Atomistry » Fluorine » PDB 6gqm-6hax » 6gwr
Atomistry »
  Fluorine »
    PDB 6gqm-6hax »
      6gwr »

Fluorine in PDB 6gwr: Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2

Enzymatic activity of Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2

All present enzymatic activity of Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2:
2.7.10.1;

Protein crystallography data

The structure of Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2, PDB code: 6gwr was solved by D.M.Pinkas, A.E.Fox, K.Kupinska, N.A.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, A.N.Bullock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.70 / 2.07
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 43.200, 118.750, 61.430, 90.00, 92.05, 90.00
R / Rfree (%) 20.1 / 23.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2 (pdb code 6gwr). 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 the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2, PDB code: 6gwr:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6gwr

Go back to Fluorine Binding Sites List in 6gwr
Fluorine binding site 1 out of 6 in the Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:28.4
occ:1.00
 F25 A:FEW1001 0.0 28.4 1.0
C24 A:FEW1001 1.4 28.5 1.0
F26 A:FEW1001 2.2 29.9 1.0
F27 A:FEW1001 2.3 26.8 1.0
C23 A:FEW1001 2.3 31.0 1.0
C28 A:FEW1001 2.7 27.9 1.0
CD1 A:LEU679 3.3 31.4 1.0
C22 A:FEW1001 3.6 28.4 1.0
CG2 A:ILE685 3.9 27.8 1.0
CG2 A:ILE684 3.9 24.4 1.0
O A:ILE782 4.0 22.3 1.0
C11 A:FEW1001 4.1 30.5 1.0
CA A:ALA783 4.3 23.3 1.0
C A:ALA783 4.5 23.6 1.0
O A:HOH1154 4.6 31.1 1.0
C A:ILE782 4.7 21.7 1.0
C13 A:FEW1001 4.7 29.4 1.0
O09 A:FEW1001 4.7 31.6 1.0
CG A:LEU679 4.7 28.6 1.0
N A:ASP784 4.8 27.2 1.0
N A:ALA783 4.9 23.6 1.0
O A:ILE685 4.9 26.4 1.0
C12 A:FEW1001 4.9 31.3 1.0
O A:ALA783 5.0 24.7 1.0

Fluorine binding site 2 out of 6 in 6gwr

Go back to Fluorine Binding Sites List in 6gwr
Fluorine binding site 2 out of 6 in the Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:29.9
occ:1.00
 F26 A:FEW1001 0.0 29.9 1.0
C24 A:FEW1001 1.4 28.5 1.0
F25 A:FEW1001 2.2 28.4 1.0
F27 A:FEW1001 2.3 26.8 1.0
C23 A:FEW1001 2.3 31.0 1.0
C28 A:FEW1001 3.1 27.9 1.0
NE2 A:HIS764 3.1 22.8 1.0
C A:ALA783 3.2 23.6 1.0
O A:ALA783 3.2 24.7 1.0
C22 A:FEW1001 3.3 28.4 1.0
CD2 A:HIS764 3.4 23.3 1.0
CB A:ASP784 3.4 30.5 1.0
N A:ASP784 3.6 27.2 1.0
CA A:ALA783 3.7 23.3 1.0
CA A:ASP784 4.1 27.3 1.0
CE1 A:HIS764 4.2 27.9 1.0
N A:ALA783 4.2 23.6 1.0
O A:ILE782 4.3 22.3 1.0
C11 A:FEW1001 4.4 30.5 1.0
CG2 A:ILE782 4.5 23.6 1.0
O A:HOH1162 4.5 30.7 1.0
C A:ILE782 4.5 21.7 1.0
C13 A:FEW1001 4.5 29.4 1.0
CG A:HIS764 4.5 20.8 1.0
CG A:ASP784 4.7 28.3 1.0
OD2 A:ASP784 4.8 31.7 1.0
O09 A:FEW1001 4.8 31.6 1.0
ND1 A:HIS764 4.9 24.9 1.0
C12 A:FEW1001 4.9 31.3 1.0

Fluorine binding site 3 out of 6 in 6gwr

Go back to Fluorine Binding Sites List in 6gwr
Fluorine binding site 3 out of 6 in the Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:26.8
occ:1.00
 F27 A:FEW1001 0.0 26.8 1.0
C24 A:FEW1001 1.4 28.5 1.0
F26 A:FEW1001 2.3 29.9 1.0
F25 A:FEW1001 2.3 28.4 1.0
C23 A:FEW1001 2.4 31.0 1.0
C22 A:FEW1001 2.8 28.4 1.0
CD1 A:LEU679 3.3 31.4 1.0
CE1 A:PHE762 3.4 29.4 1.0
CZ A:PHE762 3.5 33.0 1.0
C28 A:FEW1001 3.6 27.9 1.0
C13 A:FEW1001 4.1 29.4 1.0
O A:HOH1162 4.2 30.7 1.0
CD2 A:HIS764 4.2 23.3 1.0
CD1 A:PHE762 4.4 30.6 1.0
NE2 A:HIS764 4.6 22.8 1.0
CE2 A:PHE762 4.6 34.5 1.0
CG A:LEU679 4.8 28.6 1.0
C11 A:FEW1001 4.8 30.5 1.0
CD1 A:LEU757 4.8 22.0 1.0
CD2 A:LEU757 4.9 26.8 1.0
C12 A:FEW1001 5.0 31.3 1.0
CB A:ASP784 5.0 30.5 1.0

Fluorine binding site 4 out of 6 in 6gwr

Go back to Fluorine Binding Sites List in 6gwr
Fluorine binding site 4 out of 6 in the Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:35.0
occ:1.00
 F25 B:FEW1001 0.0 35.0 1.0
C24 B:FEW1001 1.4 33.0 1.0
F26 B:FEW1001 2.2 33.7 1.0
F27 B:FEW1001 2.3 35.5 1.0
C23 B:FEW1001 2.4 35.9 1.0
C22 B:FEW1001 2.7 36.0 1.0
CE1 B:PHE762 3.1 35.0 1.0
CZ B:PHE762 3.4 38.6 1.0
CD1 B:LEU679 3.6 36.5 1.0
C28 B:FEW1001 3.6 32.6 1.0
O B:HOH1145 3.8 38.0 1.0
C13 B:FEW1001 4.1 35.5 1.0
CD1 B:PHE762 4.1 32.9 1.0
CD2 B:HIS764 4.2 29.8 1.0
NE2 B:HIS764 4.5 27.8 1.0
CD1 B:LEU757 4.6 30.5 1.0
CE2 B:PHE762 4.6 39.4 1.0
CB B:ASP784 4.7 35.1 1.0
C11 B:FEW1001 4.7 34.6 1.0
CD2 B:LEU757 4.8 34.9 1.0
CG B:LEU679 4.9 39.6 1.0
C12 B:FEW1001 4.9 34.5 1.0
CG B:HIS764 5.0 28.0 1.0

Fluorine binding site 5 out of 6 in 6gwr

Go back to Fluorine Binding Sites List in 6gwr
Fluorine binding site 5 out of 6 in the Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:33.7
occ:1.00
 F26 B:FEW1001 0.0 33.7 1.0
C24 B:FEW1001 1.3 33.0 1.0
F25 B:FEW1001 2.2 35.0 1.0
F27 B:FEW1001 2.2 35.5 1.0
C23 B:FEW1001 2.3 35.9 1.0
C28 B:FEW1001 2.7 32.6 1.0
CD1 B:LEU679 3.1 36.5 1.0
C22 B:FEW1001 3.6 36.0 1.0
CG2 B:ILE685 3.8 36.0 1.0
CG2 B:ILE684 3.9 33.4 1.0
O B:ILE782 4.1 32.7 1.0
C11 B:FEW1001 4.1 34.6 1.0
CA B:ALA783 4.3 32.1 1.0
C B:ALA783 4.4 29.9 1.0
CG B:LEU679 4.6 39.6 1.0
C13 B:FEW1001 4.7 35.5 1.0
C B:ILE782 4.7 32.7 1.0
N B:ASP784 4.7 28.3 1.0
O B:ALA783 4.8 30.7 1.0
N B:ALA783 4.8 31.5 1.0
O09 B:FEW1001 4.8 34.2 1.0
C12 B:FEW1001 4.9 34.5 1.0

Fluorine binding site 6 out of 6 in 6gwr

Go back to Fluorine Binding Sites List in 6gwr
Fluorine binding site 6 out of 6 in the Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of the Kinase Domain of Human DDR1 in Complex with A Potent and Selective Inhibitor of DDR1 and DDR2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:35.5
occ:1.00
 F27 B:FEW1001 0.0 35.5 1.0
C24 B:FEW1001 1.4 33.0 1.0
F26 B:FEW1001 2.2 33.7 1.0
F25 B:FEW1001 2.3 35.0 1.0
C23 B:FEW1001 2.4 35.9 1.0
O B:ALA783 3.0 30.7 1.0
C B:ALA783 3.0 29.9 1.0
NE2 B:HIS764 3.1 27.8 1.0
C28 B:FEW1001 3.1 32.6 1.0
CB B:ASP784 3.3 35.1 1.0
C22 B:FEW1001 3.3 36.0 1.0
CD2 B:HIS764 3.4 29.8 1.0
N B:ASP784 3.4 28.3 1.0
CA B:ALA783 3.6 32.1 1.0
CA B:ASP784 3.9 33.3 1.0
N B:ALA783 4.1 31.5 1.0
CE1 B:HIS764 4.1 30.2 1.0
O B:HOH1145 4.2 38.0 1.0
CG2 B:ILE782 4.2 28.1 1.0
C11 B:FEW1001 4.4 34.6 1.0
O B:ILE782 4.4 32.7 1.0
C B:ILE782 4.5 32.7 1.0
CG B:ASP784 4.5 35.1 1.0
CG B:HIS764 4.5 28.0 1.0
C13 B:FEW1001 4.5 35.5 1.0
OD2 B:ASP784 4.6 36.1 1.0
O09 B:FEW1001 4.8 34.2 1.0
ND1 B:HIS764 4.8 29.7 1.0
CB B:ALA783 4.9 32.8 1.0
C12 B:FEW1001 4.9 34.5 1.0

Reference:

Z.Wang, Y.Zhang, D.M.Pinkas, A.E.Fox, J.Luo, H.Huang, S.Cui, Q.Xiang, T.Xu, Q.Xun, D.Zhu, Z.Tu, X.Ren, R.A.Brekken, A.N.Bullock, G.Liang, K.Ding, X.Lu. Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- A]Pyrazin-3-Ylethynyl)-4-Isopropyl- N-(3-((4-Methylpiperazin-1-Yl)Methyl)-5-(Trifluoromethyl) Phenyl)Benzamide As A Dual Inhibitor of Discoidin Domain Receptors 1 and 2. J. Med. Chem. V. 61 7977 2018.
ISSN: ISSN 1520-4804
PubMed: 30075624
DOI: 10.1021/ACS.JMEDCHEM.8B01045
Page generated: Thu Aug 1 20:49:32 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