Fluorine in PDB 6xju: Crystal Structure of Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq)

Protein crystallography data

The structure of Crystal Structure of Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq), PDB code: 6xju was solved by J.M.Baumhardt, Y.M.Chook, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.18 / 2.19
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 105.965, 105.965, 305.398, 90, 90, 90
R / Rfree (%) 19.9 / 22.5

Other elements in 6xju:

The structure of Crystal Structure of Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq) also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq) (pdb code 6xju). 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 Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq), PDB code: 6xju:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6xju

Go back to Fluorine Binding Sites List in 6xju
Fluorine binding site 1 out of 6 in the Crystal Structure of Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq)


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 Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:47.2
occ:1.00
F2 C:6L81101 0.0 47.2 1.0
C13 C:6L81101 1.3 48.3 1.0
F1 C:6L81101 2.1 50.0 1.0
F3 C:6L81101 2.2 50.1 1.0
C10 C:6L81101 2.2 45.9 1.0
H2 C:6L81101 2.5 53.6 1.0
C11 C:6L81101 2.7 44.6 1.0
HG22 C:THR575 3.4 52.2 1.0
C9 C:6L81101 3.4 44.7 1.0
HG2 C:LYS579 3.6 64.0 1.0
H1 C:6L81101 3.7 53.8 1.0
HD21 C:LEU536 3.8 60.0 1.0
HG21 C:THR575 3.9 52.2 1.0
C6 C:6L81101 4.0 43.7 1.0
HB2 C:LYS579 4.0 58.3 1.0
HD3 C:LYS579 4.1 70.9 1.0
CG2 C:THR575 4.1 43.4 1.0
HD22 C:LEU536 4.2 60.0 1.0
HE1 C:PHE572 4.3 52.5 1.0
HD11 C:LEU536 4.3 60.3 1.0
CG C:LYS579 4.4 53.3 1.0
CD2 C:LEU536 4.5 49.9 1.0
C8 C:6L81101 4.5 44.3 1.0
HG23 C:THR575 4.5 52.2 1.0
CB C:LYS579 4.6 48.5 1.0
HB3 C:LYS579 4.7 58.3 1.0
HA C:VAL576 4.7 43.8 1.0
CD C:LYS579 4.7 59.0 1.0
HD13 C:LEU536 4.7 60.3 1.0
C7 C:6L81101 4.8 43.6 1.0
HG22 C:VAL576 4.9 40.4 1.0
CD1 C:LEU536 5.0 50.2 1.0
CE1 C:PHE572 5.0 43.7 1.0

Fluorine binding site 2 out of 6 in 6xju

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Fluorine binding site 2 out of 6 in the Crystal Structure of Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq)


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 Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:50.0
occ:1.00
F1 C:6L81101 0.0 50.0 1.0
C13 C:6L81101 1.3 48.3 1.0
F3 C:6L81101 1.9 50.1 1.0
F2 C:6L81101 2.1 47.2 1.0
C10 C:6L81101 2.4 45.9 1.0
H1 C:6L81101 2.6 53.8 1.0
HG22 C:VAL576 2.9 40.4 1.0
C9 C:6L81101 2.9 44.7 1.0
HG22 C:THR575 3.0 52.2 1.0
HA C:VAL576 3.1 43.8 1.0
HE1 C:PHE572 3.2 52.5 1.0
HG23 C:VAL576 3.4 40.4 1.0
CG2 C:VAL576 3.5 33.6 1.0
CE1 C:PHE572 3.6 43.7 1.0
C11 C:6L81101 3.7 44.6 1.0
CG2 C:THR575 3.8 43.4 1.0
HG21 C:THR575 3.8 52.2 1.0
CA C:VAL576 3.9 36.4 1.0
H2 C:6L81101 3.9 53.6 1.0
N C:VAL576 3.9 37.5 1.0
HZ C:PHE572 4.0 50.9 1.0
HB C:THR575 4.0 52.2 1.0
CZ C:PHE572 4.0 42.3 1.0
HG2 C:LYS579 4.1 64.0 1.0
HB2 C:LYS579 4.2 58.3 1.0
H C:VAL576 4.2 45.1 1.0
C C:THR575 4.2 39.6 1.0
C8 C:6L81101 4.3 44.3 1.0
HG21 C:VAL576 4.3 40.4 1.0
HB3 C:LYS579 4.3 58.3 1.0
CB C:VAL576 4.3 34.8 1.0
O C:THR575 4.3 38.8 1.0
CD1 C:PHE572 4.4 44.1 1.0
CB C:THR575 4.4 43.4 1.0
HD1 C:PHE572 4.5 53.0 1.0
HG23 C:THR575 4.5 52.2 1.0
CB C:LYS579 4.6 48.5 1.0
HG13 C:VAL576 4.7 39.8 1.0
HD21 C:LEU536 4.8 60.0 1.0
C6 C:6L81101 4.8 43.7 1.0
CG C:LYS579 4.9 53.3 1.0
O C:PHE572 4.9 40.9 1.0
CA C:THR575 5.0 41.3 1.0

Fluorine binding site 3 out of 6 in 6xju

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Fluorine binding site 3 out of 6 in the Crystal Structure of Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq)


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 Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:50.1
occ:1.00
F3 C:6L81101 0.0 50.1 1.0
C13 C:6L81101 1.3 48.3 1.0
F1 C:6L81101 1.9 50.0 1.0
F2 C:6L81101 2.2 47.2 1.0
C10 C:6L81101 2.2 45.9 1.0
HE1 C:PHE572 2.8 52.5 1.0
C11 C:6L81101 3.0 44.6 1.0
HD21 C:LEU536 3.0 60.0 1.0
H2 C:6L81101 3.0 53.6 1.0
C9 C:6L81101 3.1 44.7 1.0
H1 C:6L81101 3.2 53.8 1.0
HD11 C:LEU536 3.4 60.3 1.0
HZ C:PHE572 3.4 50.9 1.0
CE1 C:PHE572 3.5 43.7 1.0
CZ C:PHE572 3.8 42.3 1.0
HG22 C:VAL576 3.9 40.4 1.0
HG23 C:ILE532 3.9 65.4 1.0
CD2 C:LEU536 4.0 49.9 1.0
HG21 C:ILE532 4.0 65.4 1.0
HD22 C:LEU536 4.2 60.0 1.0
CD1 C:LEU536 4.2 50.2 1.0
C6 C:6L81101 4.2 43.7 1.0
CG2 C:ILE532 4.3 54.4 1.0
C8 C:6L81101 4.3 44.3 1.0
HG22 C:ILE532 4.4 65.4 1.0
HG21 C:ILE555 4.4 42.6 1.0
HD13 C:LEU536 4.5 60.3 1.0
HD23 C:LEU536 4.6 60.0 1.0
CG C:LEU536 4.6 50.1 1.0
HG22 C:THR575 4.6 52.2 1.0
HG23 C:VAL576 4.6 40.4 1.0
HG C:LEU536 4.7 60.3 1.0
CD1 C:PHE572 4.7 44.1 1.0
CG2 C:VAL576 4.7 33.6 1.0
C7 C:6L81101 4.8 43.6 1.0
HG2 C:LYS579 4.8 64.0 1.0
HA C:VAL576 4.8 43.8 1.0
HG11 C:VAL559 4.9 36.4 0.8
HD1 C:PHE572 4.9 53.0 1.0
HD12 C:LEU536 4.9 60.3 1.0

Fluorine binding site 4 out of 6 in 6xju

Go back to Fluorine Binding Sites List in 6xju
Fluorine binding site 4 out of 6 in the Crystal Structure of Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq)


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 Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:45.0
occ:1.00
F6 C:6L81101 0.0 45.0 1.0
C12 C:6L81101 1.3 45.3 1.0
F5 C:6L81101 2.0 47.2 1.0
F4 C:6L81101 2.1 45.6 1.0
C8 C:6L81101 2.3 44.3 1.0
H1 C:6L81101 2.5 53.8 1.0
HG13 C:VAL576 2.6 39.8 1.0
C9 C:6L81101 2.8 44.7 1.0
HG C:LEU580 2.9 42.4 1.0
HD21 C:LEU580 3.1 42.2 1.0
HD23 C:LEU580 3.1 42.2 1.0
HB3 C:LYS579 3.2 58.3 1.0
CD2 C:LEU580 3.4 35.1 1.0
O C:VAL576 3.5 34.5 1.0
C7 C:6L81101 3.5 43.6 1.0
CG1 C:VAL576 3.5 33.1 1.0
CG C:LEU580 3.6 35.3 1.0
HA C:VAL576 3.6 43.8 1.0
HG21 C:VAL559 3.6 36.6 0.8
HG2 C:MET556 3.7 40.4 1.0
HG12 C:VAL576 3.7 39.8 1.0
HG3 C:LYS579 3.8 64.0 1.0
H3 C:6L81101 3.8 52.4 1.0
HG2 C:LYS579 3.8 64.0 1.0
HG11 C:VAL559 4.0 36.4 0.2
H C:LEU580 4.0 47.4 1.0
CB C:LYS579 4.1 48.5 1.0
CG C:LYS579 4.1 53.3 1.0
C10 C:6L81101 4.1 45.9 1.0
HG11 C:VAL576 4.1 39.8 1.0
HG22 C:VAL576 4.1 40.4 1.0
CA C:VAL576 4.2 36.4 1.0
C C:VAL576 4.2 36.0 1.0
N C:LEU580 4.2 39.4 1.0
HD11 C:LEU580 4.2 41.8 1.0
HD22 C:LEU580 4.3 42.2 1.0
CB C:VAL576 4.3 34.8 1.0
HA C:LEU580 4.4 44.9 1.0
HA C:MET556 4.4 37.9 1.0
HG3 C:MET556 4.5 40.4 1.0
CD1 C:LEU580 4.5 34.8 1.0
CG C:MET556 4.5 33.6 1.0
HE2 C:PHE583 4.6 60.2 1.0
CG2 C:VAL559 4.6 30.4 0.8
C C:LYS579 4.6 42.1 1.0
HG22 C:ILE555 4.6 42.6 1.0
CB C:LEU580 4.7 36.0 1.0
C6 C:6L81101 4.7 43.7 1.0
CA C:LEU580 4.7 37.3 1.0
HB2 C:LYS579 4.7 58.3 1.0
CG2 C:VAL576 4.7 33.6 1.0
HD2 C:PHE583 4.8 58.8 1.0
HG22 C:VAL559 4.8 36.6 0.8
HG11 C:VAL559 4.9 36.4 0.8
CG1 C:VAL559 4.9 30.2 0.2
HG23 C:VAL559 4.9 36.6 0.8
HD12 C:LEU580 4.9 41.8 1.0
HG12 C:VAL559 4.9 36.4 0.2
C11 C:6L81101 4.9 44.6 1.0
CA C:LYS579 4.9 44.5 1.0
HG21 C:THR598 5.0 32.8 1.0

Fluorine binding site 5 out of 6 in 6xju

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Fluorine binding site 5 out of 6 in the Crystal Structure of Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq)


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 Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:47.2
occ:1.00
F5 C:6L81101 0.0 47.2 1.0
C12 C:6L81101 1.3 45.3 1.0
F6 C:6L81101 2.0 45.0 1.0
F4 C:6L81101 2.0 45.6 1.0
C8 C:6L81101 2.3 44.3 1.0
HG21 C:VAL559 2.5 36.6 0.8
HA C:MET556 2.8 37.9 1.0
HG22 C:ILE555 2.9 42.6 1.0
HG2 C:MET556 2.9 40.4 1.0
H1 C:6L81101 3.1 53.8 1.0
C9 C:6L81101 3.1 44.7 1.0
C7 C:6L81101 3.3 43.6 1.0
HG22 C:VAL559 3.3 36.6 0.8
CG2 C:VAL559 3.3 30.4 0.8
H3 C:6L81101 3.4 52.4 1.0
HG11 C:VAL559 3.4 36.4 0.2
HG13 C:VAL576 3.5 39.8 1.0
HG3 C:MET556 3.5 40.4 1.0
CG C:MET556 3.6 33.6 1.0
CA C:MET556 3.6 31.5 1.0
HD21 C:LEU580 3.6 42.2 1.0
HG11 C:VAL559 3.6 36.4 0.8
HB C:VAL559 3.8 36.6 0.2
CG2 C:ILE555 3.8 35.4 1.0
N C:MET556 3.8 31.2 1.0
O C:ILE555 3.9 34.8 1.0
HG23 C:VAL559 3.9 36.6 0.8
HG21 C:ILE555 3.9 42.6 1.0
C C:ILE555 3.9 32.6 1.0
HG12 C:VAL559 3.9 36.4 0.2
CG1 C:VAL559 4.0 30.2 0.2
HD23 C:LEU580 4.2 42.2 1.0
H C:MET556 4.2 37.5 1.0
HB C:ILE555 4.2 43.1 1.0
HG13 C:VAL559 4.2 36.4 0.8
CB C:MET556 4.2 31.9 1.0
CG1 C:VAL559 4.2 30.3 0.8
CD2 C:LEU580 4.3 35.1 1.0
C10 C:6L81101 4.3 45.9 1.0
CB C:VAL559 4.4 30.4 0.8
CB C:VAL559 4.4 30.4 0.2
CG1 C:VAL576 4.4 33.1 1.0
HG23 C:ILE555 4.4 42.6 1.0
HG C:LEU580 4.5 42.4 1.0
C6 C:6L81101 4.5 43.7 1.0
CB C:ILE555 4.5 35.9 1.0
HG21 C:VAL559 4.5 36.8 0.2
HG21 C:THR598 4.5 32.8 1.0
HE2 C:PHE583 4.5 60.2 1.0
HG22 C:VAL576 4.6 40.4 1.0
HG11 C:VAL576 4.6 39.8 1.0
HB C:VAL559 4.7 36.6 0.8
HB3 C:MET556 4.8 38.3 1.0
C C:MET556 4.8 30.8 1.0
HG12 C:VAL576 4.8 39.8 1.0
CA C:ILE555 4.9 32.9 1.0
HG13 C:VAL559 4.9 36.4 0.2
C11 C:6L81101 4.9 44.6 1.0
HB2 C:MET556 4.9 38.3 1.0
HG2 C:LYS579 4.9 64.0 1.0
CG C:LEU580 5.0 35.3 1.0
O C:MET556 5.0 32.0 1.0

Fluorine binding site 6 out of 6 in 6xju

Go back to Fluorine Binding Sites List in 6xju
Fluorine binding site 6 out of 6 in the Crystal Structure of Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq)


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 Kpt-8602 Bound to CRM1 (E582K, 537-Dltvk-541 to Glceq) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:45.6
occ:1.00
F4 C:6L81101 0.0 45.6 1.0
C12 C:6L81101 1.3 45.3 1.0
F5 C:6L81101 2.0 47.2 1.0
F6 C:6L81101 2.1 45.0 1.0
C8 C:6L81101 2.2 44.3 1.0
H3 C:6L81101 2.4 52.4 1.0
HG2 C:MET556 2.5 40.4 1.0
C7 C:6L81101 2.7 43.6 1.0
HE2 C:PHE583 2.7 60.2 1.0
HG3 C:MET556 2.7 40.4 1.0
HD23 C:LEU580 3.0 42.2 1.0
CG C:MET556 3.1 33.6 1.0
HD21 C:LEU580 3.2 42.2 1.0
CE2 C:PHE583 3.3 50.1 1.0
HD2 C:PHE583 3.4 58.8 1.0
C9 C:6L81101 3.5 44.7 1.0
CD2 C:LEU580 3.6 35.1 1.0
CD2 C:PHE583 3.7 48.9 1.0
HG3 C:LYS579 3.7 64.0 1.0
HA C:MET556 3.8 37.9 1.0
H1 C:6L81101 3.8 53.8 1.0
C6 C:6L81101 4.0 43.7 1.0
SD C:MET556 4.0 36.1 1.0
HG2 C:LYS579 4.1 64.0 1.0
HG C:LEU580 4.1 42.4 1.0
HG22 C:ILE555 4.1 42.6 1.0
CB C:MET556 4.3 31.9 1.0
HD22 C:LEU580 4.3 42.2 1.0
CA C:MET556 4.4 31.5 1.0
CG C:LYS579 4.4 53.3 1.0
CZ C:PHE583 4.4 50.0 1.0
HB3 C:LYS579 4.4 58.3 1.0
HG21 C:VAL559 4.4 36.6 0.8
CG C:LEU580 4.5 35.3 1.0
N C:MET556 4.5 31.2 1.0
H C:MET556 4.5 37.5 1.0
HA C:LEU580 4.5 44.9 1.0
HB C:ILE555 4.5 43.1 1.0
HG13 C:VAL576 4.6 39.8 1.0
HZ C:PHE583 4.6 60.1 1.0
HE2 C:MET556 4.6 43.6 1.0
C10 C:6L81101 4.6 45.9 1.0
HG21 C:ILE555 4.7 42.6 1.0
O C:ALA552 4.8 36.9 1.0
N3 C:6L81101 4.8 44.4 1.0
CG2 C:ILE555 4.8 35.4 1.0
HB2 C:MET556 4.8 38.3 1.0
HB3 C:MET556 4.8 38.3 1.0
C11 C:6L81101 4.9 44.6 1.0
C5 C:6L81101 4.9 44.2 1.0
CB C:LYS579 5.0 48.5 1.0
CG C:PHE583 5.0 47.4 1.0
HE3 C:LYS579 5.0 76.1 1.0

Reference:

J.S.Walker, Z.A.Hing, B.Harrington, J.Baumhardt, H.G.Ozer, A.Lehman, B.Giacopelli, L.Beaver, K.Williams, J.N.Skinner, C.B.Cempre, Q.Sun, S.Shacham, B.R.Stromberg, M.K.Summers, L.V.Abruzzo, L.Rassenti, T.J.Kipps, S.Parikh, N.E.Kay, K.A.Rogers, J.A.Woyach, V.Coppola, Y.M.Chook, C.Oakes, J.C.Byrd, R.Lapalombella. Recurrent XPO1 Mutations Alter Pathogenesis of Chronic Lymphocytic Leukemia. J Hematol Oncol V. 14 17 2021.
ISSN: ISSN 1756-8722
PubMed: 33451349
DOI: 10.1186/S13045-021-01032-2
Page generated: Wed Mar 3 13:27:10 2021

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