Bromine in PDB 8bzp: JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety

All present enzymatic activity of JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety:
2.7.11.24;

The structure of JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety, PDB code: 8bzp was solved by J.Stahlecker, S.Vaas, T.Stehle, F.M.Boeckler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.84 / 1.86
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	109.797, 155.376, 43.96, 90, 90, 90
R / Rfree (%)	18.9 / 21.6

The structure of JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Chlorine	(Cl)	1 atom

The binding sites of Bromine atom in the JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety (pdb code 8bzp). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety, PDB code: 8bzp:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:93.7 occ:0.50 BR1 A:SWM501 0.0 93.7 0.5 F1 A:SWM501 1.2 75.7 0.5 C2 A:SWM501 1.7 68.3 0.5 F2 A:SWM501 1.8 78.2 0.5 C2 A:SWM501 2.0 69.7 0.5 F2 A:SWM501 2.7 74.2 0.5 F1 A:SWM501 2.7 78.6 0.5 BR1 A:SWM501 2.7 90.8 0.5 C1 A:SWM501 2.9 61.5 0.5 C1 A:SWM501 3.1 60.7 0.5 O A:HOH748 3.3 58.3 1.0 N1 A:SWM501 3.3 55.9 0.5 CB A:GLN75 3.6 72.8 1.0 N1 A:SWM501 3.6 56.0 0.5 NZ A:LYS93 3.6 61.0 1.0 O1 A:SWM501 3.8 61.2 0.5 O1 A:SWM501 4.0 57.6 0.5 N A:GLN75 4.6 66.9 1.0 CE A:LYS93 4.6 56.7 1.0 CA A:GLN75 4.7 66.0 1.0 C3 A:SWM501 4.7 54.9 0.5 OD1 A:ASN194 4.8 65.3 1.0 C3 A:SWM501 5.0 54.2 0.5

Bromine binding site 2 out of 2 in the JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:90.8 occ:0.50 BR1 A:SWM501 0.0 90.8 0.5 F2 A:SWM501 0.7 74.2 0.5 C2 A:SWM501 1.4 69.7 0.5 F1 A:SWM501 1.7 78.6 0.5 C2 A:SWM501 2.0 68.3 0.5 C1 A:SWM501 2.7 61.5 0.5 F1 A:SWM501 2.7 75.7 0.5 F2 A:SWM501 2.7 78.2 0.5 BR1 A:SWM501 2.7 93.7 0.5 C1 A:SWM501 2.8 60.7 0.5 O1 A:SWM501 3.3 57.6 0.5 O A:GLY76 3.3 57.6 1.0 N1 A:SWM501 3.4 55.9 0.5 N A:GLY76 3.5 62.6 1.0 O1 A:SWM501 3.5 61.2 0.5 N1 A:SWM501 3.7 56.0 0.5 CA A:GLY73 3.8 75.9 1.0 N A:GLY73 3.8 76.5 1.0 CB A:GLN75 3.9 72.8 1.0 C A:GLY76 3.9 59.1 1.0 NZ A:LYS93 3.9 61.0 1.0 CE A:LYS93 4.0 56.7 1.0 C A:SER72 4.0 75.8 1.0 N A:GLN75 4.1 66.9 1.0 CA A:GLY76 4.1 57.0 1.0 C A:GLY73 4.1 74.1 1.0 C A:GLN75 4.2 65.0 1.0 O A:SER72 4.2 76.6 1.0 CA A:GLN75 4.3 66.0 1.0 O A:GLY73 4.5 72.3 1.0 C3 A:SWM501 4.6 54.9 0.5 CG2 A:VAL78 4.6 43.9 1.0 N A:ALA74 4.7 79.5 1.0 CA A:SER72 4.7 65.7 1.0 C3 A:SWM501 4.9 54.2 0.5 N A:ILE77 4.9 48.6 1.0 CD A:LYS93 4.9 47.0 1.0

S.Vaas, M.O.Zimmermann, D.Schollmeyer, J.Stahlecker, M.U.Engelhardt, J.Rheinganz, B.Drotleff, M.Olfert, M.Lammerhofer, M.Kramer, T.Stehle, F.M.Boeckler. Principles and Applications of Cf 2 X Moieties As Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37487500
DOI: 10.1021/ACS.JMEDCHEM.3C00634