.0 CG2 C:VAL559 4.9 44.9 0.5 F21 C:51K1101 4.9 87.6 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of KPT251 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 4 of Crystal Structure of KPT251 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:90.8 occ:1.00 F22 C:51K1101 0.0 90.8 1.0 C19 C:51K1101 1.3 72.2 1.0 F21 C:51K1101 2.1 87.6 1.0 F20 C:51K1101 2.2 72.5 1.0 C15 C:51K1101 2.3 63.8 1.0 C16 C:51K1101 3.0 58.0 1.0 CE1 C:PHE572 3.2 54.1 1.0 C14 C:51K1101 3.2 61.6 1.0 CZ C:PHE572 3.6 52.1 1.0 C17 C:51K1101 4.2 57.2 1.0 CD1 C:PHE572 4.3 53.5 1.0 CD1 C:LEU536 4.4 62.2 1.0 C13 C:51K1101 4.4 59.5 1.0 CG2 C:VAL576 4.4 45.8 1.0 CG2 C:THR575 4.5 53.9 1.0 CG2 C:ILE532 4.6 58.4 1.0 CD2 C:LEU536 4.6 61.2 1.0 C18 C:51K1101 4.8 58.1 1.0 CE2 C:PHE572 4.8 49.8 1.0 F24 C:51K1101 5.0 63.7 1.0 CG C:LEU536 5.0 64.4 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of KPT251 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 5 of Crystal Structure of KPT251 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:72.5 occ:1.00 F20 C:51K1101 0.0 72.5 1.0 C19 C:51K1101 1.3 72.2 1.0 F21 C:51K1101 2.2 87.6 1.0 F22 C:51K1101 2.2 90.8 1.0 C15 C:51K1101 2.3 63.8 1.0 C14 C:51K1101 2.7 61.6 1.0 C16 C:51K1101 3.5 58.0 1.0 O C:HOH1939 3.6 75.8 1.0 CG2 C:THR575 3.7 53.9 1.0 O C:HOH2119 4.0 76.9 1.0 C13 C:51K1101 4.0 59.5 1.0 CD2 C:LEU536 4.5 61.2 1.0 CD C:LYS579 4.6 60.7 1.0 C17 C:51K1101 4.6 57.2 1.0 CG C:LYS579 4.7 58.2 1.0 CD1 C:LEU536 4.7 62.2 1.0 CB C:LYS579 4.9 57.6 1.0 C18 C:51K1101 4.9 58.1 1.0 N11 C:51K1101 4.9 57.6 1.0 C10 C:51K1101 4.9 58.8 1.0 O C:HOH1598 5.0 65.6 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of KPT251 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 6 of Crystal Structure of KPT251 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:87.6 occ:1.00 F21 C:51K1101 0.0 87.6 1.0 C19 C:51K1101 1.3 72.2 1.0 F22 C:51K1101 2.1 90.8 1.0 F20 C:51K1101 2.2 72.5 1.0 C15 C:51K1101 2.3 63.8 1.0 C16 C:51K1101 2.7 58.0 1.0 CG2 C:THR575 3.1 53.9 1.0 C14 C:51K1101 3.5 61.6 1.0 O C:THR575 3.5 52.0 1.0 C C:THR575 3.6 50.5 1.0 N C:VAL576 3.6 49.0 1.0 CA C:VAL576 3.6 48.6 1.0 CG2 C:VAL576 3.9 45.8 1.0 CB C:THR575 4.0 54.3 1.0 C17 C:51K1101 4.0 57.2 1.0 CB C:LYS579 4.1 57.6 1.0 CE1 C:PHE572 4.3 54.1 1.0 O C:HOH1939 4.4 75.8 1.0 CB C:VAL576 4.4 47.2 1.0 CA C:THR575 4.4 51.8 1.0 O C:HOH1598 4.5 65.6 1.0 CG C:LYS579 4.5 58.2 1.0 C13 C:51K1101 4.6 59.5 1.0 CZ C:PHE572 4.7 52.1 1.0 C C:VAL576 4.7 46.9 1.0 F24 C:51K1101 4.8 63.7 1.0 C18 C:51K1101 4.8 58.1 1.0 O C:VAL576 4.9 47.5 1.0 C23 C:51K1101 4.9 59.7 1.0 CD1 C:PHE572 4.9 53.5 1.0 F25 C:51K1101 4.9 65.5 1.0 CD C:LYS579 4.9 60.7 1.0 O C:PHE572 5.0 48.9 1.0

J.Etchin, Q.Sun, A.Kentsis, A.Farmer, Z.C.Zhang, T.Sanda, M.R.Mansour, C.Barcelo, D.Mccauley, M.Kauffman, S.Shacham, A.L.Christie, A.L.Kung, S.J.Rodig, Y.M.Chook, A.T.Look. Antileukemic Activity of Nuclear Export Inhibitors That Spare Normal Hematopoietic Cells. Leukemia V. 27 66 2013.
ISSN: ISSN 0887-6924
PubMed: 22847027
DOI: 10.1038/LEU.2012.219