Atomistry » Fluorine » PDB 5rza-5say » 5sau
Atomistry »
  Fluorine »
    PDB 5rza-5say »
      5sau »

Fluorine in PDB 5sau: DDR1, 3-[2-(6-Aminopyridin-3-Yl)Ethynyl]-N-[3-(Trifluoromethyl) Phenyl]Benzamide, 1.800A, P212121, Rfree=23.1%

Enzymatic activity of DDR1, 3-[2-(6-Aminopyridin-3-Yl)Ethynyl]-N-[3-(Trifluoromethyl) Phenyl]Benzamide, 1.800A, P212121, Rfree=23.1%

All present enzymatic activity of DDR1, 3-[2-(6-Aminopyridin-3-Yl)Ethynyl]-N-[3-(Trifluoromethyl) Phenyl]Benzamide, 1.800A, P212121, Rfree=23.1%:
2.7.10.1;

Protein crystallography data

The structure of DDR1, 3-[2-(6-Aminopyridin-3-Yl)Ethynyl]-N-[3-(Trifluoromethyl) Phenyl]Benzamide, 1.800A, P212121, Rfree=23.1%, PDB code: 5sau was solved by M.Stihle, H.Richter, J.Benz, R.Hochstrasser, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.05 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.514, 74.156, 75.105, 90, 90, 90
R / Rfree (%) 19.9 / 23.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the DDR1, 3-[2-(6-Aminopyridin-3-Yl)Ethynyl]-N-[3-(Trifluoromethyl) Phenyl]Benzamide, 1.800A, P212121, Rfree=23.1% (pdb code 5sau). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the DDR1, 3-[2-(6-Aminopyridin-3-Yl)Ethynyl]-N-[3-(Trifluoromethyl) Phenyl]Benzamide, 1.800A, P212121, Rfree=23.1%, PDB code: 5sau:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5sau

Go back to Fluorine Binding Sites List in 5sau
Fluorine binding site 1 out of 3 in the DDR1, 3-[2-(6-Aminopyridin-3-Yl)Ethynyl]-N-[3-(Trifluoromethyl) Phenyl]Benzamide, 1.800A, P212121, Rfree=23.1%


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of DDR1, 3-[2-(6-Aminopyridin-3-Yl)Ethynyl]-N-[3-(Trifluoromethyl) Phenyl]Benzamide, 1.800A, P212121, Rfree=23.1% within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:34.7
occ:1.00
 F18 A:1IF1000 0.0 34.7 1.0
C17 A:1IF1000 1.3 33.6 1.0
F20 A:1IF1000 2.1 35.2 1.0
F19 A:1IF1000 2.1 35.0 1.0
C15 A:1IF1000 2.4 28.0 1.0
C14 A:1IF1000 2.8 32.8 1.0
CD1 A:LEU679 3.5 40.4 1.0
CE2 A:PHE756 3.6 30.3 1.0
C16 A:1IF1000 3.7 30.7 1.0
CZ A:PHE756 3.9 35.4 1.0
O A:HOH1132 3.9 33.2 1.0
CD2 A:HIS758 4.1 28.6 1.0
C13 A:1IF1000 4.2 34.4 1.0
CD2 A:PHE756 4.6 31.6 1.0
NE2 A:HIS758 4.6 30.1 1.0
CG A:LEU679 4.8 37.5 1.0
CD2 A:LEU679 4.8 36.3 1.0
C11 A:1IF1000 4.8 31.5 1.0
CB A:ASP778 4.9 32.3 1.0
CD1 A:LEU751 5.0 32.7 1.0
CG2 A:ILE684 5.0 29.1 1.0

Fluorine binding site 2 out of 3 in 5sau

Go back to Fluorine Binding Sites List in 5sau
Fluorine binding site 2 out of 3 in the DDR1, 3-[2-(6-Aminopyridin-3-Yl)Ethynyl]-N-[3-(Trifluoromethyl) Phenyl]Benzamide, 1.800A, P212121, Rfree=23.1%


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of DDR1, 3-[2-(6-Aminopyridin-3-Yl)Ethynyl]-N-[3-(Trifluoromethyl) Phenyl]Benzamide, 1.800A, P212121, Rfree=23.1% within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:35.0
occ:1.00
 F19 A:1IF1000 0.0 35.0 1.0
C17 A:1IF1000 1.4 33.6 1.0
F18 A:1IF1000 2.1 34.7 1.0
F20 A:1IF1000 2.1 35.2 1.0
C15 A:1IF1000 2.4 28.0 1.0
C16 A:1IF1000 3.1 30.7 1.0
O A:ALA777 3.2 26.9 1.0
C A:ALA777 3.2 25.8 1.0
NE2 A:HIS758 3.2 30.1 1.0
C14 A:1IF1000 3.3 32.8 1.0
CD2 A:HIS758 3.4 28.6 1.0
CB A:ASP778 3.6 32.3 1.0
CA A:ALA777 3.7 28.4 1.0
N A:ASP778 3.7 28.1 1.0
N A:ALA777 4.1 26.1 1.0
O A:HOH1132 4.1 33.2 1.0
CA A:ASP778 4.2 29.9 1.0
O A:ILE776 4.2 29.2 1.0
CG2 A:ILE776 4.3 31.6 1.0
C A:ILE776 4.4 29.7 1.0
C11 A:1IF1000 4.4 31.5 1.0
CE1 A:HIS758 4.4 28.6 1.0
C13 A:1IF1000 4.5 34.4 1.0
CG A:HIS758 4.6 26.2 1.0
CG A:ASP778 4.7 33.7 1.0
OD2 A:ASP778 4.9 33.6 1.0
O9 A:1IF1000 4.9 31.1 1.0
C12 A:1IF1000 5.0 34.8 1.0

Fluorine binding site 3 out of 3 in 5sau

Go back to Fluorine Binding Sites List in 5sau
Fluorine binding site 3 out of 3 in the DDR1, 3-[2-(6-Aminopyridin-3-Yl)Ethynyl]-N-[3-(Trifluoromethyl) Phenyl]Benzamide, 1.800A, P212121, Rfree=23.1%


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of DDR1, 3-[2-(6-Aminopyridin-3-Yl)Ethynyl]-N-[3-(Trifluoromethyl) Phenyl]Benzamide, 1.800A, P212121, Rfree=23.1% within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:35.2
occ:1.00
 F20 A:1IF1000 0.0 35.2 1.0
C17 A:1IF1000 1.3 33.6 1.0
F18 A:1IF1000 2.1 34.7 1.0
F19 A:1IF1000 2.1 35.0 1.0
C15 A:1IF1000 2.4 28.0 1.0
C16 A:1IF1000 2.8 30.7 1.0
CD1 A:LEU679 3.2 40.4 1.0
CG2 A:ILE685 3.5 32.1 1.0
C14 A:1IF1000 3.6 32.8 1.0
CG2 A:ILE684 3.8 29.1 1.0
O A:ILE776 3.9 29.2 1.0
C11 A:1IF1000 4.2 31.5 1.0
CA A:ALA777 4.3 28.4 1.0
C A:ALA777 4.5 25.8 1.0
C A:ILE776 4.6 29.7 1.0
CG A:LEU679 4.7 37.5 1.0
C13 A:1IF1000 4.7 34.4 1.0
N A:ALA777 4.8 26.1 1.0
O9 A:1IF1000 4.8 31.1 1.0
N A:ASP778 4.8 28.1 1.0
O A:ALA777 4.9 26.9 1.0
N A:ILE685 4.9 30.2 1.0
CB A:ILE685 4.9 33.7 1.0
C12 A:1IF1000 5.0 34.8 1.0

Reference:

H.Richter, M.Prunotto, B.Kuhn, M.G.Rudolph. Crystal Structure of A DDR1 Complex To Be Published.
Page generated: Thu Aug 1 14:09:44 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy