Atomistry » Fluorine » PDB 5jxy-5ko1 » 5k3y
Atomistry »
  Fluorine »
    PDB 5jxy-5ko1 »
      5k3y »

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

Go back to Fluorine Binding Sites List in 5k3y
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

Go back to Fluorine Binding Sites List in 5k3y
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

Go back to Fluorine Binding Sites List in 5k3y
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: Tue Jul 15 04:37:51 2025

Last articles

Mn in 7KSU
Mn in 7KT2
Mn in 7KT1
Mn in 7KSV
Mn in 7KLL
Mn in 7KLK
Mn in 7KST
Mn in 7KLM
Mn in 7KOP
Mn in 7KNY
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy