Fluorine in PDB 5ia4: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Foretinib (XL880)

All present enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Foretinib (XL880):
2.7.10.1;

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Foretinib (XL880), PDB code: 5ia4 was solved by D.Kudlinzki, V.L.Linhard, S.L.Gande, S.Sreeramulu, K.Saxena, S.Heinzlmeir, G.Medard, B.Kuester, H.Schwalbe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.39 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	80.769, 104.482, 34.536, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 22.6

The binding sites of Fluorine atom in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Foretinib (XL880) (pdb code 5ia4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Foretinib (XL880), PDB code: 5ia4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Foretinib (XL880)


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 Foretinib (XL880) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:34.6 occ:1.00 F21 A:88Z1001 0.0 34.6 1.0 C20 A:88Z1001 1.4 28.3 1.0 C15 A:88Z1001 2.4 27.5 1.0 C19 A:88Z1001 2.4 28.6 1.0 O14 A:88Z1001 2.7 28.1 1.0 C10 A:88Z1001 3.5 26.6 1.0 CB A:LYS646 3.5 27.9 1.0 C16 A:88Z1001 3.6 27.3 1.0 C18 A:88Z1001 3.7 27.1 1.0 CG1 A:VAL627 3.8 29.2 1.0 C9 A:88Z1001 3.8 24.7 1.0 CB A:ALA644 4.0 27.4 1.0 CG2 A:VAL627 4.0 34.5 1.0 C17 A:88Z1001 4.1 25.6 1.0 N A:LYS646 4.2 23.4 1.0 CA A:LYS646 4.3 25.6 1.0 CG A:LYS646 4.4 34.4 1.0 CE2 A:PHE758 4.4 47.2 1.0 OG1 A:THR692 4.4 29.6 1.0 CD A:LYS646 4.4 38.3 1.0 CB A:VAL627 4.5 28.3 1.0 CG2 A:THR692 4.6 27.1 1.0 C5 A:88Z1001 4.6 26.7 1.0 C A:ILE645 4.6 26.8 1.0 CD2 A:PHE758 4.7 47.2 1.0 C A:ALA644 4.7 30.0 1.0 N A:ILE645 4.7 26.7 1.0 O36 A:88Z1001 4.9 33.4 1.0 N22 A:88Z1001 4.9 29.2 1.0 O A:ALA644 5.0 26.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Foretinib (XL880)


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 Foretinib (XL880) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:36.7 occ:1.00 F44 A:88Z1001 0.0 36.7 1.0 C41 A:88Z1001 1.4 35.7 1.0 C40 A:88Z1001 2.4 30.8 1.0 C42 A:88Z1001 2.4 29.6 1.0 CD1 A:LEU730 3.2 29.4 1.0 CD2 A:LEU730 3.6 30.2 1.0 C39 A:88Z1001 3.7 28.4 1.0 C43 A:88Z1001 3.7 31.0 1.0 CG1 A:VAL755 3.9 24.9 1.0 CE2 A:PHE670 3.9 36.5 1.0 CG A:LEU730 4.0 30.3 1.0 CD2 A:PHE670 4.1 36.6 1.0 C38 A:88Z1001 4.2 27.5 1.0 CD2 A:HIS737 4.2 26.6 1.0 CG2 A:ILE675 4.2 27.5 1.0 CE2 A:TYR735 4.3 30.8 1.0 O A:VAL755 4.6 28.3 1.0 CD2 A:TYR735 4.6 32.1 1.0 NE2 A:HIS737 4.7 26.1 1.0 CB A:VAL755 4.7 27.8 1.0 CZ A:PHE670 4.8 36.2 1.0 C A:VAL755 4.9 26.5 1.0 CD1 A:ILE675 5.0 36.8 1.0 CA A:SER756 5.0 28.4 1.0

S.Heinzlmeir, D.Kudlinzki, S.Sreeramulu, S.Klaeger, S.L.Gande, V.Linhard, M.Wilhelm, H.Qiao, D.Helm, B.Ruprecht, K.Saxena, G.Medard, H.Schwalbe, B.Kuster. Chemical Proteomics and Structural Biology Define EPHA2 Inhibition By Clinical Kinase Drugs. Acs Chem. Biol. V. 11 3400 2016.
ISSN: ESSN 1554-8937
PubMed: 27768280
DOI: 10.1021/ACSCHEMBIO.6B00709