Bromine in PDB 5nke: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A

All present enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A:
2.7.10.1;

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A, PDB code: 5nke 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)	39.28 / 1.39
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	32.520, 106.562, 39.430, 90.00, 94.96, 90.00
R / Rfree (%)	17.2 / 20.4

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A (pdb code 5nke). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A, PDB code: 5nke:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1001 b:76.2 occ:0.50 BR A:90B1001 0.0 76.2 0.5 BR A:90B1001 0.0 76.2 0.5 CAM A:90B1001 1.8 29.9 0.5 CAM A:90B1001 1.8 24.6 0.5 CAO A:90B1001 2.6 28.8 0.5 CAO A:90B1001 2.6 28.1 0.5 CAL A:90B1001 2.9 24.8 0.5 CAL A:90B1001 2.9 23.2 0.5 O A:ILE619 3.6 40.9 1.0 CAP A:90B1001 3.8 27.7 0.5 CAP A:90B1001 3.8 28.7 0.5 O A:HOH1353 3.8 37.8 1.0 O A:HOH1304 3.9 27.8 1.0 CAK A:90B1001 4.1 22.7 0.5 CAK A:90B1001 4.1 22.3 0.5 CAZ A:90B1001 4.5 21.4 0.5 CAZ A:90B1001 4.5 21.9 0.5 C A:ILE619 4.5 38.2 1.0 CG1 A:ILE619 4.6 33.8 1.0 CB A:ILE619 4.6 37.1 1.0 CAQ A:90B1001 4.7 26.6 0.5 CAQ A:90B1001 4.8 30.8 0.5 CD1 A:ILE619 4.9 30.1 1.0 OAY A:90B1001 5.0 32.0 0.5 OAY A:90B1001 5.0 31.5 0.5

Bromine binding site 2 out of 2 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1001 b:76.2 occ:0.50 BR A:90B1001 0.0 76.2 0.5 BR A:90B1001 0.0 76.2 0.5 CAM A:90B1001 1.8 29.9 0.5 CAM A:90B1001 1.8 24.6 0.5 CAO A:90B1001 2.6 28.8 0.5 CAO A:90B1001 2.6 28.1 0.5 CAL A:90B1001 2.9 24.8 0.5 CAL A:90B1001 2.9 23.2 0.5 O A:ILE619 3.6 40.9 1.0 CAP A:90B1001 3.8 27.7 0.5 CAP A:90B1001 3.8 28.7 0.5 O A:HOH1353 3.8 37.8 1.0 O A:HOH1304 3.9 27.8 1.0 CAK A:90B1001 4.1 22.7 0.5 CAK A:90B1001 4.1 22.3 0.5 CAZ A:90B1001 4.5 21.4 0.5 CAZ A:90B1001 4.5 21.9 0.5 C A:ILE619 4.5 38.2 1.0 CG1 A:ILE619 4.6 33.8 1.0 CB A:ILE619 4.6 37.1 1.0 CAQ A:90B1001 4.7 26.6 0.5 CAQ A:90B1001 4.8 30.8 0.5 CD1 A:ILE619 4.9 30.1 1.0 OAY A:90B1001 5.0 32.0 0.5 OAY A:90B1001 5.0 31.5 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