Fluorine in PDB 8bog: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 7

All present enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 7:
2.7.10.1;

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 7, PDB code: 8bog 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)	38.19 / 1.47
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	32.57, 106.22, 40.27, 90, 108.51, 90
R / Rfree (%)	16.6 / 18

The binding sites of Fluorine atom in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 7 (pdb code 8bog). 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 7, PDB code: 8bog:
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 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:25.2 occ:1.00 F A:QUU1001 0.0 25.2 1.0 C12 A:QUU1001 1.3 23.7 1.0 F1 A:QUU1001 2.1 26.4 1.0 F2 A:QUU1001 2.1 23.4 1.0 C11 A:QUU1001 2.4 17.2 1.0 HG23 A:ILE675 2.7 20.7 1.0 H7 A:QUU1001 2.8 21.0 1.0 C10 A:QUU1001 3.0 17.5 1.0 HD2 A:PHE670 3.1 33.3 1.0 HD21 A:LEU730 3.3 25.3 1.0 HG21 A:ILE675 3.3 20.7 1.0 CG2 A:ILE675 3.4 17.3 1.0 C13 A:QUU1001 3.4 18.8 1.0 HE2 A:PHE670 3.5 28.3 1.0 HG22 A:ILE676 3.6 21.2 1.0 HD12 A:ILE675 3.6 20.9 1.0 HD11 A:LEU730 3.6 22.0 1.0 HG22 A:ILE675 3.7 20.7 1.0 H8 A:QUU1001 3.7 22.5 1.0 CD2 A:PHE670 3.7 27.7 1.0 CE2 A:PHE670 3.9 23.6 1.0 O A:VAL755 3.9 16.1 1.0 HA A:SER756 4.0 21.1 1.0 HG12 A:VAL755 4.2 19.9 1.0 CD2 A:LEU730 4.2 21.1 1.0 C9 A:QUU1001 4.3 17.0 1.0 HD22 A:LEU730 4.3 25.3 1.0 HG2 A:MET667 4.4 22.5 1.0 CD1 A:LEU730 4.4 18.3 1.0 CG2 A:ILE676 4.4 17.7 1.0 HD13 A:LEU730 4.4 22.0 1.0 H A:ILE676 4.4 18.2 1.0 CD1 A:ILE675 4.5 17.4 1.0 HG21 A:ILE676 4.5 21.2 1.0 C14 A:QUU1001 4.6 18.8 1.0 C A:VAL755 4.7 12.7 1.0 CB A:ILE675 4.7 17.4 1.0 HG23 A:ILE676 4.7 21.2 1.0 HD13 A:ILE675 4.7 20.9 1.0 HD23 A:LEU730 4.8 25.3 1.0 CA A:SER756 4.8 17.6 1.0 HA A:ILE675 4.8 19.5 1.0 CG A:PHE670 4.8 22.4 1.0 HB A:VAL755 4.8 18.3 1.0 CG A:LEU730 4.9 16.7 1.0 HD2 A:HIS737 4.9 20.1 1.0 C15 A:QUU1001 5.0 21.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:26.4 occ:1.00 F1 A:QUU1001 0.0 26.4 1.0 C12 A:QUU1001 1.3 23.7 1.0 F A:QUU1001 2.1 25.2 1.0 F2 A:QUU1001 2.1 23.4 1.0 C11 A:QUU1001 2.4 17.2 1.0 HG12 A:VAL755 2.6 19.9 1.0 H7 A:QUU1001 2.8 21.0 1.0 C10 A:QUU1001 2.9 17.5 1.0 HD2 A:HIS737 3.1 20.1 1.0 HA A:SER756 3.2 21.1 1.0 HD11 A:LEU730 3.3 22.0 1.0 HE2 A:HIS737 3.3 24.4 1.0 C13 A:QUU1001 3.4 18.8 1.0 C A:SER756 3.5 19.2 1.0 O A:SER756 3.5 17.4 1.0 CG1 A:VAL755 3.6 16.6 1.0 O A:VAL755 3.6 16.1 1.0 CD2 A:HIS737 3.6 16.7 1.0 CA A:SER756 3.6 17.6 1.0 NE2 A:HIS737 3.7 20.4 1.0 H8 A:QUU1001 3.7 22.5 1.0 N A:SER756 3.7 15.4 1.0 C A:VAL755 3.8 12.7 1.0 HB2 A:ASP757 3.8 19.4 1.0 HD13 A:LEU730 3.9 22.0 1.0 HG11 A:VAL755 4.0 19.9 1.0 HG13 A:VAL755 4.0 19.9 1.0 CD1 A:LEU730 4.1 18.3 1.0 HG23 A:ILE675 4.1 20.7 1.0 N A:ASP757 4.2 16.5 1.0 H A:SER756 4.2 18.5 1.0 HB A:VAL755 4.2 18.3 1.0 C9 A:QUU1001 4.2 17.0 1.0 HD21 A:LEU730 4.2 25.3 1.0 HD12 A:ILE675 4.3 20.9 1.0 HE2 A:TYR735 4.3 20.4 1.0 CB A:VAL755 4.4 15.2 1.0 HG22 A:ILE676 4.4 21.2 1.0 H A:ASP757 4.5 19.8 1.0 CB A:ASP757 4.5 16.1 1.0 HB3 A:ASP757 4.6 19.4 1.0 HD12 A:LEU730 4.6 22.0 1.0 C14 A:QUU1001 4.6 18.8 1.0 CA A:VAL755 4.7 14.5 1.0 CG A:HIS737 4.8 15.6 1.0 HE2 A:PHE670 4.9 28.3 1.0 CE1 A:HIS737 4.9 20.3 1.0 C15 A:QUU1001 4.9 21.4 1.0 O A:HOH1106 4.9 20.9 1.0 CG2 A:ILE675 5.0 17.3 1.0 CA A:ASP757 5.0 17.4 1.0 CD2 A:LEU730 5.0 21.1 1.0 HG21 A:ILE676 5.0 21.2 1.0 CE2 A:TYR735 5.0 17.0 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:23.4 occ:1.00 F2 A:QUU1001 0.0 23.4 1.0 C12 A:QUU1001 1.3 23.7 1.0 F1 A:QUU1001 2.1 26.4 1.0 F A:QUU1001 2.1 25.2 1.0 C11 A:QUU1001 2.4 17.2 1.0 H8 A:QUU1001 2.4 22.5 1.0 C13 A:QUU1001 2.7 18.8 1.0 HE2 A:TYR735 2.9 20.4 1.0 HD13 A:LEU730 3.0 22.0 1.0 HD11 A:LEU730 3.0 22.0 1.0 HD21 A:LEU730 3.1 25.3 1.0 HE2 A:PHE670 3.1 28.3 1.0 CE2 A:TYR735 3.3 17.0 1.0 HD22 A:LEU730 3.4 25.3 1.0 CD1 A:LEU730 3.4 18.3 1.0 HD2 A:TYR735 3.5 21.3 1.0 CD2 A:LEU730 3.6 21.1 1.0 HD2 A:HIS737 3.6 20.1 1.0 CD2 A:TYR735 3.6 17.7 1.0 C10 A:QUU1001 3.6 17.5 1.0 CE2 A:PHE670 3.7 23.6 1.0 H7 A:QUU1001 4.0 21.0 1.0 HD2 A:PHE670 4.1 33.3 1.0 CZ A:TYR735 4.1 19.3 1.0 C14 A:QUU1001 4.1 18.8 1.0 HH A:TYR735 4.1 27.2 1.0 CG A:LEU730 4.2 16.7 1.0 HG12 A:VAL755 4.2 19.9 1.0 CD2 A:HIS737 4.2 16.7 1.0 HD12 A:LEU730 4.3 22.0 1.0 CD2 A:PHE670 4.3 27.7 1.0 HD12 A:ILE675 4.4 20.9 1.0 HD23 A:LEU730 4.5 25.3 1.0 OH A:TYR735 4.5 22.7 1.0 O A:HOH1106 4.5 20.9 1.0 HG23 A:ILE675 4.5 20.7 1.0 CZ A:PHE670 4.6 28.5 1.0 CG A:TYR735 4.6 17.8 1.0 HZ A:PHE670 4.7 34.2 1.0 HE2 A:HIS737 4.7 24.4 1.0 H9 A:QUU1001 4.8 22.6 1.0 HB2 A:ASP757 4.8 19.4 1.0 HG A:LEU730 4.8 20.0 1.0 C9 A:QUU1001 4.8 17.0 1.0 NE2 A:HIS737 4.8 20.4 1.0 HG21 A:ILE675 4.8 20.7 1.0 HB3 A:LEU730 4.9 19.3 1.0 HA A:HIS737 4.9 18.2 1.0 HD12 A:ILE666 4.9 71.2 1.0 C15 A:QUU1001 5.0 21.4 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