Fluorine in PDB 5ftq: Crystal Structure of the Alk Kinase Domain in Complex with Cmpd 17

All present enzymatic activity of Crystal Structure of the Alk Kinase Domain in Complex with Cmpd 17:
2.7.10.1;

The structure of Crystal Structure of the Alk Kinase Domain in Complex with Cmpd 17, PDB code: 5ftq was solved by R.Bossi, G.Canevari, M.Fasolini, M.Menichincheri, E.Ardini, P.Magnaghi, N.Avanzi, P.Banfi, L.Buffa, L.Ceriani, M.Colombo, L.Corti, D.Donati, E.Felder, C.Fiorelli, F.Fiorentini, A.Galvani, A.Isacchi, A.Lombardi Borgia, C.Marchionni, M.Nesi, C.Orrenius, A.Panzeri, E.Perrone, E.Pesenti, L.Rusconi, M.B.Saccardo, E.Vanotti, P.Orsini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.96 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.254, 58.312, 104.882, 90.00, 90.00, 90.00
R / Rfree (%)	17.301 / 21.995

The binding sites of Fluorine atom in the Crystal Structure of the Alk Kinase Domain in Complex with Cmpd 17 (pdb code 5ftq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Alk Kinase Domain in Complex with Cmpd 17, PDB code: 5ftq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Alk Kinase Domain in Complex with Cmpd 17


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 Alk Kinase Domain in Complex with Cmpd 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2402 b:20.7 occ:1.00 F40 A:U4W2402 0.0 20.7 1.0 C35 A:U4W2402 1.4 18.9 1.0 C36 A:U4W2402 2.4 17.0 1.0 C34 A:U4W2402 2.4 17.0 1.0 O A:HOH2231 3.1 40.7 1.0 CB A:ASP1203 3.4 16.9 1.0 C1 A:U4W2402 3.6 23.1 1.0 C37 A:U4W2402 3.6 17.2 1.0 CE2 A:PHE1127 3.6 24.1 1.0 C33 A:U4W2402 3.7 16.3 1.0 C3 A:U4W2402 3.7 23.0 1.0 CD2 A:PHE1127 3.8 24.3 1.0 C2 A:U4W2402 4.0 23.2 1.0 CG A:ASP1203 4.1 21.5 1.0 C38 A:U4W2402 4.2 16.2 1.0 O A:ARG1253 4.2 15.0 1.0 OD1 A:ASP1203 4.4 21.4 1.0 O A:HOH2232 4.4 51.2 1.0 C5 A:U4W2402 4.4 20.9 1.0 CZ A:PHE1127 4.5 22.9 1.0 CA A:ASP1203 4.5 15.8 1.0 CD2 A:LEU1256 4.6 15.3 1.0 C6 A:U4W2402 4.6 21.4 1.0 O42 A:U4W2402 4.7 26.7 1.0 C4 A:U4W2402 4.7 24.3 1.0 CG A:PHE1127 4.7 23.9 1.0 F39 A:U4W2402 4.7 17.3 1.0 N A:ASP1203 4.8 14.0 1.0 OD2 A:ASP1203 4.9 21.9 1.0 C32 A:U4W2402 5.0 15.5 1.0 N7 A:U4W2402 5.0 19.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Alk Kinase Domain in Complex with Cmpd 17


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 Alk Kinase Domain in Complex with Cmpd 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2402 b:17.3 occ:1.00 F39 A:U4W2402 0.0 17.3 1.0 C37 A:U4W2402 1.3 17.2 1.0 C38 A:U4W2402 2.3 16.2 1.0 C36 A:U4W2402 2.4 17.0 1.0 O A:ASN1254 3.1 13.7 1.0 C A:ASN1254 3.1 13.7 1.0 CA A:ASN1254 3.4 13.9 1.0 C A:GLY1269 3.4 13.8 1.0 CA A:GLY1269 3.5 13.0 1.0 N A:ASP1270 3.6 13.7 1.0 C35 A:U4W2402 3.6 18.9 1.0 N A:CYS1255 3.6 12.3 1.0 C33 A:U4W2402 3.6 16.3 1.0 CG A:LEU1256 3.6 11.8 1.0 CB A:ASP1270 3.8 13.7 1.0 O A:GLY1269 3.8 16.3 1.0 O A:ARG1253 3.8 15.0 1.0 N A:GLY1269 3.9 13.5 1.0 C34 A:U4W2402 4.1 17.0 1.0 CD1 A:LEU1256 4.1 13.6 1.0 C A:CYS1255 4.2 12.1 1.0 CD2 A:LEU1256 4.2 15.3 1.0 CA A:CYS1255 4.2 11.7 1.0 CA A:ASP1270 4.2 13.1 1.0 O A:CYS1255 4.3 13.8 1.0 N A:ASN1254 4.4 13.8 1.0 CB A:ASN1254 4.4 14.6 1.0 C A:ARG1253 4.5 14.7 1.0 N A:LEU1256 4.5 10.9 1.0 OD1 A:ASN1254 4.6 15.9 1.0 F40 A:U4W2402 4.7 20.7 1.0 CB A:LEU1256 4.9 12.1 1.0 C32 A:U4W2402 4.9 15.5 1.0

M.Menichincheri, E.Ardini, P.Magnaghi, N.Avanzi, P.Banfi, R.T.Bossi, L.Buffa, G.Canevari, L.Ceriani, M.Colombo, L.Corti, D.Donati, M.Fasolini, E.R.Felder, C.Fiorelli, F.Fiorentini, A.Galvani, A.Isacchi, A.L.Borgia, C.Marchionni, M.Nesi, C.Orrenius, A.Panzeri, E.Pesenti, L.Rusconi, B.M.Saccardo, E.Vanotti, E.Perrone, P.Orsini. Discovery of Entrectinib: A New 3-Aminoindazole As A Potent Anaplastic Lymphoma Kinase (Alk), C-Ros Oncogene 1 Kinase (ROS1), and Pan-Tropomyosin Receptor Kinases (Pan-Trks) Inhibitor. J.Med.Chem. V. 59 3392 2016.
ISSN: ISSN 0022-2623
PubMed: 27003761
DOI: 10.1021/ACS.JMEDCHEM.6B00064