Fluorine in PDB 6i8z: Crystal Structure of PTK2 in Complex with Bi-4464.

All present enzymatic activity of Crystal Structure of PTK2 in Complex with Bi-4464.:
2.7.10.2;

The structure of Crystal Structure of PTK2 in Complex with Bi-4464., PDB code: 6i8z was solved by G.Bader, A.Zoephel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.77 / 1.99
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.050, 77.090, 82.710, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 22.2

The binding sites of Fluorine atom in the Crystal Structure of PTK2 in Complex with Bi-4464. (pdb code 6i8z). 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 PTK2 in Complex with Bi-4464., PDB code: 6i8z:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of PTK2 in Complex with Bi-4464.


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 PTK2 in Complex with Bi-4464. within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:23.3 occ:1.00 F10 A:H82701 0.0 23.3 1.0 C9 A:H82701 1.3 23.1 1.0 F11 A:H82701 2.1 23.0 1.0 F12 A:H82701 2.1 24.4 1.0 C6 A:H82701 2.4 23.3 1.0 H44 A:H82701 2.5 23.4 0.0 HB3 A:MET499 2.6 21.0 0.0 HB2 A:MET499 2.7 21.0 0.0 C7 A:H82701 2.7 23.4 1.0 HB3 A:ALA452 2.9 21.3 0.0 CB A:MET499 3.1 21.0 1.0 O A:GLU500 3.1 24.6 1.0 HG3 A:MET499 3.2 24.0 0.0 HG21 A:VAL484 3.3 23.6 0.0 HG11 A:VAL484 3.4 24.5 0.0 HB A:VAL484 3.5 24.2 0.0 CG A:MET499 3.7 24.0 1.0 C5 A:H82701 3.7 23.1 1.0 CB A:ALA452 3.7 21.4 1.0 HB2 A:ASP564 3.7 20.2 0.0 HE3 A:MET499 3.7 24.1 0.0 HB1 A:ALA452 3.8 21.3 0.0 HE2 A:MET499 3.9 24.1 0.0 HB2 A:ALA452 3.9 21.3 0.0 N8 A:H82701 4.1 23.5 1.0 CG2 A:VAL484 4.1 23.6 1.0 CB A:VAL484 4.1 24.2 1.0 O13 A:H82701 4.2 22.5 1.0 HG23 A:VAL484 4.2 23.6 0.0 CE A:MET499 4.2 24.1 1.0 CG1 A:VAL484 4.2 24.5 1.0 C A:GLU500 4.3 25.8 1.0 HD11 A:LEU553 4.4 22.7 0.0 H A:ASP564 4.4 19.4 0.0 CA A:MET499 4.4 19.7 1.0 N A:GLU500 4.5 23.8 1.0 HG2 A:MET499 4.5 24.0 0.0 C A:MET499 4.5 24.4 1.0 H A:GLU500 4.5 23.8 0.0 HA A:LEU501 4.5 21.1 0.0 HD13 A:LEU553 4.6 22.7 0.0 HD12 A:LEU567 4.7 25.1 0.0 HB3 A:GLU500 4.7 26.3 0.0 HD12 A:LEU553 4.7 22.7 0.0 HG12 A:VAL484 4.7 24.5 0.0 N4 A:H82701 4.8 23.5 1.0 CB A:ASP564 4.8 20.2 1.0 CD1 A:LEU553 4.8 22.7 1.0 SD A:MET499 4.8 27.8 1.0 C3 A:H82701 4.8 23.3 1.0 H A:ALA452 4.9 21.6 0.0 O40 A:H82701 5.0 23.8 1.0 HA A:MET499 5.0 19.8 0.0

Fluorine binding site 2 out of 3 in the Crystal Structure of PTK2 in Complex with Bi-4464.


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 PTK2 in Complex with Bi-4464. within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:23.0 occ:1.00 F11 A:H82701 0.0 23.0 1.0 C9 A:H82701 1.3 23.1 1.0 F10 A:H82701 2.1 23.3 1.0 F12 A:H82701 2.1 24.4 1.0 C6 A:H82701 2.4 23.3 1.0 O13 A:H82701 2.9 22.5 1.0 HD12 A:LEU567 3.0 25.1 0.0 C5 A:H82701 3.0 23.1 1.0 HB1 A:ALA452 3.1 21.3 0.0 HG3 A:MET499 3.1 24.0 0.0 HD11 A:LEU567 3.2 25.1 0.0 HB3 A:ALA452 3.2 21.3 0.0 HB2 A:MET499 3.3 21.0 0.0 HB2 A:ASP564 3.5 20.2 0.0 C7 A:H82701 3.5 23.4 1.0 CD1 A:LEU567 3.6 25.1 1.0 HG11 A:VAL436 3.6 23.6 0.0 CB A:ALA452 3.6 21.4 1.0 HG3 A:LYS454 3.8 22.9 0.0 H44 A:H82701 3.8 23.4 0.0 HD2 A:LYS454 4.0 24.2 0.0 CB A:MET499 4.0 21.0 1.0 CG A:MET499 4.0 24.0 1.0 HD13 A:LEU567 4.0 25.1 0.0 HB3 A:MET499 4.0 21.0 0.0 HB2 A:ALA452 4.0 21.3 0.0 HB3 A:ASP564 4.1 20.2 0.0 HG13 A:VAL436 4.1 23.6 0.0 C15 A:H82701 4.3 23.6 1.0 CB A:ASP564 4.3 20.2 1.0 N4 A:H82701 4.3 23.5 1.0 CG1 A:VAL436 4.3 23.6 1.0 H A:ASP564 4.3 19.4 0.0 O40 A:H82701 4.3 23.8 1.0 HG2 A:MET499 4.4 24.0 0.0 HG2 A:LYS454 4.5 22.9 0.0 CG A:LYS454 4.5 22.9 1.0 HG21 A:VAL484 4.5 23.6 0.0 HE2 A:MET499 4.5 24.1 0.0 HG12 A:VAL436 4.6 23.6 0.0 HD11 A:LEU553 4.6 22.7 0.0 N8 A:H82701 4.6 23.5 1.0 CD A:LYS454 4.7 24.2 1.0 HD11 A:ILE428 4.7 26.5 0.0 HG A:LEU567 4.9 26.2 0.0 CG A:LEU567 4.9 26.2 1.0 C3 A:H82701 4.9 23.3 1.0 O A:GLU500 4.9 24.6 1.0 CA A:ALA452 4.9 20.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of PTK2 in Complex with Bi-4464.


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 PTK2 in Complex with Bi-4464. within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:24.4 occ:1.00 F12 A:H82701 0.0 24.4 1.0 C9 A:H82701 1.3 23.1 1.0 F10 A:H82701 2.1 23.3 1.0 F11 A:H82701 2.1 23.0 1.0 C6 A:H82701 2.4 23.3 1.0 H A:ASP564 2.4 19.4 0.0 HB2 A:ASP564 2.6 20.2 0.0 HG21 A:VAL484 2.7 23.6 0.0 O40 A:H82701 2.9 23.8 1.0 O13 A:H82701 3.0 22.5 1.0 HD11 A:LEU553 3.0 22.7 0.0 HD12 A:LEU567 3.1 25.1 0.0 C5 A:H82701 3.1 23.1 1.0 N A:ASP564 3.3 19.4 1.0 HB3 A:ASP564 3.3 20.2 0.0 CB A:ASP564 3.4 20.2 1.0 HG11 A:VAL484 3.4 24.5 0.0 C7 A:H82701 3.4 23.4 1.0 H44 A:H82701 3.6 23.4 0.0 CG2 A:VAL484 3.8 23.6 1.0 CD1 A:LEU553 3.8 22.7 1.0 HA2 A:GLY563 3.8 19.9 0.0 HD12 A:LEU553 3.8 22.7 0.0 CA A:ASP564 3.9 19.5 1.0 C39 A:H82701 3.9 23.9 1.0 HG3 A:MET499 4.0 24.0 0.0 HD13 A:LEU553 4.0 22.7 0.0 CD1 A:LEU567 4.1 25.1 1.0 HE2 A:MET499 4.1 24.1 0.0 C15 A:H82701 4.2 23.6 1.0 HG23 A:VAL484 4.2 23.6 0.0 HD11 A:LEU567 4.2 25.1 0.0 C A:GLY563 4.3 24.3 1.0 HA A:ASP564 4.3 19.5 0.0 CG1 A:VAL484 4.3 24.5 1.0 HB A:VAL484 4.3 24.2 0.0 N4 A:H82701 4.3 23.5 1.0 HB3 A:MET499 4.4 21.0 0.0 HA3 A:GLY563 4.4 19.9 0.0 CA A:GLY563 4.4 19.9 1.0 CB A:VAL484 4.4 24.2 1.0 C20 A:H82701 4.4 23.8 1.0 HG22 A:VAL484 4.4 23.6 0.0 HB2 A:MET499 4.5 21.0 0.0 HD13 A:LEU567 4.5 25.1 0.0 N8 A:H82701 4.6 23.5 1.0 CG A:ASP564 4.7 25.7 1.0 HB3 A:ALA452 4.7 21.3 0.0 HE3 A:MET499 4.7 24.1 0.0 HG13 A:VAL484 4.7 24.5 0.0 HB2 A:LEU567 4.7 22.9 0.0 CB A:MET499 4.8 21.0 1.0 CE A:MET499 4.9 24.1 1.0 C3 A:H82701 4.9 23.3 1.0 HD2 A:LYS454 4.9 24.2 0.0 CG A:MET499 4.9 24.0 1.0 HB1 A:ALA452 4.9 21.3 0.0

J.Popow, H.Arnhof, G.Bader, H.Berger, A.Ciulli, D.Covini, C.Dank, T.Gmaschitz, P.Greb, J.Karolyi-Ozguer, M.Koegl, D.B.Mcconnell, M.Pearson, M.Rieger, J.Rinnenthal, V.Roessler, A.Schrenk, M.Spina, S.Steurer, N.Trainor, E.Traxler, C.Wieshofer, A.Zoephel, P.Ettmayer. Highly Selective PTK2 Proteolysis Targeting Chimeras to Probe Focal Adhesion Kinase Scaffolding Functions. J.Med.Chem. V. 62 2508 2019.
ISSN: ISSN 0022-2623
PubMed: 30739444
DOI: 10.1021/ACS.JMEDCHEM.8B01826