Chlorine in PDB 7pig: Protein Kinase A Catalytic Subunit in Complex with PKI5-24 and EN088

All present enzymatic activity of Protein Kinase A Catalytic Subunit in Complex with PKI5-24 and EN088:
2.7.11.11;

The structure of Protein Kinase A Catalytic Subunit in Complex with PKI5-24 and EN088, PDB code: 7pig was solved by S.Glinca, J.M.Mueller, M.Ruf, S.Merkl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.48 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.851, 71.643, 109.355, 90, 90, 90
R / Rfree (%)	12.8 / 15.4

The binding sites of Chlorine atom in the Protein Kinase A Catalytic Subunit in Complex with PKI5-24 and EN088 (pdb code 7pig). 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 Protein Kinase A Catalytic Subunit in Complex with PKI5-24 and EN088, PDB code: 7pig:

Chlorine binding site 1 out of 1 in the Protein Kinase A Catalytic Subunit in Complex with PKI5-24 and EN088


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Protein Kinase A Catalytic Subunit in Complex with PKI5-24 and EN088 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:26.7 occ:1.00 CL A:7QR401 0.0 26.7 1.0 C10 A:7QR401 1.7 19.2 1.0 C11 A:7QR401 2.7 17.5 1.0 C3 A:7QR401 2.7 18.2 1.0 HE1 A:PHE327 2.9 24.6 1.0 C12 A:7QR401 2.9 18.3 1.0 C4 A:7QR401 3.0 19.3 1.0 HD11 A:LEU173 3.3 23.8 1.0 HB3 A:LEU49 3.3 26.5 1.0 HD13 A:LEU49 3.4 27.1 1.0 CE1 A:PHE327 3.5 20.5 1.0 N2 A:7QR401 3.5 19.1 1.0 HG11 A:VAL57 3.7 23.6 1.0 HB2 A:LEU49 3.7 26.5 1.0 HD13 A:LEU173 3.7 23.8 1.0 O A:HOH524 3.8 28.8 1.0 HZ A:PHE327 3.8 24.6 1.0 C2 A:7QR401 4.0 19.5 1.0 HD21 A:LEU173 4.0 27.0 1.0 C A:7QR401 4.0 18.5 1.0 CD1 A:LEU173 4.0 19.8 1.0 CB A:LEU49 4.0 22.1 1.0 CZ A:PHE327 4.0 20.5 1.0 HD12 A:LEU49 4.0 27.1 1.0 CD1 A:LEU49 4.1 22.6 1.0 C5 A:7QR401 4.2 21.2 1.0 HG12 A:VAL57 4.3 23.6 1.0 CD1 A:PHE327 4.4 21.3 1.0 HD22 A:LEU173 4.4 27.0 1.0 CG1 A:VAL57 4.4 19.7 1.0 HB A:VAL57 4.5 22.7 1.0 C1 A:7QR401 4.5 19.4 1.0 HD1 A:PHE327 4.5 25.5 1.0 O A:HOH508 4.6 39.5 1.0 CD2 A:LEU173 4.6 22.5 1.0 HD12 A:LEU173 4.6 23.8 1.0 HB1 A:ALA70 4.6 22.1 1.0 CG A:LEU49 4.6 22.3 1.0 HD22 A:LEU49 4.8 30.2 1.0 O A:LEU49 4.8 28.4 1.0 HD11 A:LEU49 4.9 27.1 1.0 HG21 A:VAL57 4.9 23.9 1.0 CG A:LEU173 4.9 18.4 1.0 CB A:VAL57 5.0 18.9 1.0 HB2 A:ALA70 5.0 22.1 1.0

J.Muller, R.Klein, O.Tarkhanova, A.Gryniukova, P.Borysko, S.Merkl, M.Ruf, A.Neumann, M.Gastreich, Y.S.Moroz, G.Klebe, S.Glinca. Magnet For the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem. V. 65 15663 2022.
ISSN: ISSN 0022-2623
PubMed: 36069712
DOI: 10.1021/ACS.JMEDCHEM.2C00813