Fluorine in PDB 6fng: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with An Isomer of Nvp-BHG712

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

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with An Isomer of Nvp-BHG712, PDB code: 6fng 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)	30.88 / 1.04
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	32.697, 106.926, 40.665, 90.00, 109.19, 90.00
R / Rfree (%)	17.5 / 18.7

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


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 An Isomer of Nvp-BHG712 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:21.0 occ:1.00 FBI A:DWT1001 0.0 21.0 1.0 CBH A:DWT1001 1.3 12.8 1.0 FBJ A:DWT1001 2.1 17.0 1.0 FBK A:DWT1001 2.1 18.6 1.0 CBF A:DWT1001 2.2 12.2 1.0 CBD A:DWT1001 2.7 11.2 1.0 CBG A:DWT1001 3.5 15.0 1.0 CG2 A:ILE675 3.5 11.1 1.0 O A:VAL755 3.5 8.9 1.0 CG2 A:ILE676 3.8 10.9 1.0 CA A:SER756 4.1 9.6 1.0 CBB A:DWT1001 4.1 11.8 1.0 C A:VAL755 4.2 9.1 1.0 CD2 A:PHE670 4.3 14.7 1.0 N A:SER756 4.4 8.7 1.0 C A:SER756 4.5 8.9 1.0 CBE A:DWT1001 4.6 14.9 1.0 CE2 A:PHE670 4.6 15.1 1.0 OBA A:DWT1001 4.6 10.2 1.0 N A:ILE676 4.7 9.3 1.0 CB A:ILE675 4.8 9.9 1.0 CBC A:DWT1001 4.8 14.5 1.0 N A:ASP757 4.8 10.3 1.0 CD1 A:ILE675 4.9 12.2 1.0 CD2 A:LEU730 4.9 10.8 1.0 CG1 A:VAL755 5.0 10.5 1.0 CD1 A:LEU730 5.0 10.7 1.0

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


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 An Isomer of Nvp-BHG712 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:17.0 occ:1.00 FBJ A:DWT1001 0.0 17.0 1.0 CBH A:DWT1001 1.3 12.8 1.0 FBI A:DWT1001 2.1 21.0 1.0 FBK A:DWT1001 2.1 18.6 1.0 CBF A:DWT1001 2.2 12.2 1.0 CBD A:DWT1001 3.0 11.2 1.0 CBG A:DWT1001 3.2 15.0 1.0 C A:SER756 3.2 8.9 1.0 O A:SER756 3.3 9.1 1.0 CA A:SER756 3.4 9.6 1.0 N A:SER756 3.6 8.7 1.0 O A:VAL755 3.7 8.9 1.0 CG1 A:VAL755 3.7 10.5 1.0 CD2 A:HIS737 3.7 10.9 1.0 NE2 A:HIS737 3.7 10.7 1.0 N A:ASP757 3.8 10.3 1.0 C A:VAL755 3.8 9.1 1.0 CB A:ASP757 4.3 11.8 1.0 CBB A:DWT1001 4.3 11.8 1.0 CD1 A:LEU730 4.4 10.7 1.0 CBE A:DWT1001 4.4 14.9 1.0 CB A:VAL755 4.5 10.0 1.0 CA A:ASP757 4.6 10.9 1.0 CA A:VAL755 4.8 8.8 1.0 OBA A:DWT1001 4.8 10.2 1.0 CBC A:DWT1001 4.8 14.5 1.0 CB A:SER756 4.9 9.6 1.0 O A:HOH1120 4.9 14.1 1.0 CE1 A:HIS737 5.0 10.3 1.0 CG A:HIS737 5.0 9.6 1.0

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


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 An Isomer of Nvp-BHG712 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:18.6 occ:1.00 FBK A:DWT1001 0.0 18.6 1.0 CBH A:DWT1001 1.3 12.8 1.0 FBI A:DWT1001 2.1 21.0 1.0 FBJ A:DWT1001 2.1 17.0 1.0 CBF A:DWT1001 2.3 12.2 1.0 CBG A:DWT1001 2.7 15.0 1.0 CD2 A:LEU730 3.5 10.8 1.0 CBD A:DWT1001 3.6 11.2 1.0 CD1 A:LEU730 3.6 10.7 1.0 CE2 A:PHE670 3.6 15.1 1.0 CE2 A:TYR735 3.9 10.9 1.0 CD2 A:PHE670 4.0 14.7 1.0 CBE A:DWT1001 4.0 14.9 1.0 CD2 A:TYR735 4.1 11.0 1.0 CG A:LEU730 4.2 9.2 1.0 CG2 A:ILE675 4.6 11.1 1.0 CZ A:TYR735 4.6 11.4 1.0 CD2 A:HIS737 4.6 10.9 1.0 CZ A:PHE670 4.6 15.2 1.0 CBB A:DWT1001 4.7 11.8 1.0 CBC A:DWT1001 4.9 14.5 1.0 CG1 A:VAL755 5.0 10.5 1.0 OH A:TYR735 5.0 13.9 1.0

A.Troster, S.Heinzlmeir, B.T.Berger, S.L.Gande, K.Saxena, S.Sreeramulu, V.Linhard, A.H.Nasiri, M.Bolte, S.Muller, B.Kuster, G.Medard, D.Kudlinzki, H.Schwalbe. Nvp-BHG712: Effects of Regioisomers on the Affinity and Selectivity Toward the Ephrin Family. Chemmedchem V. 13 1629 2018.
ISSN: ESSN 1860-7187
PubMed: 29928781
DOI: 10.1002/CMDC.201800398