Fluorine in PDB 6hev: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT061

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT061, PDB code: 6hev 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)	31.02 / 1.28
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	32.809, 107.044, 40.614, 90.00, 108.99, 90.00
R / Rfree (%)	18.6 / 19.7

The binding sites of Fluorine atom in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT061 (pdb code 6hev). 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 AT061, PDB code: 6hev:
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 AT061


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 AT061 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:23.9 occ:1.00 FBI A:G0K1000 0.0 23.9 1.0 CBB A:G0K1000 1.3 22.5 1.0 FBK A:G0K1000 2.1 23.1 1.0 FBJ A:G0K1000 2.2 21.9 1.0 CAX A:G0K1000 2.3 15.9 1.0 CAZ A:G0K1000 3.0 16.4 1.0 C A:SER756 3.2 13.2 1.0 CAW A:G0K1000 3.2 21.7 1.0 O A:SER756 3.3 13.3 1.0 CA A:SER756 3.4 12.5 1.0 NE2 A:HIS737 3.5 13.2 1.0 N A:SER756 3.6 12.0 1.0 CD2 A:HIS737 3.6 14.6 1.0 N A:ASP757 3.7 13.6 1.0 O A:VAL755 3.7 12.2 1.0 CG1 A:VAL755 3.7 15.3 1.0 C A:VAL755 3.8 13.9 1.0 CB A:ASP757 4.1 17.1 1.0 CAV A:G0K1000 4.3 16.1 1.0 CAY A:G0K1000 4.4 18.3 1.0 CA A:ASP757 4.4 15.7 1.0 CD1 A:LEU730 4.5 13.4 1.0 CB A:VAL755 4.5 12.9 1.0 CE1 A:HIS737 4.7 15.0 1.0 CA A:VAL755 4.8 12.0 1.0 O A:HOH1121 4.8 18.6 1.0 OBC A:G0K1000 4.8 15.0 1.0 CG A:HIS737 4.8 13.0 1.0 CB A:SER756 4.8 13.7 1.0 CBA A:G0K1000 4.9 18.9 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 AT061


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 AT061 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:21.9 occ:1.00 FBJ A:G0K1000 0.0 21.9 1.0 CBB A:G0K1000 1.3 22.5 1.0 FBK A:G0K1000 2.1 23.1 1.0 FBI A:G0K1000 2.2 23.9 1.0 CAX A:G0K1000 2.3 15.9 1.0 CAW A:G0K1000 2.6 21.7 1.0 CAZ A:G0K1000 3.6 16.4 1.0 CD1 A:LEU730 3.7 13.4 1.0 CE2 A:TYR735 3.7 14.2 1.0 CE2 A:PHE670 3.8 21.2 1.0 CD2 A:LEU730 3.8 15.6 1.0 CAY A:G0K1000 4.0 18.3 1.0 CD2 A:TYR735 4.1 14.2 1.0 CD2 A:PHE670 4.1 22.6 1.0 CD2 A:HIS737 4.3 14.6 1.0 CG A:LEU730 4.4 13.4 1.0 CZ A:TYR735 4.5 17.4 1.0 CG2 A:ILE675 4.7 13.3 1.0 CAV A:G0K1000 4.7 16.1 1.0 CZ A:PHE670 4.8 21.2 1.0 O A:HOH1121 4.8 18.6 1.0 OH A:TYR735 4.8 20.9 1.0 NE2 A:HIS737 4.8 13.2 1.0 CBA A:G0K1000 4.9 18.9 1.0 CG1 A:VAL755 4.9 15.3 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 AT061


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 AT061 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:23.1 occ:1.00 FBK A:G0K1000 0.0 23.1 1.0 CBB A:G0K1000 1.3 22.5 1.0 FBJ A:G0K1000 2.1 21.9 1.0 FBI A:G0K1000 2.1 23.9 1.0 CAX A:G0K1000 2.2 15.9 1.0 CAZ A:G0K1000 2.8 16.4 1.0 CAW A:G0K1000 3.4 21.7 1.0 CG2 A:ILE675 3.5 13.3 1.0 O A:VAL755 3.6 12.2 1.0 CG2 A:ILE676 3.9 16.3 1.0 CAV A:G0K1000 4.1 16.1 1.0 CA A:SER756 4.2 12.5 1.0 C A:VAL755 4.3 13.9 1.0 CD2 A:PHE670 4.3 22.6 1.0 N A:SER756 4.5 12.0 1.0 CAY A:G0K1000 4.5 18.3 1.0 C A:SER756 4.5 13.2 1.0 CE2 A:PHE670 4.6 21.2 1.0 OBC A:G0K1000 4.7 15.0 1.0 N A:ILE676 4.8 13.4 1.0 CBA A:G0K1000 4.8 18.9 1.0 N A:ASP757 4.8 13.6 1.0 CB A:ILE675 4.8 14.9 1.0 CD1 A:ILE675 4.9 17.5 1.0 CD2 A:LEU730 4.9 15.6 1.0 CG1 A:VAL755 5.0 15.3 1.0 CD1 A:LEU730 5.0 13.4 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.