Iodine in PDB 4x21: The Map Kinase JNK3 As Target For Halogen Bonding

All present enzymatic activity of The Map Kinase JNK3 As Target For Halogen Bonding:
2.7.11.24;

The structure of The Map Kinase JNK3 As Target For Halogen Bonding, PDB code: 4x21 was solved by A.Lange, F.M.Buettner, M.B.Guenther, M.O.Zimmermann, S.Hennig, S.A.Laufer, T.Stehle, F.Boeckler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.98 / 1.95
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	155.940, 109.840, 43.910, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 22.4

The structure of The Map Kinase JNK3 As Target For Halogen Bonding also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iodine atom in the The Map Kinase JNK3 As Target For Halogen Bonding (pdb code 4x21). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the The Map Kinase JNK3 As Target For Halogen Bonding, PDB code: 4x21:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the The Map Kinase JNK3 As Target For Halogen Bonding


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of The Map Kinase JNK3 As Target For Halogen Bonding within 5.0Å range: probe atom residue distance (Å) B Occ A:I501 b:39.5 occ:0.60 I17 A:3WH501 0.0 39.5 0.6 C16 A:3WH501 2.1 25.8 1.0 C18 A:3WH501 3.0 24.7 1.0 C21 A:3WH501 3.1 30.7 1.0 C15 A:3WH501 3.1 25.4 1.0 SD A:MET146 3.2 37.8 0.7 C20 A:3WH501 3.4 29.2 1.0 CE A:MET146 3.7 44.1 0.6 CB A:MET146 3.8 27.8 1.0 CD2 A:LEU206 3.9 23.7 1.0 CB A:ALA91 4.1 29.3 1.0 CG A:MET146 4.1 28.9 0.9 N19 A:3WH501 4.3 27.8 1.0 N22 A:3WH501 4.3 33.7 1.0 N14 A:3WH501 4.3 26.4 1.0 CG1 A:ILE124 4.4 27.9 1.0 CD1 A:ILE124 4.5 26.0 1.0 C13 A:3WH501 4.7 28.1 1.0 O A:GLU147 4.8 29.8 1.0 O A:HOH736 4.8 52.6 1.0 C24 A:3WH501 4.8 33.2 1.0 CG1 A:VAL78 4.8 27.1 1.0

Iodine binding site 2 out of 2 in the The Map Kinase JNK3 As Target For Halogen Bonding


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of The Map Kinase JNK3 As Target For Halogen Bonding within 5.0Å range: probe atom residue distance (Å) B Occ B:I501 b:38.1 occ:0.60 I17 B:3WH501 0.0 38.1 0.6 C16 B:3WH501 2.1 31.4 1.0 C18 B:3WH501 2.9 26.5 1.0 SD B:MET146 3.1 52.0 0.8 C15 B:3WH501 3.1 34.2 1.0 C21 B:3WH501 3.1 41.3 1.0 C20 B:3WH501 3.5 37.4 1.0 CE B:MET146 3.6 44.3 0.7 CD2 B:LEU206 3.9 32.5 1.0 CB B:MET146 3.9 33.5 1.0 CG B:MET146 4.1 37.0 0.9 CB B:ALA91 4.1 43.2 1.0 N19 B:3WH501 4.2 27.0 1.0 N14 B:3WH501 4.3 33.6 1.0 N22 B:3WH501 4.4 40.7 1.0 CG1 B:ILE124 4.4 44.2 1.0 O B:GLU147 4.6 32.4 1.0 C13 B:3WH501 4.7 32.0 1.0 CD1 B:ILE124 4.7 46.4 1.0 C24 B:3WH501 4.8 40.0 1.0

A.Lange, M.Gunther, F.M.Buttner, M.O.Zimmermann, J.Heidrich, S.Hennig, S.Zahn, C.Schall, A.Sievers-Engler, F.Ansideri, P.Koch, M.Laemmerhofer, T.Stehle, S.A.Laufer, F.M.Boeckler. Targeting the Gatekeeper MET146 of C-Jun N-Terminal Kinase 3 Induces A Bivalent Halogen/Chalcogen Bond. J.Am.Chem.Soc. V. 137 14640 2015.
ISSN: ESSN 1520-5126
PubMed: 26505827
DOI: 10.1021/JACS.5B07090