Bromine in PDB 7yc9: Co-Crystal Structure of Btk Kinase Domain with Inhibitor

All present enzymatic activity of Co-Crystal Structure of Btk Kinase Domain with Inhibitor:
2.7.10.2;

The structure of Co-Crystal Structure of Btk Kinase Domain with Inhibitor, PDB code: 7yc9 was solved by X.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.47 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.232, 58.177, 95.258, 90, 90, 90
R / Rfree (%)	16.6 / 18.7

The binding sites of Bromine atom in the Co-Crystal Structure of Btk Kinase Domain with Inhibitor (pdb code 7yc9). 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 Co-Crystal Structure of Btk Kinase Domain with Inhibitor, PDB code: 7yc9:

Bromine binding site 1 out of 1 in the Co-Crystal Structure of Btk Kinase Domain with Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Co-Crystal Structure of Btk Kinase Domain with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br701 b:11.8 occ:0.25 BR A:IS4701 0.0 11.8 0.2 C A:IS4701 1.9 8.0 1.0 C1 A:IS4701 2.8 9.3 1.0 C21 A:IS4701 2.8 8.3 1.0 O A:IS4701 2.9 12.3 1.0 O3 A:IS4701 3.0 7.3 1.0 CB A:PHE540 3.5 8.8 1.0 CD2 A:PHE540 3.6 10.3 1.0 CG A:PHE540 3.7 9.2 1.0 O A:HOH936 3.9 3.4 1.0 CG2 A:ILE472 4.0 8.0 1.0 OG A:SER538 4.1 11.8 0.8 C3 A:IS4701 4.1 8.8 1.0 C20 A:IS4701 4.1 8.6 1.0 CE A:LYS430 4.2 8.8 1.0 CD1 A:ILE472 4.3 10.2 1.0 CD A:LYS430 4.3 8.0 1.0 C2 A:IS4701 4.3 13.0 1.0 CG2 A:THR474 4.4 9.2 1.0 C22 A:IS4701 4.4 7.5 1.0 CE2 A:PHE540 4.5 12.3 1.0 C4 A:IS4701 4.6 6.3 1.0 CD1 A:PHE540 4.7 7.7 1.0 CG1 A:ILE472 4.7 8.1 1.0 CE A:MET449 4.8 15.1 1.0 CB A:LYS430 5.0 7.9 1.0 CA A:PHE540 5.0 8.0 1.0

Y.Guo, N.Hu, Y.Liu, W.Zhang, D.Yu, G.Shi, B.Zhang, L.Yin, M.Wei, X.Yuan, L.Luo, F.Wang, X.Song, L.Xin, Q.Wei, Y.Li, Y.Guo, S.Chen, T.Zhang, S.Zhang, X.Zhou, C.Zhang, D.Su, J.Liu, Z.Cheng, J.Zhang, H.Xing, H.Sun, X.Li, Y.Zhao, M.He, Y.Wu, Y.Guo, X.Sun, A.Tian, C.Zhou, S.Young, X.Liu, L.Wang, Z.Wang. Discovery of Bgb-8035, A Highly Selective Covalent Inhibitor of Bruton'S Tyrosine Kinase For B-Cell Malignancies and Autoimmune Diseases. J.Med.Chem. V. 66 4025 2023.
ISSN: ISSN 0022-2623
PubMed: 36912866
DOI: 10.1021/ACS.JMEDCHEM.2C01938