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: Sun Dec 13 12:51:41 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