Fluorine in PDB 4ckr: Crystal Structure of the Human DDR1 Kinase Domain in Complex with DDR1-in-1

All present enzymatic activity of Crystal Structure of the Human DDR1 Kinase Domain in Complex with DDR1-in-1:
2.7.10.1;

The structure of Crystal Structure of the Human DDR1 Kinase Domain in Complex with DDR1-in-1, PDB code: 4ckr was solved by P.Canning, J.M.Elkins, S.Goubin, P.Mahajan, T.Krojer, J.A.Newman, S.Dixon-Clarke, A.Chaikuad, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, A.Bullock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.40 / 2.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	59.308, 59.308, 178.490, 90.00, 90.00, 90.00
R / Rfree (%)	19.817 / 24.702

The binding sites of Fluorine atom in the Crystal Structure of the Human DDR1 Kinase Domain in Complex with DDR1-in-1 (pdb code 4ckr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Human DDR1 Kinase Domain in Complex with DDR1-in-1, PDB code: 4ckr:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the Human DDR1 Kinase Domain in Complex with DDR1-in-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Human DDR1 Kinase Domain in Complex with DDR1-in-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:35.3 occ:1.00 F17 A:DI11000 0.0 35.3 1.0 C16 A:DI11000 1.3 34.1 1.0 F19 A:DI11000 2.0 32.7 1.0 F18 A:DI11000 2.0 34.5 1.0 C15 A:DI11000 2.3 31.1 1.0 C10 A:DI11000 2.9 31.2 1.0 C09 A:DI11000 2.9 32.0 1.0 CD1 A:LEU679 3.2 51.1 1.0 C14 A:DI11000 3.4 32.4 1.0 CD2 A:LEU757 3.5 47.4 1.0 CD1 A:LEU757 3.8 48.5 1.0 CG2 A:ILE684 3.8 41.6 1.0 CG A:LEU757 4.1 46.2 1.0 C11 A:DI11000 4.2 31.9 1.0 N06 A:DI11000 4.3 31.7 1.0 C13 A:DI11000 4.6 33.4 1.0 CG A:LEU679 4.6 52.1 1.0 CD1 A:ILE684 4.7 42.9 1.0 C07 A:DI11000 4.8 31.7 1.0 C12 A:DI11000 4.9 34.5 1.0 CD2 A:HIS764 5.0 38.2 1.0 CD2 A:LEU679 5.0 52.9 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the Human DDR1 Kinase Domain in Complex with DDR1-in-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Human DDR1 Kinase Domain in Complex with DDR1-in-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:34.5 occ:1.00 F18 A:DI11000 0.0 34.5 1.0 C16 A:DI11000 1.3 34.1 1.0 F19 A:DI11000 2.0 32.7 1.0 F17 A:DI11000 2.0 35.3 1.0 C15 A:DI11000 2.3 31.1 1.0 C14 A:DI11000 2.7 32.4 1.0 O A:ILE782 3.3 36.1 1.0 C A:ILE782 3.6 38.4 1.0 C10 A:DI11000 3.6 31.2 1.0 CA A:ALA783 3.7 39.9 1.0 CG2 A:ILE684 3.8 41.6 1.0 N A:ALA783 3.8 37.4 1.0 C A:ALA783 3.9 39.4 1.0 CG2 A:ILE782 3.9 40.0 1.0 C13 A:DI11000 4.0 33.4 1.0 C09 A:DI11000 4.2 32.0 1.0 N A:ASP784 4.3 40.9 1.0 O A:ALA783 4.3 38.4 1.0 CG2 A:ILE685 4.3 42.9 1.0 CB A:ILE782 4.3 39.7 1.0 NE2 A:HIS764 4.5 36.9 1.0 CA A:ILE782 4.6 38.7 1.0 CD2 A:HIS764 4.6 38.2 1.0 O40 A:DI11000 4.7 34.2 1.0 CD1 A:LEU679 4.7 51.1 1.0 C11 A:DI11000 4.7 31.9 1.0 CD1 A:LEU757 4.7 48.5 1.0 C20 A:DI11000 4.8 35.2 1.0 CB A:ASP784 4.9 44.5 1.0 CD1 A:ILE684 4.9 42.9 1.0 C12 A:DI11000 4.9 34.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the Human DDR1 Kinase Domain in Complex with DDR1-in-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Human DDR1 Kinase Domain in Complex with DDR1-in-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:32.7 occ:1.00 F19 A:DI11000 0.0 32.7 1.0 C16 A:DI11000 1.3 34.1 1.0 F17 A:DI11000 2.0 35.3 1.0 F18 A:DI11000 2.0 34.5 1.0 C15 A:DI11000 2.3 31.1 1.0 C10 A:DI11000 3.0 31.2 1.0 C09 A:DI11000 3.0 32.0 1.0 CD2 A:HIS764 3.1 38.2 1.0 C14 A:DI11000 3.3 32.4 1.0 NE2 A:HIS764 3.4 36.9 1.0 CD1 A:LEU757 3.7 48.5 1.0 C07 A:DI11000 3.8 31.7 1.0 N06 A:DI11000 4.0 31.7 1.0 CG2 A:ILE782 4.1 40.0 1.0 CG A:HIS764 4.2 37.7 1.0 CB A:ASP784 4.3 44.5 1.0 C11 A:DI11000 4.3 31.9 1.0 O A:ALA783 4.3 38.4 1.0 C A:ALA783 4.4 39.4 1.0 CE1 A:HIS764 4.4 38.1 1.0 C13 A:DI11000 4.5 33.4 1.0 CD2 A:LEU757 4.6 47.4 1.0 N A:ASP784 4.7 40.9 1.0 CG A:LEU757 4.7 46.2 1.0 ND1 A:HIS764 4.8 36.9 1.0 CA A:ALA783 4.8 39.9 1.0 C05 A:DI11000 4.9 31.4 1.0 C12 A:DI11000 4.9 34.5 1.0 N A:ALA783 4.9 37.4 1.0 CB A:HIS764 5.0 35.5 1.0 C A:ILE782 5.0 38.4 1.0

H.Kim, L.Tan, E.L.Weisberg, F.Liu, P.Canning, H.G.Choi, S.A.Ezell, H.Wu, Z.Zhao, J.Wang, A.Mandinova, J.D.Griffin, A.N.Bullock, Q.Liu, S.W.Lee, N.S.Gray. Discovery of A Potent and Selective DDR1 Receptor Tyrosine Kinase Inhibitor. Acs Chem.Biol. V. 8 2145 2013.
ISSN: ISSN 1554-8929
PubMed: 23899692
DOI: 10.1021/CB400430T