Atomistry » Fluorine » PDB 3jx3-3kql » 3k5v
Atomistry »
  Fluorine »
    PDB 3jx3-3kql »
      3k5v »

Fluorine in PDB 3k5v: Structure of Abl Kinase in Complex with Imatinib and Gnf-2

Enzymatic activity of Structure of Abl Kinase in Complex with Imatinib and Gnf-2

All present enzymatic activity of Structure of Abl Kinase in Complex with Imatinib and Gnf-2:
2.7.10.2;

Protein crystallography data

The structure of Structure of Abl Kinase in Complex with Imatinib and Gnf-2, PDB code: 3k5v was solved by S.W.Cowan-Jacob, G.Fendrich, G.Rummel, A.Strauss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.95 / 1.74
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 42.070, 65.268, 66.259, 72.82, 80.25, 84.86
R / Rfree (%) 19.9 / 23.1

Other elements in 3k5v:

The structure of Structure of Abl Kinase in Complex with Imatinib and Gnf-2 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Abl Kinase in Complex with Imatinib and Gnf-2 (pdb code 3k5v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure of Abl Kinase in Complex with Imatinib and Gnf-2, PDB code: 3k5v:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3k5v

Go back to Fluorine Binding Sites List in 3k5v
Fluorine binding site 1 out of 6 in the Structure of Abl Kinase in Complex with Imatinib and Gnf-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Abl Kinase in Complex with Imatinib and Gnf-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:26.0
occ:1.00
 F1 A:STJ1 0.0 26.0 1.0
C2 A:STJ1 1.4 25.0 1.0
O5 A:STJ1 2.2 24.2 1.0
F4 A:STJ1 2.2 25.3 1.0
F3 A:STJ1 2.2 26.0 1.0
CB A:ALA363 3.4 14.7 1.0
C6 A:STJ1 3.5 23.3 1.0
CE1 A:PHE512 3.6 18.7 1.0
CD1 A:LEU448 3.7 17.9 1.0
CA A:LEU360 3.8 15.8 1.0
CD1 A:LEU360 3.8 18.6 1.0
CG1 A:VAL487 4.2 17.2 1.0
CZ A:PHE512 4.2 16.8 1.0
O A:LEU359 4.3 15.4 1.0
CB A:LEU360 4.3 16.4 1.0
N A:LEU360 4.3 15.9 1.0
C14 A:STJ1 4.4 25.6 1.0
CG2 A:VAL487 4.4 19.5 1.0
C7 A:STJ1 4.4 24.9 1.0
CD1 A:PHE512 4.4 21.1 1.0
O A:LEU360 4.6 15.0 1.0
C A:LEU359 4.6 16.0 1.0
C A:LEU360 4.7 15.3 1.0
CG A:LEU360 4.7 17.8 1.0
CG A:LEU448 4.9 17.8 1.0
CA A:ALA363 4.9 14.1 1.0
CD1 A:ILE521 4.9 23.2 1.0
CB A:VAL487 5.0 17.9 1.0

Fluorine binding site 2 out of 6 in 3k5v

Go back to Fluorine Binding Sites List in 3k5v
Fluorine binding site 2 out of 6 in the Structure of Abl Kinase in Complex with Imatinib and Gnf-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Abl Kinase in Complex with Imatinib and Gnf-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:26.0
occ:1.00
 F3 A:STJ1 0.0 26.0 1.0
C2 A:STJ1 1.4 25.0 1.0
F4 A:STJ1 2.2 25.3 1.0
F1 A:STJ1 2.2 26.0 1.0
O5 A:STJ1 2.3 24.2 1.0
C6 A:STJ1 2.9 23.3 1.0
C14 A:STJ1 3.1 25.6 1.0
CD1 A:LEU448 3.1 17.9 1.0
CG1 A:VAL487 3.7 17.2 1.0
CG2 A:ILE451 4.0 14.6 1.0
C7 A:STJ1 4.0 24.9 1.0
CG A:LEU448 4.0 17.8 1.0
O A:LEU448 4.1 14.0 1.0
C12 A:STJ1 4.3 25.8 1.0
CB A:ALA363 4.4 14.7 1.0
CB A:ALA452 4.5 16.1 1.0
N A:ALA452 4.5 14.8 1.0
CB A:ILE451 4.5 14.4 1.0
CA A:ALA452 4.7 16.0 1.0
O A:LEU359 4.8 15.4 1.0
CG2 A:VAL487 4.9 19.5 1.0
CB A:VAL487 4.9 17.9 1.0
C A:LEU448 4.9 14.3 1.0
C9 A:STJ1 5.0 25.0 1.0

Fluorine binding site 3 out of 6 in 3k5v

Go back to Fluorine Binding Sites List in 3k5v
Fluorine binding site 3 out of 6 in the Structure of Abl Kinase in Complex with Imatinib and Gnf-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Abl Kinase in Complex with Imatinib and Gnf-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:25.3
occ:1.00
 F4 A:STJ1 0.0 25.3 1.0
C2 A:STJ1 1.4 25.0 1.0
F1 A:STJ1 2.2 26.0 1.0
F3 A:STJ1 2.2 26.0 1.0
O5 A:STJ1 2.3 24.2 1.0
C6 A:STJ1 2.9 23.3 1.0
O A:LEU359 2.9 15.4 1.0
C A:LEU359 2.9 16.0 1.0
N A:LEU360 3.1 15.9 1.0
C7 A:STJ1 3.2 24.9 1.0
CA A:LEU360 3.3 15.8 1.0
CB A:LEU359 3.5 16.3 1.0
CG2 A:ILE451 3.5 14.6 1.0
CA A:LEU359 3.8 15.7 1.0
C14 A:STJ1 3.9 25.6 1.0
CB A:ALA363 4.0 14.7 1.0
CB A:LEU360 4.2 16.4 1.0
C9 A:STJ1 4.4 25.0 1.0
C A:LEU360 4.5 15.3 1.0
CD1 A:LEU448 4.7 17.9 1.0
O A:ALA356 4.7 18.4 1.0
CB A:ILE451 4.7 14.4 1.0
O A:LEU360 4.8 15.0 1.0
CG A:LEU359 4.8 17.7 1.0
C12 A:STJ1 4.9 25.8 1.0
CD1 A:LEU360 4.9 18.6 1.0
CD1 A:ILE521 5.0 23.2 1.0
N A:LEU359 5.0 15.0 1.0

Fluorine binding site 4 out of 6 in 3k5v

Go back to Fluorine Binding Sites List in 3k5v
Fluorine binding site 4 out of 6 in the Structure of Abl Kinase in Complex with Imatinib and Gnf-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Abl Kinase in Complex with Imatinib and Gnf-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:50.9
occ:1.00
 F1 B:STJ1 0.0 50.9 1.0
C2 B:STJ1 1.4 51.9 1.0
F3 B:STJ1 2.2 51.3 1.0
F4 B:STJ1 2.2 49.1 1.0
O5 B:STJ1 2.3 53.1 1.0
CE1 B:PHE512 3.6 43.3 1.0
C6 B:STJ1 3.6 55.3 1.0
CB B:ALA363 3.7 29.5 1.0
CA B:LEU360 3.7 34.2 1.0
CD1 B:LEU448 3.8 29.7 1.0
CD1 B:LEU360 3.9 34.4 1.0
CG1 B:VAL487 4.2 33.1 1.0
CB B:LEU360 4.2 34.6 1.0
CZ B:PHE512 4.2 42.6 1.0
N B:LEU360 4.3 34.5 1.0
CG2 B:VAL487 4.3 34.6 1.0
CD1 B:PHE512 4.3 44.0 1.0
O B:LEU359 4.3 34.6 1.0
C14 B:STJ1 4.4 56.3 1.0
C7 B:STJ1 4.5 56.3 1.0
C B:LEU359 4.5 35.1 1.0
O B:LEU360 4.7 33.6 1.0
C B:LEU360 4.7 33.8 1.0
CG B:LEU360 4.7 35.0 1.0
CB B:VAL487 4.9 33.3 1.0
CG B:LEU448 4.9 28.4 1.0
CD1 B:ILE521 5.0 59.9 1.0

Fluorine binding site 5 out of 6 in 3k5v

Go back to Fluorine Binding Sites List in 3k5v
Fluorine binding site 5 out of 6 in the Structure of Abl Kinase in Complex with Imatinib and Gnf-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Abl Kinase in Complex with Imatinib and Gnf-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:51.3
occ:1.00
 F3 B:STJ1 0.0 51.3 1.0
C2 B:STJ1 1.4 51.9 1.0
F4 B:STJ1 2.2 49.1 1.0
F1 B:STJ1 2.2 50.9 1.0
O5 B:STJ1 2.3 53.1 1.0
C6 B:STJ1 2.9 55.3 1.0
C14 B:STJ1 3.2 56.3 1.0
CD1 B:LEU448 3.2 29.7 1.0
CG1 B:VAL487 3.6 33.1 1.0
CG B:LEU448 4.0 28.4 1.0
C7 B:STJ1 4.0 56.3 1.0
CG2 B:ILE451 4.0 28.5 1.0
O B:LEU448 4.1 26.9 1.0
CB B:ALA452 4.4 30.1 1.0
C12 B:STJ1 4.4 57.1 1.0
N B:ALA452 4.5 30.1 1.0
CB B:ALA363 4.5 29.5 1.0
CB B:ILE451 4.6 28.1 1.0
CA B:ALA452 4.6 31.1 1.0
CG2 B:VAL487 4.7 34.6 1.0
CB B:VAL487 4.7 33.3 1.0
O B:LEU359 4.9 34.6 1.0
C B:LEU448 4.9 26.6 1.0
CD2 B:LEU448 5.0 27.9 1.0

Fluorine binding site 6 out of 6 in 3k5v

Go back to Fluorine Binding Sites List in 3k5v
Fluorine binding site 6 out of 6 in the Structure of Abl Kinase in Complex with Imatinib and Gnf-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Abl Kinase in Complex with Imatinib and Gnf-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:49.1
occ:1.00
 F4 B:STJ1 0.0 49.1 1.0
C2 B:STJ1 1.4 51.9 1.0
F3 B:STJ1 2.2 51.3 1.0
F1 B:STJ1 2.2 50.9 1.0
O5 B:STJ1 2.3 53.1 1.0
C6 B:STJ1 2.9 55.3 1.0
C B:LEU359 3.0 35.1 1.0
O B:LEU359 3.0 34.6 1.0
N B:LEU360 3.1 34.5 1.0
C7 B:STJ1 3.3 56.3 1.0
CB B:LEU359 3.4 35.4 1.0
CA B:LEU360 3.4 34.2 1.0
CG2 B:ILE451 3.5 28.5 1.0
CA B:LEU359 3.8 35.3 1.0
C14 B:STJ1 3.9 56.3 1.0
CB B:ALA363 4.2 29.5 1.0
CB B:LEU360 4.3 34.6 1.0
C9 B:STJ1 4.4 57.2 1.0
C B:LEU360 4.6 33.8 1.0
CB B:ILE451 4.7 28.1 1.0
CG B:LEU359 4.7 35.2 1.0
O B:ALA356 4.7 43.2 1.0
CD1 B:LEU448 4.7 29.7 1.0
CD1 B:LEU359 4.9 35.4 1.0
C12 B:STJ1 4.9 57.1 1.0
N B:LEU359 5.0 36.4 1.0

Reference:

J.Zhang, F.J.Adrian, W.Jahnke, S.W.Cowan-Jacob, A.G.Li, R.E.Iacob, T.Sim, J.Powers, C.Dierks, F.Sun, G.R.Guo, Q.Ding, B.Okram, Y.Choi, A.Wojciechowski, X.Deng, G.Liu, G.Fendrich, A.Strauss, N.Vajpai, S.Grzesiek, T.Tuntland, Y.Liu, B.Bursulaya, M.Azam, P.W.Manley, J.R.Engen, G.Q.Daley, M.Warmuth, N.S.Gray. Targeting Bcr-Abl By Combining Allosteric with Atp-Binding-Site Inhibitors. Nature V. 463 501 2010.
ISSN: ISSN 0028-0836
PubMed: 20072125
DOI: 10.1038/NATURE08675
Page generated: Wed Jul 31 19:47:29 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy