Fluorine in PDB 5ia1: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with MLN8054

All present enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with MLN8054:
2.7.10.1;

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with MLN8054, PDB code: 5ia1 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)	36.26 / 2.04
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	32.714, 106.741, 40.729, 90.00, 108.79, 90.00
R / Rfree (%)	18.1 / 22.3

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with MLN8054 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with MLN8054 (pdb code 5ia1). 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 MLN8054, PDB code: 5ia1:
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 MLN8054


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 MLN8054 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:45.0 occ:1.00 F18 A:ZZL1001 0.0 45.0 1.0 C17 A:ZZL1001 1.4 41.5 1.0 C19 A:ZZL1001 2.4 42.9 1.0 C16 A:ZZL1001 2.4 37.3 1.0 C15 A:ZZL1001 2.9 38.4 1.0 NZ A:LYS646 2.9 48.4 1.0 N14 A:ZZL1001 3.1 35.5 1.0 CE A:LYS646 3.4 46.1 1.0 OG A:SER756 3.6 44.0 1.0 CD A:LYS646 3.6 46.3 1.0 C20 A:ZZL1001 3.7 38.6 1.0 C22 A:ZZL1001 3.7 41.9 1.0 C24 A:ZZL1001 4.0 39.5 1.0 C25 A:ZZL1001 4.1 38.0 1.0 C21 A:ZZL1001 4.2 38.3 1.0 C13 A:ZZL1001 4.3 36.9 1.0 N A:ASP757 4.6 44.3 1.0 CA A:ASP757 4.8 47.1 1.0 CG A:LYS646 4.8 39.8 1.0 F23 A:ZZL1001 4.9 40.3 1.0 CB A:SER756 4.9 35.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with MLN8054


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 MLN8054 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:40.3 occ:1.00 F23 A:ZZL1001 0.0 40.3 1.0 C22 A:ZZL1001 1.4 41.9 1.0 C21 A:ZZL1001 2.4 38.3 1.0 C16 A:ZZL1001 2.4 37.3 1.0 C15 A:ZZL1001 2.8 38.4 1.0 C24 A:ZZL1001 2.9 39.5 1.0 C25 A:ZZL1001 3.3 38.0 1.0 CD2 A:LEU746 3.5 30.1 1.0 C30 A:ZZL1001 3.5 40.8 1.0 C20 A:ZZL1001 3.7 38.6 1.0 C17 A:ZZL1001 3.7 41.5 1.0 N14 A:ZZL1001 3.7 35.5 1.0 CG A:LEU746 4.0 29.9 1.0 C31 A:ZZL1001 4.1 38.7 1.0 C19 A:ZZL1001 4.1 42.9 1.0 C26 A:ZZL1001 4.2 43.1 1.0 CD1 A:LEU746 4.2 33.2 1.0 C29 A:ZZL1001 4.3 40.6 1.0 C12 A:ZZL1001 4.6 32.3 1.0 C28 A:ZZL1001 4.6 42.0 1.0 N32 A:ZZL1001 4.7 35.5 1.0 O A:ARG743 4.8 21.6 1.0 C13 A:ZZL1001 4.8 36.9 1.0 O A:HOH1120 4.9 34.2 1.0 F18 A:ZZL1001 4.9 45.0 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