Atomistry » Fluorine » PDB 5ifd-5j82 » 5j5s
Atomistry »
  Fluorine »
    PDB 5ifd-5j82 »
      5j5s »

Fluorine in PDB 5j5s: Src Kinase in Complex with A Sulfonamide Inhibitor

Enzymatic activity of Src Kinase in Complex with A Sulfonamide Inhibitor

All present enzymatic activity of Src Kinase in Complex with A Sulfonamide Inhibitor:
2.7.10.2;

Protein crystallography data

The structure of Src Kinase in Complex with A Sulfonamide Inhibitor, PDB code: 5j5s was solved by I.Lebedev, H.C.Feldman, G.Georghiou, D.J.Maly, M.Seeliger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.24 / 2.15
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 42.210, 63.551, 73.664, 100.60, 90.61, 90.96
R / Rfree (%) 16.7 / 21.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Src Kinase in Complex with A Sulfonamide Inhibitor (pdb code 5j5s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Src Kinase in Complex with A Sulfonamide Inhibitor, PDB code: 5j5s:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5j5s

Go back to Fluorine Binding Sites List in 5j5s
Fluorine binding site 1 out of 6 in the Src Kinase in Complex with A Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Src Kinase in Complex with A Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:0.5
occ:0.94
 F35 A:6G3601 0.0 0.5 0.9
C34 A:6G3601 1.3 0.9 0.9
F37 A:6G3601 2.2 0.5 0.9
F36 A:6G3601 2.2 0.8 0.9
C32 A:6G3601 2.3 76.7 0.9
C33 A:6G3601 2.6 71.0 0.9
CD2 A:PHE278 3.2 0.9 1.0
CD1 A:ILE336 3.2 69.8 1.0
CB A:PHE278 3.4 0.7 1.0
CG A:PHE278 3.5 0.2 1.0
CD2 A:LEU297 3.5 70.3 1.0
C31 A:6G3601 3.6 73.7 0.9
CD1 A:LEU297 3.6 60.7 1.0
C28 A:6G3601 4.0 65.0 0.9
CE2 A:PHE278 4.1 0.5 1.0
CG A:LEU297 4.1 78.5 1.0
O26 A:6G3601 4.3 52.1 0.9
CD A:LYS295 4.3 63.6 1.0
SD A:MET302 4.4 0.0 1.0
CD1 A:PHE278 4.5 0.5 1.0
CG1 A:ILE336 4.6 46.9 1.0
C30 A:6G3601 4.7 83.6 0.9
CA A:PHE278 4.8 0.0 1.0
C29 A:6G3601 4.9 82.8 0.9
N27 A:6G3601 4.9 65.9 0.9
CZ A:PHE278 5.0 0.4 1.0

Fluorine binding site 2 out of 6 in 5j5s

Go back to Fluorine Binding Sites List in 5j5s
Fluorine binding site 2 out of 6 in the Src Kinase in Complex with A Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Src Kinase in Complex with A Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:0.8
occ:0.94
 F36 A:6G3601 0.0 0.8 0.9
C34 A:6G3601 1.3 0.9 0.9
F37 A:6G3601 2.2 0.5 0.9
F35 A:6G3601 2.2 0.5 0.9
C32 A:6G3601 2.3 76.7 0.9
C31 A:6G3601 2.8 73.7 0.9
CD1 A:LEU297 3.0 60.7 1.0
CD1 A:PHE307 3.1 88.8 1.0
SD A:MET302 3.4 0.0 1.0
C33 A:6G3601 3.4 71.0 0.9
CE1 A:PHE307 3.5 86.9 1.0
CD1 A:ILE336 3.5 69.8 1.0
CE A:MET302 3.6 91.4 1.0
C30 A:6G3601 4.2 83.6 0.9
CG A:LEU297 4.2 78.5 1.0
CD2 A:LEU297 4.3 70.3 1.0
CG A:PHE307 4.4 92.0 1.0
C28 A:6G3601 4.5 65.0 0.9
CG1 A:ILE336 4.5 46.9 1.0
CB A:PHE307 4.8 99.9 1.0
CZ A:PHE307 4.8 88.0 1.0
C29 A:6G3601 4.9 82.8 0.9
CD2 A:PHE278 4.9 0.9 1.0

Fluorine binding site 3 out of 6 in 5j5s

Go back to Fluorine Binding Sites List in 5j5s
Fluorine binding site 3 out of 6 in the Src Kinase in Complex with A Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Src Kinase in Complex with A Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:0.5
occ:0.94
 F37 A:6G3601 0.0 0.5 0.9
C34 A:6G3601 1.3 0.9 0.9
F36 A:6G3601 2.2 0.8 0.9
F35 A:6G3601 2.2 0.5 0.9
C32 A:6G3601 2.3 76.7 0.9
C31 A:6G3601 2.9 73.7 0.9
SD A:MET302 3.1 0.0 1.0
CD2 A:PHE278 3.2 0.9 1.0
CG A:PHE278 3.3 0.2 1.0
C33 A:6G3601 3.4 71.0 0.9
CE2 A:PHE278 3.5 0.5 1.0
CE A:MET302 3.5 91.4 1.0
CD1 A:PHE278 3.7 0.5 1.0
CZ A:PHE278 3.9 0.4 1.0
CB A:PHE278 3.9 0.7 1.0
CE1 A:PHE278 4.0 0.7 1.0
C30 A:6G3601 4.2 83.6 0.9
CD1 A:LEU297 4.4 60.7 1.0
C28 A:6G3601 4.5 65.0 0.9
CG A:MET302 4.9 0.0 1.0
C29 A:6G3601 4.9 82.8 0.9
CD2 A:LEU297 5.0 70.3 1.0

Fluorine binding site 4 out of 6 in 5j5s

Go back to Fluorine Binding Sites List in 5j5s
Fluorine binding site 4 out of 6 in the Src Kinase in Complex with A Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Src Kinase in Complex with A Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:0.9
occ:0.82
 F35 B:6G3601 0.0 0.9 0.8
C34 B:6G3601 1.3 0.1 0.8
F37 B:6G3601 2.2 0.7 0.8
F36 B:6G3601 2.2 0.2 0.8
C32 B:6G3601 2.3 0.8 0.8
C33 B:6G3601 2.7 0.1 0.8
CD B:LYS295 3.5 68.8 1.0
C31 B:6G3601 3.6 90.4 0.8
NZ B:LYS295 3.8 66.5 1.0
O26 B:6G3601 4.0 62.7 0.8
C28 B:6G3601 4.0 83.7 0.8
CD2 B:LEU297 4.1 71.3 1.0
CE B:LYS295 4.2 72.9 1.0
C30 B:6G3601 4.7 76.4 0.8
CG B:LYS295 4.8 68.7 1.0
C25 B:6G3601 4.8 60.9 0.8
CD1 B:ILE336 4.9 72.1 1.0
N27 B:6G3601 4.9 65.2 0.8
C29 B:6G3601 4.9 71.3 0.8
OD1 B:ASP404 4.9 70.5 1.0

Fluorine binding site 5 out of 6 in 5j5s

Go back to Fluorine Binding Sites List in 5j5s
Fluorine binding site 5 out of 6 in the Src Kinase in Complex with A Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Src Kinase in Complex with A Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:0.2
occ:0.82
 F36 B:6G3601 0.0 0.2 0.8
C34 B:6G3601 1.3 0.1 0.8
F35 B:6G3601 2.2 0.9 0.8
F37 B:6G3601 2.2 0.7 0.8
C32 B:6G3601 2.3 0.8 0.8
C31 B:6G3601 2.9 90.4 0.8
CD2 B:LEU297 3.2 71.3 1.0
CD1 B:LEU297 3.3 70.6 1.0
C33 B:6G3601 3.5 0.1 0.8
CG B:LEU297 3.9 81.6 1.0
C30 B:6G3601 4.2 76.4 0.8
SD B:MET302 4.4 0.6 1.0
CD1 B:ILE336 4.6 72.1 1.0
C28 B:6G3601 4.7 83.7 0.8
CD B:LYS295 4.9 68.8 1.0
C29 B:6G3601 5.0 71.3 0.8

Fluorine binding site 6 out of 6 in 5j5s

Go back to Fluorine Binding Sites List in 5j5s
Fluorine binding site 6 out of 6 in the Src Kinase in Complex with A Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Src Kinase in Complex with A Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:0.7
occ:0.82
 F37 B:6G3601 0.0 0.7 0.8
C34 B:6G3601 1.3 0.1 0.8
F35 B:6G3601 2.2 0.9 0.8
F36 B:6G3601 2.2 0.2 0.8
C32 B:6G3601 2.3 0.8 0.8
C31 B:6G3601 3.1 90.4 0.8
C33 B:6G3601 3.3 0.1 0.8
C30 B:6G3601 4.4 76.4 0.8
C28 B:6G3601 4.5 83.7 0.8
C29 B:6G3601 4.9 71.3 0.8

Reference:

H.C.Feldman, M.Tong, L.Wang, R.Meza-Acevedo, T.A.Gobillot, M.J.Gliedt, S.B.Hari, A.K.Mitra, B.J.Backes, F.R.Papa, M.A.Seeliger, D.J.Maly. Structural and Functional Analysis of the Allosteric Modulation of IRE1A with Atp-Competitive Kinase Inhibitors To Be Published.
Page generated: Sun Dec 13 12:25:02 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy