Fluorine in PDB 6q7b: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATDL09

All present enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATDL09:
2.7.10.1;

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATDL09, PDB code: 6q7b 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)	31.10 / 1.01
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	32.800, 106.807, 40.402, 90.00, 108.74, 90.00
R / Rfree (%)	18.7 / 20.3

The binding sites of Fluorine atom in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATDL09 (pdb code 6q7b). 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 ATDL09, PDB code: 6q7b:
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 ATDL09


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 ATDL09 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:18.3 occ:1.00 FBJ A:HO51001 0.0 18.3 1.0 CBI A:HO51001 1.3 13.8 1.0 FBL A:HO51001 2.1 18.1 1.0 FBK A:HO51001 2.1 18.4 1.0 CAL A:HO51001 2.3 12.8 1.0 CAK A:HO51001 3.0 12.2 1.0 C A:SER756 3.2 10.0 1.0 CAM A:HO51001 3.2 14.4 1.0 O A:SER756 3.3 10.1 1.0 CA A:SER756 3.4 9.7 1.0 N A:SER756 3.6 9.9 1.0 NE2 A:HIS737 3.7 11.0 1.0 N A:ASP757 3.7 10.5 1.0 O A:VAL755 3.7 10.9 1.0 CD2 A:HIS737 3.7 11.9 1.0 C A:VAL755 3.8 9.4 1.0 CG1 A:VAL755 3.8 12.8 1.0 CB A:ASP757 4.2 11.4 1.0 CAJ A:HO51001 4.3 12.0 1.0 CAN A:HO51001 4.4 14.3 1.0 CA A:ASP757 4.5 11.7 1.0 CD1 A:LEU730 4.5 12.9 1.0 CB A:VAL755 4.6 10.6 1.0 CA A:VAL755 4.8 9.5 1.0 OAI A:HO51001 4.8 11.1 1.0 O A:HOH1133 4.8 15.9 1.0 CAO A:HO51001 4.8 13.7 1.0 CB A:SER756 4.8 11.3 1.0 CE1 A:HIS737 4.9 11.7 1.0 CG A:HIS737 5.0 10.5 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 ATDL09


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 ATDL09 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:18.4 occ:1.00 FBK A:HO51001 0.0 18.4 1.0 CBI A:HO51001 1.3 13.8 1.0 FBL A:HO51001 2.1 18.1 1.0 FBJ A:HO51001 2.1 18.3 1.0 CAL A:HO51001 2.3 12.8 1.0 CAK A:HO51001 2.8 12.2 1.0 CG2 A:ILE675 3.4 13.1 1.0 CAM A:HO51001 3.4 14.4 1.0 O A:VAL755 3.6 10.9 1.0 CG2 A:ILE676 3.9 11.9 1.0 CAJ A:HO51001 4.2 12.0 1.0 CD2 A:PHE670 4.2 20.0 1.0 CA A:SER756 4.3 9.7 1.0 C A:VAL755 4.4 9.4 1.0 CE2 A:PHE670 4.5 18.3 1.0 CAN A:HO51001 4.6 14.3 1.0 C A:SER756 4.6 10.0 1.0 N A:SER756 4.6 9.9 1.0 N A:ILE676 4.8 10.2 1.0 OAI A:HO51001 4.8 11.1 1.0 CB A:ILE675 4.8 11.0 1.0 CAO A:HO51001 4.9 13.7 1.0 CD1 A:ILE675 4.9 13.1 1.0 CD2 A:LEU730 4.9 12.3 1.0 N A:ASP757 4.9 10.5 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 ATDL09


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 ATDL09 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:18.1 occ:1.00 FBL A:HO51001 0.0 18.1 1.0 CBI A:HO51001 1.3 13.8 1.0 FBJ A:HO51001 2.1 18.3 1.0 FBK A:HO51001 2.1 18.4 1.0 CAL A:HO51001 2.3 12.8 1.0 CAM A:HO51001 2.6 14.4 1.0 CAK A:HO51001 3.6 12.2 1.0 CE2 A:PHE670 3.7 18.3 1.0 CD2 A:LEU730 3.7 12.3 1.0 CD1 A:LEU730 3.7 12.9 1.0 CE2 A:TYR735 3.8 11.4 1.0 CD2 A:PHE670 4.0 20.0 1.0 CAN A:HO51001 4.0 14.3 1.0 CD2 A:TYR735 4.2 12.1 1.0 CG A:LEU730 4.4 10.9 1.0 CD2 A:HIS737 4.4 11.9 1.0 CZ A:TYR735 4.6 13.2 1.0 CG2 A:ILE675 4.7 13.1 1.0 CAJ A:HO51001 4.7 12.0 1.0 CZ A:PHE670 4.8 18.4 1.0 O A:HOH1133 4.8 15.9 1.0 CAO A:HO51001 4.9 13.7 1.0 OH A:TYR735 4.9 15.7 1.0 NE2 A:HIS737 4.9 11.0 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.