Fluorine in PDB 5nk2: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 2B

All present enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 2B:
2.7.10.1;

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 2B, PDB code: 5nk2 was solved by D.Kudlinzki, V.L.Linhard, K.Witt, S.L.Gande, 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)	38.43 / 1.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	32.840, 107.792, 40.613, 90.00, 108.88, 90.00
R / Rfree (%)	15.6 / 18.9

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 2B also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 2B (pdb code 5nk2). 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 Compound 2B, PDB code: 5nk2:
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 Compound 2B


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 Compound 2B within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:26.4 occ:0.46 FAX A:8ZZ1001 0.0 26.4 0.5 CAW A:8ZZ1001 1.2 20.7 0.5 CAR A:8ZZ1001 2.1 23.3 0.5 CAV A:8ZZ1001 2.2 24.7 0.5 O A:HOH1223 2.7 23.5 1.0 NAQ A:8ZZ1001 2.7 16.5 0.5 NAU A:8ZZ1001 3.1 24.8 0.5 CD A:LYS702 3.2 21.7 1.0 CAS A:8ZZ1001 3.5 29.2 0.5 O A:HOH1310 3.5 32.6 1.0 CAP A:8ZZ1001 3.6 17.4 0.5 CAT A:8ZZ1001 3.8 26.0 0.5 CE A:LYS702 4.0 26.2 1.0 OAY A:8ZZ1001 4.0 21.9 0.5 O A:HOH1136 4.2 26.7 1.0 CG A:LYS702 4.5 18.1 1.0 CB A:LYS702 4.5 11.1 1.0 CAO A:8ZZ1001 4.6 15.2 0.5 CAN A:8ZZ1001 4.6 14.9 0.5 NZ A:LYS702 4.7 27.1 1.0 CAM A:8ZZ1001 4.7 14.9 0.5 CB A:ALA699 4.8 12.3 1.0 CAN A:8ZZ1001 4.8 14.9 0.5

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


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 Compound 2B within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:30.1 occ:0.54 FAX A:8ZZ1001 0.0 30.1 0.5 CAW A:8ZZ1001 1.3 30.9 0.5 CAV A:8ZZ1001 2.3 34.0 0.5 CAR A:8ZZ1001 2.3 29.4 0.5 NAQ A:8ZZ1001 2.8 21.7 0.5 O A:GLU696 3.0 15.7 1.0 CAP A:8ZZ1001 3.3 20.4 0.5 OAY A:8ZZ1001 3.5 21.8 0.5 NAU A:8ZZ1001 3.6 36.8 0.5 CAS A:8ZZ1001 3.6 32.2 0.5 CA A:ASN697 3.9 10.7 1.0 C A:ASN697 4.0 8.2 1.0 CAT A:8ZZ1001 4.0 38.4 0.5 O A:HOH1147 4.0 23.9 1.0 C A:GLU696 4.1 13.6 1.0 O A:ASN697 4.1 11.0 1.0 O A:HOH1112 4.3 26.6 1.0 CAO A:8ZZ1001 4.3 16.3 0.5 N A:GLY698 4.4 10.3 1.0 N A:ASN697 4.5 10.8 1.0 CAM A:8ZZ1001 4.5 16.3 0.5 OD1 A:ASN697 4.8 16.8 1.0 O A:HOH1178 4.8 30.1 1.0 CA A:GLY698 5.0 11.6 1.0

S.Heinzlmeir, J.Lohse, T.Treiber, D.Kudlinzki, V.Linhard, S.L.Gande, S.Sreeramulu, K.Saxena, X.Liu, M.Wilhelm, H.Schwalbe, B.Kuster, G.Medard. Chemoproteomics-Aided Medicinal Chemistry For the Discovery of EPHA2 Inhibitors. Chemmedchem V. 12 999 2017.
ISSN: ESSN 1860-7187
PubMed: 28544567
DOI: 10.1002/CMDC.201700217