Chlorine in PDB 8fp1: Pkceta Kinase Domain in Complex with Compound 2

All present enzymatic activity of Pkceta Kinase Domain in Complex with Compound 2:
2.7.11.13;

The structure of Pkceta Kinase Domain in Complex with Compound 2, PDB code: 8fp1 was solved by E.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.00 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.34, 78.07, 93.14, 90, 90, 90
R / Rfree (%)	19.8 / 23.4

The binding sites of Chlorine atom in the Pkceta Kinase Domain in Complex with Compound 2 (pdb code 8fp1). 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 Pkceta Kinase Domain in Complex with Compound 2, PDB code: 8fp1:

Chlorine binding site 1 out of 1 in the Pkceta Kinase Domain in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pkceta Kinase Domain in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9000 b:24.5 occ:1.00 CL1 A:XXF9000 0.0 24.5 1.0 C15 A:XXF9000 1.8 20.9 1.0 N5 A:XXF9000 2.8 19.4 1.0 C14 A:XXF9000 2.8 19.1 1.0 O A:HOH9170 3.2 21.4 1.0 C17 A:XXF9000 3.2 20.9 1.0 C16 A:XXF9000 3.3 20.1 1.0 CE A:MET433 3.5 31.2 1.0 CG2 A:THR417 3.5 21.9 1.0 SD A:MET433 3.6 31.1 1.0 CB A:THR417 3.7 21.5 1.0 OG1 A:THR417 3.9 23.1 1.0 CB A:MET433 3.9 20.7 1.0 C2 A:XXF9000 4.0 18.2 1.0 C3 A:XXF9000 4.0 18.1 1.0 O A:GLU434 4.3 19.5 1.0 CB A:ALA496 4.4 17.1 1.0 C18 A:XXF9000 4.4 21.4 1.0 CG A:MET433 4.4 25.0 1.0 C21 A:XXF9000 4.5 20.3 1.0 CB A:ALA382 4.7 19.4 1.0 O A:HOH9106 4.7 41.9 1.0 CD1 A:LEU486 4.8 24.1 1.0

R.A.Gallego, L.Bernier, H.Chen, S.Cho-Schultz, L.Chung, M.Collins, M.Del Bel, J.Elleraas, C.Costa Jones, C.N.Cronin, M.Edwards, X.Fang, T.Fisher, M.He, J.Hoffman, R.Huo, M.Jalaie, E.Johnson, T.W.Johnson, R.S.Kania, M.Kraus, J.Lafontaine, P.Le, T.Liu, M.Maestre, J.Matthews, M.Mctigue, N.Miller, Q.Mu, X.Qin, S.Ren, P.Richardson, A.Rohner, N.Sach, L.Shao, G.Smith, R.Su, B.Sun, S.Timofeevski, P.Tran, S.Wang, W.Wang, R.Zhou, J.Zhu, S.K.Nair. Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 36940470
DOI: 10.1021/ACS.JMEDCHEM.2C02038