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

All present enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 8:
2.7.10.1;

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 8, PDB code: 8boh 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)	38.30 / 1.42
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	32.7, 106.58, 40.39, 90, 108.52, 90
R / Rfree (%)	15.8 / 17.4

The binding sites of Fluorine atom in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 8 (pdb code 8boh). 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 8, PDB code: 8boh:
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 8


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 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:28.5 occ:1.00 F A:R0T1001 0.0 28.5 1.0 C18 A:R0T1001 1.3 22.9 1.0 F2 A:R0T1001 2.1 25.5 1.0 F1 A:R0T1001 2.1 22.1 1.0 C17 A:R0T1001 2.3 14.9 1.0 H14 A:R0T1001 2.6 16.0 1.0 C19 A:R0T1001 2.8 13.3 1.0 HG23 A:ILE675 2.9 16.3 1.0 HG22 A:ILE676 3.2 19.1 1.0 HA A:SER756 3.4 15.1 1.0 C16 A:R0T1001 3.5 18.6 1.0 CG2 A:ILE675 3.6 13.6 1.0 O A:VAL755 3.6 12.3 1.0 HG21 A:ILE675 3.7 16.3 1.0 HD2 A:PHE670 3.7 25.7 1.0 HG22 A:ILE675 3.7 16.3 1.0 HE2 A:PHE670 3.8 27.3 1.0 H13 A:R0T1001 3.8 22.4 1.0 HD21 A:LEU730 3.9 20.9 1.0 HD12 A:ILE675 4.0 20.1 1.0 HG12 A:VAL755 4.0 16.5 1.0 CG2 A:ILE676 4.0 15.9 1.0 HD11 A:LEU730 4.2 17.6 1.0 C9 A:R0T1001 4.2 15.6 1.0 HG21 A:ILE676 4.2 19.1 1.0 CA A:SER756 4.2 12.6 1.0 HG23 A:ILE676 4.2 19.1 1.0 HG2 A:MET667 4.3 26.9 1.0 C A:VAL755 4.3 11.2 1.0 CD2 A:PHE670 4.3 21.4 1.0 H A:ILE676 4.3 13.8 1.0 CE2 A:PHE670 4.4 22.8 1.0 N A:SER756 4.5 12.3 1.0 C A:SER756 4.6 13.4 1.0 C11 A:R0T1001 4.7 19.9 1.0 HE3 A:MET667 4.7 20.6 1.0 O A:R0T1001 4.8 15.6 1.0 CD2 A:LEU730 4.8 17.4 1.0 HB A:VAL755 4.8 14.2 1.0 HA A:ILE675 4.8 14.7 1.0 HD22 A:LEU730 4.9 20.9 1.0 N A:ILE676 4.9 11.5 1.0 CD1 A:ILE675 4.9 16.7 1.0 H A:ASP757 4.9 15.9 1.0 CB A:ILE675 4.9 11.2 1.0 C10 A:R0T1001 4.9 23.4 1.0 CG1 A:VAL755 4.9 13.7 1.0 N A:ASP757 5.0 13.2 1.0 CD1 A:LEU730 5.0 14.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 8


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 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:22.1 occ:1.00 F1 A:R0T1001 0.0 22.1 1.0 C18 A:R0T1001 1.3 22.9 1.0 F2 A:R0T1001 2.1 25.5 1.0 F A:R0T1001 2.1 28.5 1.0 C17 A:R0T1001 2.4 14.9 1.0 H13 A:R0T1001 2.4 22.4 1.0 C16 A:R0T1001 2.7 18.6 1.0 HE2 A:PHE670 3.0 27.3 1.0 HE2 A:TYR735 3.2 16.9 1.0 HD21 A:LEU730 3.2 20.9 1.0 HD11 A:LEU730 3.3 17.6 1.0 HD22 A:LEU730 3.5 20.9 1.0 HD13 A:LEU730 3.5 17.6 1.0 CE2 A:TYR735 3.5 14.0 1.0 C19 A:R0T1001 3.6 13.3 1.0 CE2 A:PHE670 3.7 22.8 1.0 CD2 A:LEU730 3.8 17.4 1.0 CD1 A:LEU730 3.9 14.7 1.0 HD2 A:HIS737 3.9 15.7 1.0 H14 A:R0T1001 4.0 16.0 1.0 HD2 A:TYR735 4.0 16.1 1.0 CD2 A:TYR735 4.0 13.4 1.0 HD2 A:PHE670 4.1 25.7 1.0 C11 A:R0T1001 4.1 19.9 1.0 HG12 A:VAL755 4.1 16.5 1.0 HH A:TYR735 4.2 22.1 1.0 CZ A:TYR735 4.2 14.7 1.0 CD2 A:PHE670 4.3 21.4 1.0 HG23 A:ILE675 4.3 16.3 1.0 CD2 A:HIS737 4.4 13.1 1.0 HD12 A:ILE675 4.5 20.1 1.0 CG A:LEU730 4.5 12.8 1.0 OH A:TYR735 4.5 18.4 1.0 HB2 A:ASP757 4.6 19.7 1.0 HD23 A:LEU730 4.6 20.9 1.0 O A:HOH1107 4.6 16.5 1.0 CZ A:PHE670 4.6 19.9 1.0 HG21 A:ILE675 4.7 16.3 1.0 HZ A:PHE670 4.7 23.9 1.0 HD12 A:LEU730 4.7 17.6 1.0 HE2 A:HIS737 4.8 18.7 1.0 C9 A:R0T1001 4.8 15.6 1.0 HA A:SER756 4.8 15.1 1.0 H12 A:R0T1001 4.9 24.6 1.0 NE2 A:HIS737 4.9 15.6 1.0 CG2 A:ILE675 4.9 13.6 1.0 CG A:TYR735 5.0 14.2 1.0 C10 A:R0T1001 5.0 23.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 8


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 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:25.5 occ:1.00 F2 A:R0T1001 0.0 25.5 1.0 C18 A:R0T1001 1.3 22.9 1.0 F1 A:R0T1001 2.1 22.1 1.0 F A:R0T1001 2.1 28.5 1.0 C17 A:R0T1001 2.3 14.9 1.0 HG12 A:VAL755 2.8 16.5 1.0 HA A:SER756 3.0 15.1 1.0 H14 A:R0T1001 3.0 16.0 1.0 C19 A:R0T1001 3.0 13.3 1.0 HE2 A:HIS737 3.2 18.7 1.0 C A:SER756 3.2 13.4 1.0 HD2 A:HIS737 3.3 15.7 1.0 HB2 A:ASP757 3.3 19.7 1.0 O A:SER756 3.3 13.2 1.0 C16 A:R0T1001 3.3 18.6 1.0 CA A:SER756 3.4 12.6 1.0 H13 A:R0T1001 3.5 22.4 1.0 NE2 A:HIS737 3.6 15.6 1.0 N A:SER756 3.7 12.3 1.0 CD2 A:HIS737 3.7 13.1 1.0 N A:ASP757 3.8 13.2 1.0 HD11 A:LEU730 3.8 17.6 1.0 CG1 A:VAL755 3.8 13.7 1.0 O A:VAL755 3.9 12.3 1.0 C A:VAL755 3.9 11.2 1.0 H A:SER756 4.0 14.7 1.0 CB A:ASP757 4.0 16.4 1.0 H A:ASP757 4.1 15.9 1.0 HB3 A:ASP757 4.1 19.7 1.0 HG11 A:VAL755 4.2 16.5 1.0 HG13 A:VAL755 4.2 16.5 1.0 HE2 A:TYR735 4.3 16.9 1.0 C9 A:R0T1001 4.3 15.6 1.0 HD13 A:LEU730 4.4 17.6 1.0 HG23 A:ILE675 4.4 16.3 1.0 C11 A:R0T1001 4.5 19.9 1.0 CA A:ASP757 4.5 16.1 1.0 HG22 A:ILE676 4.5 19.1 1.0 CD1 A:LEU730 4.5 14.7 1.0 HB A:VAL755 4.6 14.2 1.0 HD21 A:LEU730 4.6 20.9 1.0 O A:HOH1107 4.6 16.5 1.0 CB A:VAL755 4.7 11.8 1.0 HD12 A:ILE675 4.7 20.1 1.0 CE1 A:HIS737 4.8 14.9 1.0 O A:R0T1001 4.8 15.6 1.0 HA A:ASP757 4.9 19.4 1.0 CG A:HIS737 4.9 13.6 1.0 C10 A:R0T1001 4.9 23.4 1.0 CA A:VAL755 4.9 11.2 1.0 CB A:SER756 4.9 12.8 1.0 CE2 A:TYR735 4.9 14.0 1.0 HE2 A:PHE670 4.9 27.3 1.0 HH A:TYR735 4.9 22.1 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