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Fluorine in PDB 5k3y: Crystal Structure of Aurorab/Incenp in Complex with Bi 811283

Enzymatic activity of Crystal Structure of Aurorab/Incenp in Complex with Bi 811283

All present enzymatic activity of Crystal Structure of Aurorab/Incenp in Complex with Bi 811283:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Aurorab/Incenp in Complex with Bi 811283, PDB code: 5k3y was solved by G.Bader, S.K.Zahn, A.Zoephel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.00 / 1.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.907, 67.295, 116.618, 90.00, 96.19, 90.00
R / Rfree (%) 18 / 20.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Aurorab/Incenp in Complex with Bi 811283 (pdb code 5k3y). 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 Aurorab/Incenp in Complex with Bi 811283, PDB code: 5k3y:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5k3y

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Fluorine binding site 1 out of 6 in the Crystal Structure of Aurorab/Incenp in Complex with Bi 811283


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 Aurorab/Incenp in Complex with Bi 811283 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:17.6
occ:1.00
 F31 A:6Q4402 0.0 17.6 1.0
C30 A:6Q4402 1.3 16.2 1.0
F33 A:6Q4402 2.1 17.1 1.0
F32 A:6Q4402 2.1 17.4 1.0
C6 A:6Q4402 2.4 13.9 1.0
C5 A:6Q4402 3.1 14.4 1.0
N7 A:6Q4402 3.2 15.8 1.0
O A:HOH537 3.2 38.1 1.0
O26 A:6Q4402 3.3 21.4 1.0
CD2 A:LEU154 3.3 19.5 1.0
C1 A:6Q4402 3.4 15.8 1.0
CD1 A:LEU223 3.5 18.0 1.0
O A:HOH635 3.9 30.9 1.0
C24 A:6Q4402 4.2 21.0 1.0
N4 A:6Q4402 4.3 16.2 1.0
CD1 A:LEU170 4.4 23.3 1.0
C19 A:6Q4402 4.5 18.4 1.0
N2 A:6Q4402 4.5 15.6 1.0
CB A:ALA233 4.6 19.6 1.0
C28 A:6Q4402 4.6 32.0 1.0
O A:ALA233 4.7 25.1 1.0
CG A:LEU154 4.7 17.8 1.0
CG A:LEU223 4.8 17.2 1.0
O A:HOH569 4.8 38.1 1.0
C3 A:6Q4402 4.9 15.2 1.0
C23 A:6Q4402 4.9 19.4 1.0
N25 A:6Q4402 5.0 24.9 1.0

Fluorine binding site 2 out of 6 in 5k3y

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Fluorine binding site 2 out of 6 in the Crystal Structure of Aurorab/Incenp in Complex with Bi 811283


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 Aurorab/Incenp in Complex with Bi 811283 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:17.4
occ:1.00
 F32 A:6Q4402 0.0 17.4 1.0
C30 A:6Q4402 1.3 16.2 1.0
F33 A:6Q4402 2.1 17.1 1.0
F31 A:6Q4402 2.1 17.6 1.0
C6 A:6Q4402 2.4 13.9 1.0
C1 A:6Q4402 2.7 15.8 1.0
CD2 A:LEU154 3.3 19.5 1.0
CB A:LEU170 3.3 16.2 1.0
CD1 A:LEU170 3.5 23.3 1.0
O A:GLU171 3.6 17.2 1.0
CB A:ALA120 3.6 18.0 1.0
C5 A:6Q4402 3.7 14.4 1.0
CG A:LEU170 3.9 21.9 1.0
N2 A:6Q4402 4.1 15.6 1.0
N7 A:6Q4402 4.3 15.8 1.0
CD2 A:LEU170 4.5 27.0 1.0
CG A:LEU154 4.5 17.8 1.0
CA A:LEU170 4.6 16.0 1.0
C A:LEU170 4.6 18.4 1.0
C A:GLU171 4.6 16.8 1.0
O A:HOH635 4.7 30.9 1.0
CD1 A:LEU223 4.7 18.0 1.0
CG1 A:VAL107 4.8 21.2 1.0
N4 A:6Q4402 4.8 16.2 1.0
N A:GLU171 4.8 14.8 1.0
C3 A:6Q4402 4.9 15.2 1.0
CD1 A:LEU154 4.9 17.7 1.0
O A:HOH537 4.9 38.1 1.0
CA A:ALA120 4.9 18.0 1.0
O A:LEU170 5.0 17.8 1.0

Fluorine binding site 3 out of 6 in 5k3y

Go back to Fluorine Binding Sites List in 5k3y
Fluorine binding site 3 out of 6 in the Crystal Structure of Aurorab/Incenp in Complex with Bi 811283


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 Aurorab/Incenp in Complex with Bi 811283 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:17.1
occ:1.00
 F33 A:6Q4402 0.0 17.1 1.0
C30 A:6Q4402 1.4 16.2 1.0
F31 A:6Q4402 2.1 17.6 1.0
F32 A:6Q4402 2.1 17.4 1.0
C6 A:6Q4402 2.4 13.9 1.0
N7 A:6Q4402 3.0 15.8 1.0
C5 A:6Q4402 3.0 14.4 1.0
CG1 A:VAL107 3.2 21.2 1.0
C1 A:6Q4402 3.5 15.8 1.0
CG2 A:VAL107 3.6 21.0 1.0
CD1 A:LEU170 3.8 23.3 1.0
O26 A:6Q4402 3.9 21.4 1.0
CB A:VAL107 4.0 21.4 1.0
CB A:ALA120 4.2 18.0 1.0
O A:HOH537 4.3 38.1 1.0
N4 A:6Q4402 4.3 16.2 1.0
C19 A:6Q4402 4.3 18.4 1.0
N2 A:6Q4402 4.7 15.6 1.0
C24 A:6Q4402 4.7 21.0 1.0
CB A:LEU170 4.8 16.2 1.0
O A:HOH569 4.9 38.1 1.0
C22 A:6Q4402 4.9 20.8 1.0
C3 A:6Q4402 4.9 15.2 1.0
CG A:LEU170 4.9 21.9 1.0
C20 A:6Q4402 4.9 20.6 1.0
C23 A:6Q4402 4.9 19.4 1.0
CD2 A:LEU154 4.9 19.5 1.0
CB A:LYS122 5.0 20.3 1.0

Fluorine binding site 4 out of 6 in 5k3y

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Fluorine binding site 4 out of 6 in the Crystal Structure of Aurorab/Incenp in Complex with Bi 811283


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 Aurorab/Incenp in Complex with Bi 811283 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:21.5
occ:1.00
 F31 B:6Q4402 0.0 21.5 1.0
C30 B:6Q4402 1.3 21.1 1.0
F32 B:6Q4402 2.1 21.2 1.0
F33 B:6Q4402 2.1 21.2 1.0
C6 B:6Q4402 2.4 19.8 1.0
N7 B:6Q4402 3.0 21.8 1.0
C5 B:6Q4402 3.0 21.1 1.0
CG1 B:VAL107 3.3 32.5 1.0
C1 B:6Q4402 3.5 18.8 1.0
O26 B:6Q4402 3.7 32.8 1.0
CD1 B:LEU170 3.8 25.5 1.0
CG2 B:VAL107 3.8 32.7 1.0
CB B:ALA120 4.0 21.2 1.0
CB B:VAL107 4.2 33.3 1.0
CE B:LYS122 4.2 64.1 1.0
N4 B:6Q4402 4.3 20.6 1.0
C19 B:6Q4402 4.3 24.6 1.0
N2 B:6Q4402 4.6 20.1 1.0
C24 B:6Q4402 4.6 31.3 1.0
CB B:LEU170 4.7 17.7 1.0
CG B:LEU170 4.9 23.7 1.0
C3 B:6Q4402 4.9 20.6 1.0
C23 B:6Q4402 4.9 28.4 1.0
C20 B:6Q4402 4.9 26.5 1.0
C22 B:6Q4402 5.0 29.3 1.0
NZ B:LYS122 5.0 75.6 1.0

Fluorine binding site 5 out of 6 in 5k3y

Go back to Fluorine Binding Sites List in 5k3y
Fluorine binding site 5 out of 6 in the Crystal Structure of Aurorab/Incenp in Complex with Bi 811283


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 Aurorab/Incenp in Complex with Bi 811283 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:21.2
occ:1.00
 F32 B:6Q4402 0.0 21.2 1.0
C30 B:6Q4402 1.3 21.1 1.0
F31 B:6Q4402 2.1 21.5 1.0
F33 B:6Q4402 2.1 21.2 1.0
C6 B:6Q4402 2.4 19.8 1.0
C5 B:6Q4402 3.1 21.1 1.0
O26 B:6Q4402 3.2 32.8 1.0
N7 B:6Q4402 3.2 21.8 1.0
CD2 B:LEU154 3.4 21.2 1.0
C1 B:6Q4402 3.4 18.8 1.0
CD1 B:LEU223 3.6 18.8 1.0
C24 B:6Q4402 4.0 31.3 1.0
CD1 B:LEU170 4.2 25.5 1.0
O B:HOH504 4.3 40.0 1.0
N4 B:6Q4402 4.4 20.6 1.0
C19 B:6Q4402 4.5 24.6 1.0
N2 B:6Q4402 4.6 20.1 1.0
CB B:ALA233 4.7 21.6 1.0
O B:ALA233 4.8 29.4 1.0
N25 B:6Q4402 4.8 31.9 1.0
CG B:LEU154 4.8 19.7 1.0
C23 B:6Q4402 4.9 28.4 1.0
C3 B:6Q4402 4.9 20.6 1.0
C27 B:6Q4402 4.9 33.8 1.0
CG B:LEU223 5.0 18.6 1.0
CB B:LEU170 5.0 17.7 1.0
CE B:LYS122 5.0 64.1 1.0

Fluorine binding site 6 out of 6 in 5k3y

Go back to Fluorine Binding Sites List in 5k3y
Fluorine binding site 6 out of 6 in the Crystal Structure of Aurorab/Incenp in Complex with Bi 811283


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 Aurorab/Incenp in Complex with Bi 811283 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:21.2
occ:1.00
 F33 B:6Q4402 0.0 21.2 1.0
C30 B:6Q4402 1.3 21.1 1.0
F31 B:6Q4402 2.1 21.5 1.0
F32 B:6Q4402 2.1 21.2 1.0
C6 B:6Q4402 2.4 19.8 1.0
C1 B:6Q4402 2.7 18.8 1.0
CB B:LEU170 3.3 17.7 1.0
CD2 B:LEU154 3.3 21.2 1.0
CD1 B:LEU170 3.4 25.5 1.0
CB B:ALA120 3.5 21.2 1.0
O B:GLU171 3.5 19.6 1.0
C5 B:6Q4402 3.7 21.1 1.0
CG B:LEU170 3.9 23.7 1.0
N2 B:6Q4402 4.0 20.1 1.0
N7 B:6Q4402 4.3 21.8 1.0
CG B:LEU154 4.5 19.7 1.0
CA B:LEU170 4.5 17.1 1.0
C B:LEU170 4.6 19.6 1.0
CD2 B:LEU170 4.6 27.4 1.0
C B:GLU171 4.6 20.1 1.0
CD1 B:LEU223 4.7 18.8 1.0
N4 B:6Q4402 4.8 20.6 1.0
N B:GLU171 4.8 16.7 1.0
C3 B:6Q4402 4.8 20.6 1.0
O B:LEU170 4.8 19.5 1.0
CD1 B:LEU154 4.9 19.6 1.0
CA B:ALA120 4.9 20.7 1.0
CG1 B:VAL107 4.9 32.5 1.0
O B:HOH504 5.0 40.0 1.0

Reference:

P.Sini, U.Gurtler, S.K.Zahn, C.Baumann, D.Rudolph, R.Baumgartinger, E.Strauss, C.Haslinger, U.Tontsch-Grunt, I.C.Waizenegger, F.Solca, G.Bader, A.Zoephel, M.Treu, U.Reiser, P.Garin-Chesa, G.Boehmelt, N.Kraut, J.Quant, G.R.Adolf. Pharmacological Profile of Bi 847325, An Orally Bioavailable, Atp-Competitive Inhibitor of Mek and Aurora Kinases. Mol.Cancer Ther. V. 15 2388 2016.
ISSN: ESSN 1538-8514
PubMed: 27496137
DOI: 10.1158/1535-7163.MCT-16-0066
Page generated: Thu Aug 1 10:50:03 2024

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