Fluorine in PDB 8boi: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 9

All present enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 9:
2.7.10.1;

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 9, PDB code: 8boi was solved by V.Linhard, K.Witt, S.Gande, J.Wollenhaupt, F.Lennartz, M.S.Weiss, H.Schwalbe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.41 / 1.63
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	32.75, 107.45, 40.53, 90, 108.61, 90
R / Rfree (%)	17.9 / 21.1

The binding sites of Fluorine atom in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 9 (pdb code 8boi). 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 Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 9, PDB code: 8boi:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 9


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 Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:18.6 occ:1.00 F A:R0O1001 0.0 18.6 1.0 C20 A:R0O1001 1.3 17.6 1.0 F1 A:R0O1001 2.1 19.4 1.0 F2 A:R0O1001 2.1 17.1 1.0 C19 A:R0O1001 2.4 16.4 1.0 H9 A:R0O1001 2.5 22.2 1.0 HG12 A:VAL755 2.7 15.8 1.0 C12 A:R0O1001 3.1 16.6 1.0 C13 A:R0O1001 3.2 18.4 1.0 HD2 A:HIS737 3.2 18.7 1.0 HB2 A:ASP757 3.3 16.7 1.0 C21 A:R0O1001 3.3 13.5 1.0 HE2 A:HIS737 3.4 18.9 1.0 H22 A:R0O1001 3.5 16.2 1.0 CD2 A:HIS737 3.6 15.6 1.0 HA A:SER756 3.6 15.4 1.0 NE2 A:HIS737 3.6 15.8 1.0 CG1 A:VAL755 3.7 13.2 1.0 HD22 A:LEU730 3.7 25.7 1.0 C A:SER756 3.7 13.3 1.0 O A:SER756 3.7 12.6 1.0 H12 A:R0O1001 3.8 15.9 1.0 H10 A:R0O1001 3.8 22.2 1.0 H11 A:R0O1001 3.9 15.9 1.0 HG11 A:VAL755 3.9 15.8 1.0 HD21 A:LEU730 4.0 25.7 1.0 CA A:SER756 4.0 12.8 1.0 HG13 A:VAL755 4.0 15.8 1.0 N A:SER756 4.1 15.5 1.0 N A:ASP757 4.2 13.0 1.0 CB A:ASP757 4.2 13.9 1.0 C14 A:R0O1001 4.2 13.3 1.0 C A:VAL755 4.3 11.9 1.0 O A:VAL755 4.3 11.6 1.0 CD2 A:LEU730 4.3 21.4 1.0 C11 A:R0O1001 4.3 18.1 1.0 HB3 A:ASP757 4.3 16.7 1.0 N4 A:R0O1001 4.3 15.0 1.0 HD13 A:LEU730 4.4 27.1 1.0 H A:SER756 4.4 18.6 1.0 HD11 A:LEU730 4.5 27.1 1.0 H A:ASP757 4.5 15.6 1.0 C9 A:R0O1001 4.5 14.8 1.0 HD12 A:ILE675 4.5 23.9 1.0 HB A:VAL755 4.6 16.8 1.0 HG23 A:ILE675 4.6 19.1 1.0 CG A:HIS737 4.7 14.4 1.0 CB A:VAL755 4.7 14.0 1.0 CE1 A:HIS737 4.7 15.4 1.0 CA A:ASP757 4.8 15.1 1.0 CD1 A:LEU730 4.8 22.6 1.0 HE2 A:PHE670 4.8 36.3 1.0 H20 A:R0O1001 4.9 19.4 1.0 C10 A:R0O1001 4.9 15.5 1.0 HD23 A:LEU730 5.0 25.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 9


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 Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:19.4 occ:1.00 F1 A:R0O1001 0.0 19.4 1.0 C20 A:R0O1001 1.3 17.6 1.0 F A:R0O1001 2.1 18.6 1.0 F2 A:R0O1001 2.2 17.1 1.0 H22 A:R0O1001 2.4 16.2 1.0 C19 A:R0O1001 2.4 16.4 1.0 HA A:SER756 2.7 15.4 1.0 C21 A:R0O1001 2.7 13.5 1.0 HG23 A:ILE675 3.0 19.1 1.0 O A:VAL755 3.0 11.6 1.0 HG22 A:ILE676 3.1 24.0 1.0 HG12 A:VAL755 3.4 15.8 1.0 CA A:SER756 3.5 12.8 1.0 C A:VAL755 3.6 11.9 1.0 C12 A:R0O1001 3.7 16.6 1.0 N A:SER756 3.8 15.5 1.0 CG2 A:ILE675 3.8 15.9 1.0 H9 A:R0O1001 3.8 22.2 1.0 C A:SER756 3.9 13.3 1.0 HD12 A:ILE675 3.9 23.9 1.0 HG21 A:ILE676 3.9 24.0 1.0 CG2 A:ILE676 3.9 20.0 1.0 HG21 A:ILE675 4.0 19.1 1.0 H A:ILE676 4.0 18.9 1.0 HG22 A:ILE675 4.1 19.1 1.0 C9 A:R0O1001 4.1 14.8 1.0 O A:R0O1001 4.2 18.2 1.0 H A:ASP757 4.3 15.6 1.0 C13 A:R0O1001 4.3 18.4 1.0 CG1 A:VAL755 4.3 13.2 1.0 HB A:VAL755 4.3 16.8 1.0 N A:ASP757 4.3 13.0 1.0 HG23 A:ILE676 4.4 24.0 1.0 H A:SER756 4.4 18.6 1.0 O A:SER756 4.4 12.6 1.0 HD2 A:PHE670 4.5 26.6 1.0 HE2 A:PHE670 4.5 36.3 1.0 H10 A:R0O1001 4.5 22.2 1.0 HB2 A:ASP757 4.6 16.7 1.0 HA A:ILE675 4.6 16.1 1.0 CB A:VAL755 4.7 14.0 1.0 N A:ILE676 4.7 15.8 1.0 CA A:VAL755 4.7 10.8 1.0 CB A:SER756 4.7 16.4 1.0 CD1 A:ILE675 4.7 19.9 1.0 HD13 A:ILE675 4.8 23.9 1.0 C11 A:R0O1001 4.8 18.1 1.0 HG13 A:VAL755 4.8 15.8 1.0 HG11 A:VAL755 4.8 15.8 1.0 HB3 A:SER756 4.8 19.6 1.0 HD13 A:LEU730 4.9 27.1 1.0 HE2 A:HIS737 4.9 18.9 1.0 C10 A:R0O1001 4.9 15.5 1.0 HG2 A:MET667 4.9 24.1 1.0 HB A:ILE676 5.0 19.6 1.0 CD2 A:PHE670 5.0 22.2 1.0 CE2 A:PHE670 5.0 30.2 1.0 N3 A:R0O1001 5.0 14.8 1.0 HD22 A:LEU730 5.0 25.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 9


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 Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:17.1 occ:1.00 F2 A:R0O1001 0.0 17.1 1.0 C20 A:R0O1001 1.3 17.6 1.0 F A:R0O1001 2.1 18.6 1.0 F1 A:R0O1001 2.2 19.4 1.0 H9 A:R0O1001 2.3 22.2 1.0 C19 A:R0O1001 2.4 16.4 1.0 H10 A:R0O1001 2.7 22.2 1.0 C13 A:R0O1001 2.9 18.4 1.0 HE2 A:PHE670 2.9 36.3 1.0 C12 A:R0O1001 3.0 16.6 1.0 HD13 A:LEU730 3.0 27.1 1.0 HD11 A:LEU730 3.3 27.1 1.0 CE2 A:PHE670 3.4 30.2 1.0 C21 A:R0O1001 3.5 13.5 1.0 CD1 A:LEU730 3.6 22.6 1.0 HG23 A:ILE675 3.6 19.1 1.0 HD12 A:ILE675 3.6 23.9 1.0 HD2 A:PHE670 3.7 26.6 1.0 HD22 A:LEU730 3.7 25.7 1.0 HG21 A:ILE675 3.8 19.1 1.0 H22 A:R0O1001 3.8 16.2 1.0 CD2 A:PHE670 3.8 22.2 1.0 HG12 A:VAL755 4.0 15.8 1.0 HD21 A:LEU730 4.0 25.7 1.0 CG2 A:ILE675 4.1 15.9 1.0 CZ A:PHE670 4.2 25.6 1.0 CD2 A:LEU730 4.2 21.4 1.0 HD12 A:LEU730 4.3 27.1 1.0 N4 A:R0O1001 4.3 15.0 1.0 C11 A:R0O1001 4.3 18.1 1.0 HZ A:PHE670 4.4 30.8 1.0 CG A:LEU730 4.5 18.1 1.0 HG22 A:ILE675 4.6 19.1 1.0 CD1 A:ILE675 4.6 19.9 1.0 H12 A:R0O1001 4.6 15.9 1.0 H20 A:R0O1001 4.7 19.4 1.0 HA A:SER756 4.7 15.4 1.0 C9 A:R0O1001 4.7 14.8 1.0 H11 A:R0O1001 4.8 15.9 1.0 HD2 A:HIS737 4.8 18.7 1.0 O A:VAL755 4.8 11.6 1.0 C14 A:R0O1001 4.9 13.3 1.0 HG22 A:ILE676 4.9 24.0 1.0 C18 A:R0O1001 4.9 16.1 1.0 H21 A:R0O1001 4.9 19.4 1.0 CG1 A:VAL755 4.9 13.2 1.0 HB2 A:LEU730 4.9 13.5 1.0 CG A:PHE670 4.9 21.9 1.0 HD11 A:ILE675 5.0 23.9 1.0 HD13 A:ILE675 5.0 23.9 1.0

A.Troster, M.Diprima, N.Jores, D.Kudlinzki, S.Sreeramulu, S.L.Gande, V.Linhard, D.Ludig, A.Schug, K.Saxena, M.Reinecke, S.Heinzlmeir, M.S.Leisegang, J.Wollenhaupt, F.Lennartz, M.S.Weiss, B.Kuster, G.Tosato, H.Schwalbe. Optimization of the Lead Compound Nvp-BHG712 As Colorectal Cancer Inhibitor Chemistry 2023.
ISSN: ISSN 0947-6539
DOI: 10.1002/CHEM.202203967