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Fluorine in PDB 4wvf: Crystal Structure of KPT276 in Complex with CRM1-Ran-RANBP1

Protein crystallography data

The structure of Crystal Structure of KPT276 in Complex with CRM1-Ran-RANBP1, PDB code: 4wvf was solved by Q.Sun, Y.Chook, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.80
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 105.909, 105.909, 305.526, 90.00, 90.00, 90.00
R / Rfree (%) 13.7 / 18.4

Other elements in 4wvf:

The structure of Crystal Structure of KPT276 in Complex with CRM1-Ran-RANBP1 also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of KPT276 in Complex with CRM1-Ran-RANBP1 (pdb code 4wvf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of KPT276 in Complex with CRM1-Ran-RANBP1, PDB code: 4wvf:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4wvf

Go back to Fluorine Binding Sites List in 4wvf
Fluorine binding site 1 out of 8 in the Crystal Structure of KPT276 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 KPT276 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:55.9
occ:1.00
 F3 C:K761101 0.0 55.9 1.0
C13 C:K761101 1.3 56.0 1.0
F5 C:K761101 2.1 69.5 1.0
F4 C:K761101 2.1 68.8 1.0
C10 C:K761101 2.4 49.2 1.0
C9 C:K761101 2.7 42.9 1.0
CG2 C:VAL576 3.5 38.8 1.0
CG2 C:THR575 3.5 52.6 1.0
C11 C:K761101 3.6 45.2 1.0
N C:VAL576 3.6 37.6 1.0
CA C:VAL576 3.7 38.8 1.0
CE1 C:PHE572 3.8 49.8 1.0
C C:THR575 3.9 41.4 1.0
O C:THR575 4.0 42.6 1.0
C8 C:K761101 4.1 44.3 1.0
CB C:VAL576 4.2 36.8 1.0
CB C:THR575 4.3 47.8 1.0
CZ C:PHE572 4.3 41.1 1.0
CD1 C:PHE572 4.4 48.1 1.0
CB C:LYS579 4.6 44.0 1.0
O C:PHE572 4.7 44.1 1.0
CA C:THR575 4.7 46.0 1.0
C6 C:K761101 4.8 47.8 1.0
F6 C:K761101 4.9 58.7 1.0
O C:HOH2029 4.9 68.6 1.0
C C:VAL576 5.0 37.9 1.0
C7 C:K761101 5.0 43.5 1.0

Fluorine binding site 2 out of 8 in 4wvf

Go back to Fluorine Binding Sites List in 4wvf
Fluorine binding site 2 out of 8 in the Crystal Structure of KPT276 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 KPT276 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:69.5
occ:1.00
 F5 C:K761101 0.0 69.5 1.0
C13 C:K761101 1.3 56.0 1.0
F3 C:K761101 2.1 55.9 1.0
F4 C:K761101 2.1 68.8 1.0
C10 C:K761101 2.3 49.2 1.0
C11 C:K761101 2.9 45.2 1.0
C9 C:K761101 3.3 42.9 1.0
CD2 C:LEU536 3.6 64.4 1.0
CE1 C:PHE572 3.9 49.8 1.0
CD1 C:LEU536 3.9 59.7 1.0
C6 C:K761101 4.2 47.8 1.0
CG C:LEU536 4.3 53.4 1.0
CZ C:PHE572 4.4 41.1 1.0
C8 C:K761101 4.5 44.3 1.0
CG2 C:THR575 4.7 52.6 1.0
O C:HOH2105 4.8 73.5 1.0
CD1 C:PHE572 4.8 48.1 1.0
CG2 C:ILE532 4.9 52.3 1.0
C7 C:K761101 4.9 43.5 1.0

Fluorine binding site 3 out of 8 in 4wvf

Go back to Fluorine Binding Sites List in 4wvf
Fluorine binding site 3 out of 8 in the Crystal Structure of KPT276 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 KPT276 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:68.8
occ:1.00
 F4 C:K761101 0.0 68.8 1.0
C13 C:K761101 1.3 56.0 1.0
F3 C:K761101 2.1 55.9 1.0
F5 C:K761101 2.1 69.5 1.0
C10 C:K761101 2.3 49.2 1.0
C11 C:K761101 2.9 45.2 1.0
O C:HOH2029 3.1 68.6 1.0
C9 C:K761101 3.4 42.9 1.0
O C:HOH2105 3.5 73.5 1.0
CG2 C:THR575 3.6 52.6 1.0
C6 C:K761101 4.2 47.8 1.0
CB C:LYS579 4.3 44.0 1.0
CG C:LYS579 4.3 44.4 1.0
O C:THR575 4.4 42.6 1.0
O C:HOH1716 4.5 47.0 1.0
C8 C:K761101 4.6 44.3 1.0
CD C:LYS579 4.6 52.9 1.0
C C:THR575 4.8 41.4 1.0
CD2 C:LEU536 4.8 64.4 1.0
CB C:THR575 4.9 47.8 1.0
C7 C:K761101 4.9 43.5 1.0

Fluorine binding site 4 out of 8 in 4wvf

Go back to Fluorine Binding Sites List in 4wvf
Fluorine binding site 4 out of 8 in the Crystal Structure of KPT276 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 KPT276 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:54.1
occ:1.00
 F8 C:K761101 0.0 54.1 1.0
C12 C:K761101 1.3 48.3 1.0
F7 C:K761101 2.1 58.5 1.0
F6 C:K761101 2.1 58.7 1.0
C8 C:K761101 2.3 44.3 1.0
C9 C:K761101 3.0 42.9 1.0
CD2 C:LEU580 3.2 34.0 1.0
C7 C:K761101 3.2 43.5 1.0
CG C:LEU580 3.5 33.0 1.0
O C:VAL576 3.6 39.9 1.0
CB C:LYS579 4.0 44.0 1.0
CG1 C:VAL576 4.0 36.5 1.0
N C:LEU580 4.0 39.2 1.0
CG C:LYS579 4.1 44.4 1.0
C10 C:K761101 4.2 49.2 1.0
CG C:MET556 4.4 33.9 1.0
C C:VAL576 4.4 37.9 1.0
C6 C:K761101 4.4 47.8 1.0
CA C:LEU580 4.4 36.0 1.0
CE2 C:PHE583 4.4 45.4 1.0
C C:LYS579 4.4 38.0 1.0
CA C:VAL576 4.5 38.8 1.0
CD1 C:LEU580 4.5 35.4 1.0
CB C:LEU580 4.5 36.5 1.0
CD2 C:PHE583 4.6 42.6 1.0
CB C:VAL576 4.7 36.8 1.0
CA C:LYS579 4.8 39.9 1.0
C11 C:K761101 4.8 45.2 1.0
O C:LYS579 5.0 38.4 1.0

Fluorine binding site 5 out of 8 in 4wvf

Go back to Fluorine Binding Sites List in 4wvf
Fluorine binding site 5 out of 8 in the Crystal Structure of KPT276 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 KPT276 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:58.7
occ:1.00
 F6 C:K761101 0.0 58.7 1.0
C12 C:K761101 1.3 48.3 1.0
F7 C:K761101 2.1 58.5 1.0
F8 C:K761101 2.1 54.1 1.0
C8 C:K761101 2.3 44.3 1.0
C9 C:K761101 2.8 42.9 1.0
C7 C:K761101 3.5 43.5 1.0
CG2 C:VAL559 3.6 36.3 1.0
CG1 C:VAL576 3.6 36.5 1.0
CB C:VAL559 3.7 31.3 1.0
CG1 C:VAL559 3.9 37.8 1.0
CG2 C:ILE555 4.0 40.5 1.0
C10 C:K761101 4.1 49.2 1.0
CG2 C:VAL576 4.2 38.8 1.0
O C:ILE555 4.3 36.3 1.0
CB C:VAL576 4.4 36.8 1.0
CA C:MET556 4.4 33.0 1.0
C C:ILE555 4.5 34.3 1.0
N C:MET556 4.5 33.8 1.0
CD2 C:LEU580 4.6 34.0 1.0
C6 C:K761101 4.6 47.8 1.0
CG C:MET556 4.6 33.9 1.0
CA C:VAL576 4.7 38.8 1.0
O C:VAL576 4.8 39.9 1.0
C11 C:K761101 4.9 45.2 1.0
F3 C:K761101 4.9 55.9 1.0
CG C:LEU580 4.9 33.0 1.0

Fluorine binding site 6 out of 8 in 4wvf

Go back to Fluorine Binding Sites List in 4wvf
Fluorine binding site 6 out of 8 in the Crystal Structure of KPT276 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 KPT276 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:58.5
occ:1.00
 F7 C:K761101 0.0 58.5 1.0
C12 C:K761101 1.3 48.3 1.0
F6 C:K761101 2.1 58.7 1.0
F8 C:K761101 2.1 54.1 1.0
C8 C:K761101 2.3 44.3 1.0
C7 C:K761101 2.7 43.5 1.0
CG C:MET556 2.9 33.9 1.0
CA C:MET556 3.5 33.0 1.0
N C:MET556 3.5 33.8 1.0
C9 C:K761101 3.6 42.9 1.0
CB C:MET556 3.8 31.1 1.0
CG2 C:ILE555 3.9 40.5 1.0
C C:ILE555 4.0 34.3 1.0
CE2 C:PHE583 4.1 45.4 1.0
C6 C:K761101 4.1 47.8 1.0
CD2 C:LEU580 4.1 34.0 1.0
CB C:ILE555 4.3 36.0 1.0
SD C:MET556 4.3 34.6 1.0
O C:ILE555 4.4 36.3 1.0
O C:ALA552 4.5 34.6 1.0
CD2 C:PHE583 4.6 42.6 1.0
C10 C:K761101 4.7 49.2 1.0
CA C:ILE555 4.8 34.8 1.0
C11 C:K761101 4.9 45.2 1.0
C C:MET556 4.9 32.1 1.0
N2 C:K761101 4.9 51.5 1.0
CG C:LEU580 5.0 33.0 1.0
C5 C:K761101 5.0 48.8 1.0

Fluorine binding site 7 out of 8 in 4wvf

Go back to Fluorine Binding Sites List in 4wvf
Fluorine binding site 7 out of 8 in the Crystal Structure of KPT276 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 7 of Crystal Structure of KPT276 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:0.2
occ:1.00
 F2 C:K761101 0.0 0.2 1.0
C2' C:K761101 1.3 0.5 1.0
F1 C:K761101 2.2 0.4 1.0
C1' C:K761101 2.4 88.8 1.0
C3' C:K761101 2.4 0.1 1.0
N1' C:K761101 3.0 88.4 1.0
CG2 C:VAL540 3.7 73.3 1.0
CG1 C:VAL540 4.3 79.5 1.0
C1 C:K761101 4.3 82.2 1.0
CB C:VAL540 4.4 72.1 1.0
CA C:VAL540 4.6 68.0 1.0

Fluorine binding site 8 out of 8 in 4wvf

Go back to Fluorine Binding Sites List in 4wvf
Fluorine binding site 8 out of 8 in the Crystal Structure of KPT276 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 8 of Crystal Structure of KPT276 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:0.4
occ:1.00
 F1 C:K761101 0.0 0.4 1.0
C2' C:K761101 1.3 0.5 1.0
F2 C:K761101 2.2 0.2 1.0
C1' C:K761101 2.3 88.8 1.0
C3' C:K761101 2.4 0.1 1.0
N1' C:K761101 2.9 88.4 1.0
C1 C:K761101 4.2 82.2 1.0
O C:K761101 4.9 90.0 1.0
C2 C:K761101 5.0 78.8 1.0

Reference:

J.D.Haines, O.Herbin, B.De La Hera, O.G.Vidaurre, G.A.Moy, Q.Sun, H.Y.Fung, S.Albrecht, K.Alexandropoulos, D.Mccauley, Y.M.Chook, T.Kuhlmann, G.J.Kidd, S.Shacham, P.Casaccia. Nuclear Export Inhibitors Avert Progression in Preclinical Models of Inflammatory Demyelination. Nat.Neurosci. V. 18 511 2015.
ISSN: ISSN 1097-6256
PubMed: 25706475
DOI: 10.1038/NN.3953
Page generated: Sun Dec 13 12:14:40 2020

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