Bromine in PDB 2zdu: Crystal Structure of Human JNK3 Complexed with An Isoquinolone Inhibitor

All present enzymatic activity of Crystal Structure of Human JNK3 Complexed with An Isoquinolone Inhibitor:
2.7.11.24;

The structure of Crystal Structure of Human JNK3 Complexed with An Isoquinolone Inhibitor, PDB code: 2zdu was solved by S.Sogabe, T.Ohra, F.Itoh, N.Habuka, A.Fujishima, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.94 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.956, 70.267, 107.947, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Bromine atom in the Crystal Structure of Human JNK3 Complexed with An Isoquinolone Inhibitor (pdb code 2zdu). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Human JNK3 Complexed with An Isoquinolone Inhibitor, PDB code: 2zdu:

Bromine binding site 1 out of 1 in the Crystal Structure of Human JNK3 Complexed with An Isoquinolone Inhibitor


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 Human JNK3 Complexed with An Isoquinolone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br901 b:58.3 occ:1.00 BR14 A:446901 0.0 58.3 1.0 C1 A:446901 1.9 32.5 1.0 C6 A:446901 2.9 31.5 1.0 C2 A:446901 2.9 29.1 1.0 SD A:MET146 3.8 32.9 1.0 CG A:MET146 3.9 30.4 1.0 CB A:MET146 4.1 24.6 1.0 CD2 A:LEU206 4.2 13.1 1.0 C3 A:446901 4.3 30.1 1.0 CE A:LYS93 4.3 37.7 1.0 C5 A:446901 4.3 30.7 1.0 NZ A:LYS93 4.4 42.8 1.0 CB A:LYS93 4.4 23.4 1.0 CD A:LYS93 4.5 33.4 1.0 CD1 A:LEU206 4.6 6.1 1.0 CB A:ALA91 4.6 29.1 1.0 CG1 A:VAL78 4.7 21.9 1.0 C4 A:446901 4.8 25.0 1.0 CG A:LEU206 4.9 16.8 1.0 CG2 A:VAL78 4.9 17.4 1.0

Y.Asano, S.Kitamura, T.Ohra, K.Aso, H.Igata, T.Tamura, T.Kawamoto, T.Tanaka, S.Sogabe, S.Matsumoto, M.Yamaguchi, H.Kimura, F.Itoh. Discovery, Synthesis and Biological Evaluation of Isoquinolones As Novel and Highly Selective Jnk Inhibitors (1) Bioorg.Med.Chem. V. 16 4715 2008.
ISSN: ISSN 0968-0896
PubMed: 18313304
DOI: 10.1016/J.BMC.2008.02.027