Fluorine in PDB 5jlj: Crystal Structure of KPT8602 in Complex with CRM1-Ran-RANBP1

The structure of Crystal Structure of KPT8602 in Complex with CRM1-Ran-RANBP1, PDB code: 5jlj was solved by H.Y.Fung, Y.M.Chook, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.50
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	105.929, 105.929, 305.135, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 23.2

The structure of Crystal Structure of KPT8602 in Complex with CRM1-Ran-RANBP1 also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Crystal Structure of KPT8602 in Complex with CRM1-Ran-RANBP1 (pdb code 5jlj). 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 KPT8602 in Complex with CRM1-Ran-RANBP1, PDB code: 5jlj:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of KPT8602 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 KPT8602 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:54.8 occ:1.00 F2 C:6L81101 0.0 54.8 1.0 C13 C:6L81101 1.3 54.5 1.0 F1 C:6L81101 2.1 54.5 1.0 F3 C:6L81101 2.2 54.8 1.0 C10 C:6L81101 2.3 54.1 1.0 C9 C:6L81101 2.7 53.9 1.0 CG1 C:VAL576 3.3 41.7 1.0 C11 C:6L81101 3.6 54.0 1.0 CG2 C:VAL576 4.0 44.2 1.0 CB C:VAL576 4.0 44.5 1.0 C8 C:6L81101 4.1 54.0 1.0 CG1 C:VAL559 4.1 35.8 1.0 CG2 C:VAL559 4.1 36.8 1.0 CB C:VAL559 4.2 35.3 1.0 CD2 C:LEU580 4.2 38.4 1.0 CA C:VAL576 4.3 47.5 1.0 O C:VAL576 4.3 48.8 1.0 CG2 C:ILE555 4.5 40.5 1.0 CG C:LEU580 4.6 38.8 1.0 C C:VAL576 4.7 48.3 1.0 C6 C:6L81101 4.7 54.5 1.0 F5 C:6L81101 4.7 54.3 1.0 O C:ILE555 4.8 36.6 1.0 CA C:MET556 4.9 33.9 1.0 C7 C:6L81101 4.9 54.0 1.0 CG C:MET556 4.9 37.6 1.0 C12 C:6L81101 5.0 54.4 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of KPT8602 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 KPT8602 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:54.5 occ:1.00 F1 C:6L81101 0.0 54.5 1.0 C13 C:6L81101 1.3 54.5 1.0 F3 C:6L81101 2.1 54.8 1.0 F2 C:6L81101 2.1 54.8 1.0 C10 C:6L81101 2.3 54.1 1.0 C11 C:6L81101 3.1 54.0 1.0 CD2 C:LEU580 3.1 38.4 1.0 C9 C:6L81101 3.2 53.9 1.0 CE2 C:PHE583 3.7 52.3 1.0 CG C:LEU580 3.7 38.8 1.0 N C:LEU580 4.0 47.6 1.0 O C:VAL576 4.0 48.8 1.0 CG C:LYS579 4.0 56.5 1.0 CB C:LYS579 4.1 54.7 1.0 CD2 C:PHE583 4.1 51.0 1.0 CG C:MET556 4.2 37.6 1.0 C C:LYS579 4.2 50.0 1.0 CA C:LEU580 4.3 44.5 1.0 C6 C:6L81101 4.3 54.5 1.0 C8 C:6L81101 4.4 54.0 1.0 CB C:LEU580 4.6 41.1 1.0 CZ C:PHE583 4.6 54.2 1.0 CG1 C:VAL576 4.6 41.7 1.0 O C:LYS579 4.6 49.9 1.0 CA C:LYS579 4.8 53.3 1.0 CD1 C:LEU580 4.8 36.7 1.0 C7 C:6L81101 4.9 54.0 1.0 C C:VAL576 4.9 48.3 1.0 CA C:VAL576 5.0 47.5 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of KPT8602 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 KPT8602 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:54.8 occ:1.00 F3 C:6L81101 0.0 54.8 1.0 C13 C:6L81101 1.3 54.5 1.0 F1 C:6L81101 2.1 54.5 1.0 F2 C:6L81101 2.2 54.8 1.0 C10 C:6L81101 2.3 54.1 1.0 C11 C:6L81101 2.7 54.0 1.0 CG C:MET556 3.2 37.6 1.0 CA C:MET556 3.5 33.9 1.0 C9 C:6L81101 3.5 53.9 1.0 N C:MET556 3.5 34.8 1.0 CG2 C:ILE555 3.6 40.5 1.0 C C:ILE555 3.8 36.8 1.0 CB C:MET556 3.9 35.0 1.0 O C:ILE555 4.0 36.6 1.0 CB C:ILE555 4.1 41.0 1.0 C6 C:6L81101 4.1 54.5 1.0 CE2 C:PHE583 4.2 52.3 1.0 CD2 C:LEU580 4.3 38.4 1.0 O C:ALA552 4.5 42.5 1.0 CA C:ILE555 4.6 38.0 1.0 C8 C:6L81101 4.6 54.0 1.0 SD C:MET556 4.6 39.9 1.0 CG2 C:VAL559 4.8 36.8 1.0 C C:MET556 4.8 32.2 1.0 C7 C:6L81101 4.9 54.0 1.0 CD2 C:PHE583 4.9 51.0 1.0 CB C:VAL559 5.0 35.3 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of KPT8602 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 KPT8602 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:54.9 occ:1.00 F6 C:6L81101 0.0 54.9 1.0 C12 C:6L81101 1.3 54.4 1.0 F5 C:6L81101 2.1 54.3 1.0 F4 C:6L81101 2.2 54.7 1.0 C8 C:6L81101 2.3 54.0 1.0 C7 C:6L81101 2.8 54.0 1.0 C9 C:6L81101 3.4 53.9 1.0 CD2 C:LEU536 3.8 59.0 1.0 CD1 C:LEU536 3.8 61.4 1.0 CE1 C:PHE572 3.9 47.1 1.0 C6 C:6L81101 4.2 54.5 1.0 CG C:LEU536 4.4 60.8 1.0 CZ C:PHE572 4.5 44.1 1.0 C10 C:6L81101 4.5 54.1 1.0 CG2 C:ILE532 4.6 59.1 1.0 C11 C:6L81101 4.8 54.0 1.0 CG2 C:THR575 4.8 55.5 1.0 CD1 C:PHE572 4.9 48.5 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of KPT8602 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 KPT8602 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:54.3 occ:1.00 F5 C:6L81101 0.0 54.3 1.0 C12 C:6L81101 1.3 54.4 1.0 F6 C:6L81101 2.1 54.9 1.0 F4 C:6L81101 2.2 54.7 1.0 C8 C:6L81101 2.4 54.0 1.0 C9 C:6L81101 2.8 53.9 1.0 CE1 C:PHE572 3.4 47.1 1.0 CG2 C:VAL576 3.6 44.2 1.0 CG2 C:THR575 3.7 55.5 1.0 C7 C:6L81101 3.7 54.0 1.0 CA C:VAL576 3.9 47.5 1.0 CZ C:PHE572 3.9 44.1 1.0 N C:VAL576 3.9 49.5 1.0 C C:THR575 4.1 51.4 1.0 C10 C:6L81101 4.1 54.1 1.0 CD1 C:PHE572 4.2 48.5 1.0 O C:THR575 4.3 51.5 1.0 CB C:THR575 4.3 54.9 1.0 CB C:VAL576 4.4 44.5 1.0 F2 C:6L81101 4.7 54.8 1.0 C6 C:6L81101 4.8 54.5 1.0 CB C:LYS579 4.8 54.7 1.0 O C:PHE572 4.9 47.0 1.0 CA C:THR575 4.9 53.4 1.0 C11 C:6L81101 5.0 54.0 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of KPT8602 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 KPT8602 in Complex with CRM1-Ran-RANBP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:54.7 occ:1.00 F4 C:6L81101 0.0 54.7 1.0 C12 C:6L81101 1.3 54.4 1.0 F6 C:6L81101 2.2 54.9 1.0 F5 C:6L81101 2.2 54.3 1.0 C8 C:6L81101 2.3 54.0 1.0 C7 C:6L81101 2.9 54.0 1.0 C9 C:6L81101 3.3 53.9 1.0 CG2 C:THR575 3.5 55.5 1.0 CE C:LYS579 4.0 63.6 1.0 CB C:LYS579 4.2 54.7 1.0 C6 C:6L81101 4.2 54.5 1.0 CG C:LYS579 4.2 56.5 1.0 C10 C:6L81101 4.5 54.1 1.0 O C:THR575 4.5 51.5 1.0 CD C:LYS579 4.8 60.2 1.0 CB C:THR575 4.8 54.9 1.0 C11 C:6L81101 4.8 54.0 1.0 C C:THR575 4.8 51.4 1.0

Z.A.Hing, H.Y.Fung, P.Ranganathan, S.Mitchell, D.El-Gamal, J.A.Woyach, K.Williams, V.M.Goettl, J.Smith, X.Yu, X.Meng, Q.Sun, T.Cagatay, A.M.Lehman, D.M.Lucas, E.Baloglu, S.Shacham, M.G.Kauffman, J.C.Byrd, Y.M.Chook, R.Garzon, R.Lapalombella. Next-Generation XPO1 Inhibitor Shows Improved Efficacy and in Vivo Tolerability in Hematological Malignancies. Leukemia V. 30 2364 2016.
ISSN: ESSN 1476-5551
PubMed: 27323910
DOI: 10.1038/LEU.2016.136