Fluorine in PDB 7nzn: Structure of Ret Kinase Domain Bound to Inhibitor Jb-48

All present enzymatic activity of Structure of Ret Kinase Domain Bound to Inhibitor Jb-48:
2.7.10.1;

The structure of Structure of Ret Kinase Domain Bound to Inhibitor Jb-48, PDB code: 7nzn was solved by D.C.Briggs, N.Q.Mcdonald, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.92 / 2.39
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.91, 71.09, 80.18, 90, 101.58, 90
R / Rfree (%)	21.3 / 25.4

The binding sites of Fluorine atom in the Structure of Ret Kinase Domain Bound to Inhibitor Jb-48 (pdb code 7nzn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of Ret Kinase Domain Bound to Inhibitor Jb-48, PDB code: 7nzn:

Fluorine binding site 1 out of 1 in the Structure of Ret Kinase Domain Bound to Inhibitor Jb-48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Ret Kinase Domain Bound to Inhibitor Jb-48 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:107.3 occ:1.00 F23 A:VJH1101 0.0 107.3 1.0 C22 A:VJH1101 1.4 91.2 1.0 HH21 A:ARG878 2.3 100.9 1.0 C24 A:VJH1101 2.4 79.4 1.0 C21 A:VJH1101 2.4 86.5 1.0 H241 A:VJH1101 2.6 95.3 1.0 H211 A:VJH1101 2.6 103.8 1.0 HE A:ARG878 2.9 118.1 1.0 NH2 A:ARG878 3.0 84.0 1.0 OD2 A:ASP874 3.0 78.7 1.0 HD22 A:ASN879 3.1 59.8 1.0 HB2 A:GLU734 3.3 100.4 1.0 NE A:ARG878 3.5 98.3 1.0 HH22 A:ARG878 3.6 100.9 1.0 HG3 A:GLU734 3.6 105.3 1.0 C18 A:VJH1101 3.6 75.7 1.0 C20 A:VJH1101 3.6 79.0 1.0 CZ A:ARG878 3.7 92.4 1.0 ND2 A:ASN879 4.0 49.8 1.0 CG A:ASP874 4.1 81.1 1.0 C19 A:VJH1101 4.1 77.2 1.0 CB A:GLU734 4.2 83.6 1.0 CG A:GLU734 4.3 87.8 1.0 OD1 A:ASP874 4.4 67.2 1.0 OD1 A:ASN879 4.4 56.5 1.0 H201 A:VJH1101 4.5 94.9 1.0 HG2 A:GLU734 4.5 105.3 1.0 HD21 A:ASN879 4.5 59.8 1.0 HA A:GLU734 4.6 104.3 1.0 HG3 A:ARG878 4.6 73.6 1.0 CG A:ASN879 4.7 57.2 1.0 O A:HOH1236 4.7 60.6 1.0 CD A:ARG878 4.8 69.6 1.0 HD3 A:PRO914 4.8 49.1 1.0 N17 A:VJH1101 4.8 75.1 1.0 HB3 A:GLU734 4.8 100.4 1.0 HD12 A:LEU895 4.9 58.5 1.0 CA A:GLU734 4.9 86.9 1.0 NH1 A:ARG878 4.9 76.5 1.0 HD2 A:ARG878 5.0 83.6 1.0

L.Zhang, M.Moccia, D.C.Briggs, J.B.Bharate, N.R.Lakkaniga, P.Knowles, W.Yan, P.Tran, A.Kharbanda, X.Wang, Y.K.Leung, B.Frett, M.Santoro, N.Q.Mcdonald, F.Carlomagno, H.Y.Li. Discovery of N-Trisubstituted Pyrimidine Derivatives As Type I Ret and Ret Gatekeeper Mutant Inhibitors with A Novel Kinase Binding Pose. J.Med.Chem. V. 65 1536 2022.
ISSN: ISSN 0022-2623
PubMed: 35081714
DOI: 10.1021/ACS.JMEDCHEM.1C01280