Fluorine in PDB 6heu: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT058

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT058, PDB code: 6heu was solved by D.Kudlinzki, A.Troester, K.Witt, V.L.Linhard, S.L.Gande, K.Saxena, H.Schwalbe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.54 / 1.72
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	32.912, 107.662, 40.725, 90.00, 108.87, 90.00
R / Rfree (%)	18.6 / 22.5

The binding sites of Fluorine atom in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT058 (pdb code 6heu). 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 the Nvp-BHG712 Derivative AT058, PDB code: 6heu:
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 the Nvp-BHG712 Derivative AT058


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 the Nvp-BHG712 Derivative AT058 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:31.9 occ:1.00 FBK A:G0N1000 0.0 31.9 1.0 CBJ A:G0N1000 1.3 35.5 1.0 FBL A:G0N1000 2.1 28.0 1.0 FBM A:G0N1000 2.2 35.4 1.0 CBF A:G0N1000 2.3 29.4 1.0 CBE A:G0N1000 2.8 21.1 1.0 CG2 A:ILE675 3.4 17.5 1.0 CBG A:G0N1000 3.5 28.0 1.0 O A:VAL755 3.6 21.7 1.0 CG2 A:ILE676 3.8 20.4 1.0 CD2 A:PHE670 4.2 29.2 1.0 CBD A:G0N1000 4.2 22.7 1.0 CA A:SER756 4.3 11.1 1.0 C A:VAL755 4.4 24.9 1.0 CE2 A:PHE670 4.5 34.6 1.0 CBH A:G0N1000 4.6 22.4 1.0 C A:SER756 4.7 21.7 1.0 N A:SER756 4.7 16.7 1.0 N A:ILE676 4.7 19.9 1.0 CD1 A:ILE675 4.8 16.3 1.0 CB A:ILE675 4.8 17.4 1.0 OBC A:G0N1000 4.8 21.2 1.0 CBI A:G0N1000 4.9 23.9 1.0 CD2 A:LEU730 5.0 17.9 1.0 CD1 A:LEU730 5.0 22.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT058


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 the Nvp-BHG712 Derivative AT058 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:28.0 occ:1.00 FBL A:G0N1000 0.0 28.0 1.0 CBJ A:G0N1000 1.3 35.5 1.0 FBK A:G0N1000 2.1 31.9 1.0 FBM A:G0N1000 2.1 35.4 1.0 CBF A:G0N1000 2.2 29.4 1.0 CBE A:G0N1000 3.0 21.1 1.0 CBG A:G0N1000 3.1 28.0 1.0 C A:SER756 3.2 21.7 1.0 O A:SER756 3.3 21.1 1.0 CA A:SER756 3.4 11.1 1.0 O A:VAL755 3.7 21.7 1.0 NE2 A:HIS737 3.7 26.7 1.0 CD2 A:HIS737 3.7 21.6 1.0 N A:SER756 3.7 16.7 1.0 N A:ASP757 3.8 23.8 1.0 C A:VAL755 3.8 24.9 1.0 CG1 A:VAL755 3.9 17.7 1.0 CB A:ASP757 4.2 15.5 1.0 CBD A:G0N1000 4.3 22.7 1.0 CBH A:G0N1000 4.3 22.4 1.0 CD1 A:LEU730 4.5 22.7 1.0 CA A:ASP757 4.6 23.9 1.0 CB A:VAL755 4.7 17.9 1.0 OBC A:G0N1000 4.8 21.2 1.0 CBI A:G0N1000 4.8 23.9 1.0 CA A:VAL755 4.9 15.9 1.0 CB A:SER756 4.9 14.8 1.0 CE1 A:HIS737 5.0 27.7 1.0 CG2 A:ILE676 5.0 20.4 1.0 CG A:HIS737 5.0 20.2 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT058


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 the Nvp-BHG712 Derivative AT058 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:35.4 occ:1.00 FBM A:G0N1000 0.0 35.4 1.0 CBJ A:G0N1000 1.4 35.5 1.0 FBL A:G0N1000 2.1 28.0 1.0 FBK A:G0N1000 2.2 31.9 1.0 CBF A:G0N1000 2.3 29.4 1.0 CBG A:G0N1000 2.6 28.0 1.0 CE2 A:TYR735 3.6 18.9 1.0 CBE A:G0N1000 3.6 21.1 1.0 CE2 A:PHE670 3.6 34.6 1.0 CD1 A:LEU730 3.7 22.7 1.0 CD2 A:LEU730 3.9 17.9 1.0 CBH A:G0N1000 4.0 22.4 1.0 CD2 A:TYR735 4.0 20.4 1.0 CD2 A:PHE670 4.1 29.2 1.0 CZ A:TYR735 4.3 24.1 1.0 CD2 A:HIS737 4.4 21.6 1.0 CG A:LEU730 4.5 21.3 1.0 OH A:TYR735 4.6 26.4 1.0 CZ A:PHE670 4.7 30.5 1.0 CBD A:G0N1000 4.8 22.7 1.0 CG2 A:ILE675 4.8 17.5 1.0 CBI A:G0N1000 4.9 23.9 1.0 NE2 A:HIS737 5.0 26.7 1.0

A.Troester, D.Kudlinzki, K.Saxena, S.Gande, H.Schwalbe. Effects of Nvp-BHG712 Chemical Modifications on EPHA2 Binding and Affinity To Be Published.