Fluorine in PDB 5fdp: Structure of DDR1 Receptor Tyrosine Kinase in Complex with D2099 Inhibitor at 2.25 Angstroms Resolution.

All present enzymatic activity of Structure of DDR1 Receptor Tyrosine Kinase in Complex with D2099 Inhibitor at 2.25 Angstroms Resolution.:
2.7.10.1;

The structure of Structure of DDR1 Receptor Tyrosine Kinase in Complex with D2099 Inhibitor at 2.25 Angstroms Resolution., PDB code: 5fdp was solved by S.G.Bartual, D.M.Pinkas, Z.Wang, K.Ding, P.Mahajan, K.Kupinska, S.Mukhopadhyay, C.Strain-Damerell, O.Borkowska, R.Talon, J.Kopec, E.Williams, C.Tallant, A.Chaikuad, F.Sorell, J.Newman, N.Burgess-Brown, C.H.Arrowsmith, F.Von Delft, A.M.Edwards, C.Bountra, A.Bullock, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.75 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.300, 63.150, 107.670, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 26.9

The binding sites of Fluorine atom in the Structure of DDR1 Receptor Tyrosine Kinase in Complex with D2099 Inhibitor at 2.25 Angstroms Resolution. (pdb code 5fdp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of DDR1 Receptor Tyrosine Kinase in Complex with D2099 Inhibitor at 2.25 Angstroms Resolution., PDB code: 5fdp:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of DDR1 Receptor Tyrosine Kinase in Complex with D2099 Inhibitor at 2.25 Angstroms Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of DDR1 Receptor Tyrosine Kinase in Complex with D2099 Inhibitor at 2.25 Angstroms Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:21.8 occ:1.00 F01 A:5WR1001 0.0 21.8 1.0 CAY A:5WR1001 1.3 16.6 1.0 F02 A:5WR1001 2.1 15.6 1.0 F03 A:5WR1001 2.2 18.1 1.0 CAU A:5WR1001 2.4 15.7 1.0 CAV A:5WR1001 2.8 16.5 1.0 CE2 A:PHE762 3.2 24.6 1.0 CD1 A:LEU679 3.5 18.9 1.0 CZ A:PHE762 3.5 22.9 1.0 CAT A:5WR1001 3.7 12.5 1.0 O A:HOH1107 3.7 7.3 1.0 CAW A:5WR1001 4.2 19.6 1.0 CD2 A:PHE762 4.3 21.7 1.0 CD2 A:HIS764 4.3 14.8 1.0 NE2 A:HIS764 4.6 14.9 1.0 CD1 A:LEU757 4.6 8.1 1.0 CE1 A:PHE762 4.7 24.0 1.0 CB A:ASP784 4.8 15.6 1.0 CAS A:5WR1001 4.8 14.6 1.0 CD2 A:LEU757 4.9 10.0 1.0 CG A:LEU679 5.0 20.1 1.0

Fluorine binding site 2 out of 3 in the Structure of DDR1 Receptor Tyrosine Kinase in Complex with D2099 Inhibitor at 2.25 Angstroms Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of DDR1 Receptor Tyrosine Kinase in Complex with D2099 Inhibitor at 2.25 Angstroms Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:15.6 occ:1.00 F02 A:5WR1001 0.0 15.6 1.0 CAY A:5WR1001 1.3 16.6 1.0 F03 A:5WR1001 2.1 18.1 1.0 F01 A:5WR1001 2.1 21.8 1.0 CAU A:5WR1001 2.4 15.7 1.0 CAT A:5WR1001 3.1 12.5 1.0 C A:ALA783 3.2 13.1 1.0 O A:ALA783 3.3 11.9 1.0 NE2 A:HIS764 3.4 14.9 1.0 CAV A:5WR1001 3.4 16.5 1.0 CB A:ASP784 3.5 15.6 1.0 N A:ASP784 3.6 11.7 1.0 CD2 A:HIS764 3.7 14.8 1.0 CA A:ALA783 3.8 7.2 1.0 CA A:ASP784 4.1 13.1 1.0 N A:ALA783 4.3 8.6 1.0 O A:ILE782 4.3 13.4 1.0 O A:HOH1107 4.4 7.3 1.0 CAS A:5WR1001 4.4 14.6 1.0 CE1 A:HIS764 4.4 14.7 1.0 C A:ILE782 4.5 14.2 1.0 CG2 A:ILE782 4.6 17.2 1.0 CAW A:5WR1001 4.6 19.6 1.0 CG A:ASP784 4.7 29.1 1.0 OBH A:5WR1001 4.7 12.7 1.0 CG A:HIS764 4.8 14.2 1.0 OD2 A:ASP784 4.8 28.3 1.0 CG2 A:ILE685 4.9 11.8 1.0

Fluorine binding site 3 out of 3 in the Structure of DDR1 Receptor Tyrosine Kinase in Complex with D2099 Inhibitor at 2.25 Angstroms Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of DDR1 Receptor Tyrosine Kinase in Complex with D2099 Inhibitor at 2.25 Angstroms Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:18.1 occ:1.00 F03 A:5WR1001 0.0 18.1 1.0 CAY A:5WR1001 1.3 16.6 1.0 F02 A:5WR1001 2.1 15.6 1.0 F01 A:5WR1001 2.2 21.8 1.0 CAU A:5WR1001 2.4 15.7 1.0 CAT A:5WR1001 2.9 12.5 1.0 CD1 A:LEU679 3.3 18.9 1.0 CAV A:5WR1001 3.7 16.5 1.0 CG2 A:ILE685 3.7 11.8 1.0 CG2 A:ILE684 3.9 12.1 1.0 O A:ILE782 4.2 13.4 1.0 CAS A:5WR1001 4.3 14.6 1.0 CA A:ALA783 4.6 7.2 1.0 CG A:LEU679 4.7 20.1 1.0 C A:ALA783 4.7 13.1 1.0 OBH A:5WR1001 4.7 12.7 1.0 CAW A:5WR1001 4.8 19.6 1.0 C A:ILE782 4.9 14.2 1.0 N A:ASP784 5.0 11.7 1.0 O A:ILE685 5.0 14.4 1.0

Z.Wang, H.Bian, S.G.Bartual, W.Du, J.Luo, H.Zhao, S.Zhang, C.Mo, Y.Zhou, Y.Xu, Z.Tu, X.Ren, X.Lu, R.A.Brekken, L.Yao, A.N.Bullock, J.Su, K.Ding. Structure-Based Design of Tetrahydroisoquinoline-7-Carboxamides As Selective Discoidin Domain Receptor 1 (DDR1) Inhibitors. J.Med.Chem. V. 59 5911 2016.
ISSN: ISSN 0022-2623
PubMed: 27219676
DOI: 10.1021/ACS.JMEDCHEM.6B00140