Chlorine in PDB 6e4f: Crystal Structure of Arq 531 in Complex with the Kinase Domain of Btk

All present enzymatic activity of Crystal Structure of Arq 531 in Complex with the Kinase Domain of Btk:
2.7.10.2;

The structure of Crystal Structure of Arq 531 in Complex with the Kinase Domain of Btk, PDB code: 6e4f was solved by S.Eathiraj, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.15
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	72.485, 104.422, 38.089, 90.00, 90.00, 90.00
R / Rfree (%)	13.1 / 15

The binding sites of Chlorine atom in the Crystal Structure of Arq 531 in Complex with the Kinase Domain of Btk (pdb code 6e4f). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Arq 531 in Complex with the Kinase Domain of Btk, PDB code: 6e4f:

Chlorine binding site 1 out of 1 in the Crystal Structure of Arq 531 in Complex with the Kinase Domain of Btk


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Arq 531 in Complex with the Kinase Domain of Btk within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:15.1 occ:1.00 CL A:HRA701 0.0 15.1 1.0 C9 A:HRA701 1.7 13.1 1.0 C8 A:HRA701 2.6 13.6 1.0 C10 A:HRA701 2.7 13.1 1.0 C11 A:HRA701 3.2 12.7 1.0 C12 A:HRA701 3.3 11.6 1.0 C13 A:HRA701 3.4 11.3 1.0 CB A:LYS430 3.6 17.3 1.0 CB A:ALA428 3.6 11.9 1.0 N A:LYS430 3.6 13.2 1.0 OG1 A:THR474 3.7 15.6 1.0 C A:ALA428 3.8 11.3 1.0 O A:ALA428 3.9 12.6 1.0 C7 A:HRA701 4.0 14.5 1.0 N A:ILE429 4.0 11.2 1.0 O A:ILE472 4.0 14.8 1.0 C A:ILE429 4.0 12.5 1.0 C5 A:HRA701 4.0 14.2 1.0 O3 A:HRA701 4.1 15.6 1.0 CG1 A:VAL416 4.1 15.1 1.0 CA A:LYS430 4.1 14.8 1.0 CG2 A:THR474 4.1 14.8 1.0 N A:HRA701 4.2 11.1 1.0 CA A:ILE429 4.3 12.2 1.0 CA A:ALA428 4.4 11.2 1.0 C15 A:HRA701 4.4 10.9 1.0 CB A:THR474 4.5 13.5 1.0 C6 A:HRA701 4.5 14.9 1.0 O A:ILE429 4.6 14.1 1.0 CG A:LYS430 4.7 21.2 1.0 C16 A:HRA701 4.8 10.7 1.0 N A:THR474 4.8 11.7 1.0 CD A:LYS430 4.8 24.7 1.0 CG2 A:VAL416 5.0 16.5 1.0 C A:ILE472 5.0 13.5 1.0

S.D.Reiff, R.Mantel, L.L.Smith, J.T.Greene, E.M.Muhowski, C.A.Fabian, V.M.Goettl, M.Tran, B.K.Harrington, K.A.Rogers, F.T.Awan, K.Maddocks, L.Andritsos, A.M.Lehman, D.Sampath, R.Lapalombella, S.Eathiraj, G.Abbadessa, B.Schwartz, A.J.Johnson, J.C.Byrd, J.A.Woyach. The Btk Inhibitor Arq 531 Targets Ibrutinib-Resistant Cll and Richter Transformation. Cancer Discov V. 8 1300 2018.
ISSN: ESSN 2159-8290
PubMed: 30093506
DOI: 10.1158/2159-8290.CD-17-1409