Fluorine in PDB 5nk7: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 2A

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

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 2A, PDB code: 5nk7 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)	38.36 / 1.89
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	32.873, 107.566, 40.508, 90.00, 108.76, 90.00
R / Rfree (%)	16.9 / 20

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 2A 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 2A (pdb code 5nk7). 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 2A, PDB code: 5nk7:
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 2A


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 2A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:36.5 occ:0.45 FAX A:8ZZ1001 0.0 36.5 0.5 CAS A:8ZZ1001 0.5 35.8 0.5 CAW A:8ZZ1001 1.4 36.8 0.5 CAT A:8ZZ1001 1.8 36.9 0.5 CAR A:8ZZ1001 1.9 35.1 0.5 CAV A:8ZZ1001 2.4 39.6 0.5 CAR A:8ZZ1001 2.4 33.5 0.5 NAQ A:8ZZ1001 2.6 30.8 0.5 CAW A:8ZZ1001 2.7 32.9 0.5 NAU A:8ZZ1001 2.8 40.2 0.5 NAQ A:8ZZ1001 2.8 30.6 0.5 O A:GLU696 3.0 15.9 1.0 CAV A:8ZZ1001 3.0 40.4 0.5 CAP A:8ZZ1001 3.2 27.9 0.5 OAY A:8ZZ1001 3.4 27.8 0.5 CAP A:8ZZ1001 3.4 27.9 0.5 OAY A:8ZZ1001 3.7 28.0 0.5 NAU A:8ZZ1001 3.7 36.9 0.5 CAS A:8ZZ1001 3.7 32.9 0.5 CA A:ASN697 3.8 12.8 1.0 C A:ASN697 3.9 16.9 1.0 FAX A:8ZZ1001 3.9 33.9 0.5 C A:GLU696 4.0 18.8 1.0 CAT A:8ZZ1001 4.1 37.7 0.5 O A:ASN697 4.1 12.7 1.0 O A:HOH1195 4.2 36.5 1.0 CAO A:8ZZ1001 4.4 21.1 0.5 O A:HOH1239 4.4 31.1 1.0 N A:GLY698 4.4 14.8 1.0 CAO A:8ZZ1001 4.4 21.0 0.5 N A:ASN697 4.4 12.3 1.0 O A:HOH1209 4.6 24.3 1.0 OD1 A:ASN697 4.8 16.4 1.0 O A:HOH1141 5.0 23.0 1.0 CA A:GLY698 5.0 12.1 1.0

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


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 2A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:33.9 occ:0.46 FAX A:8ZZ1001 0.0 33.9 0.5 CAS A:8ZZ1001 1.1 32.9 0.5 CAW A:8ZZ1001 1.3 32.9 0.5 CAR A:8ZZ1001 1.7 33.5 0.5 CAT A:8ZZ1001 1.8 37.7 0.5 CAR A:8ZZ1001 2.3 35.1 0.5 CAV A:8ZZ1001 2.4 40.4 0.5 NAQ A:8ZZ1001 2.6 30.6 0.5 NAQ A:8ZZ1001 2.9 30.8 0.5 CAW A:8ZZ1001 3.0 36.8 0.5 NAU A:8ZZ1001 3.0 36.9 0.5 NAU A:8ZZ1001 3.2 40.2 0.5 CAV A:8ZZ1001 3.2 39.6 0.5 CAP A:8ZZ1001 3.4 27.9 0.5 CAP A:8ZZ1001 3.5 27.9 0.5 OAY A:8ZZ1001 3.6 28.0 0.5 OAY A:8ZZ1001 3.6 27.8 0.5 O A:HOH1110 3.6 40.5 1.0 CAS A:8ZZ1001 3.6 35.8 0.5 FAX A:8ZZ1001 3.9 36.5 0.5 CAT A:8ZZ1001 4.0 36.9 0.5 O A:HOH1143 4.5 36.0 1.0 CAO A:8ZZ1001 4.6 21.0 0.5 CAO A:8ZZ1001 4.6 21.1 0.5 O A:HOH1239 4.7 31.1 1.0 CAN A:8ZZ1001 4.9 21.5 0.5 CAN A:8ZZ1001 4.9 21.5 0.5

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