Chlorine in PDB 7ssb: Co-Structure of PKG1 Regulatory Domain with Compound 33

All present enzymatic activity of Co-Structure of PKG1 Regulatory Domain with Compound 33:
2.7.11.12;

The structure of Co-Structure of PKG1 Regulatory Domain with Compound 33, PDB code: 7ssb was solved by T.O.Fischmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.20 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	56.394, 80.656, 63.222, 90, 90, 90
R / Rfree (%)	21 / 22.5

The binding sites of Chlorine atom in the Co-Structure of PKG1 Regulatory Domain with Compound 33 (pdb code 7ssb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Co-Structure of PKG1 Regulatory Domain with Compound 33, PDB code: 7ssb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Co-Structure of PKG1 Regulatory Domain with Compound 33


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Structure of PKG1 Regulatory Domain with Compound 33 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9901 b:20.1 occ:1.00 CL37 A:B4I9901 0.0 20.1 1.0 C32 A:B4I9901 1.7 13.1 1.0 C31 A:B4I9901 2.7 12.9 1.0 C33 A:B4I9901 2.7 13.2 1.0 CD1 A:LEU248 3.5 11.9 1.0 CG2 A:ILE331 3.6 8.6 1.0 CD2 A:PHE273 3.7 6.8 1.0 CE2 A:PHE273 3.8 10.1 1.0 C34 A:B4I9901 4.0 10.6 1.0 C30 A:B4I9901 4.0 10.0 1.0 CD2 A:LEU248 4.0 12.5 1.0 CG A:LEU248 4.4 11.4 1.0 C35 A:B4I9901 4.5 13.4 1.0 CE1 A:PHE237 4.5 12.4 1.0 CB A:ILE331 4.7 8.3 1.0 CD1 A:PHE336 4.7 10.8 1.0 CD1 A:ILE331 4.7 10.3 1.0 CD1 A:ILE275 4.7 10.8 1.0 CD2 A:LEU252 4.8 9.9 1.0 CZ A:PHE237 4.9 11.9 1.0 CG A:PHE273 4.9 5.5 1.0 CE1 A:PHE336 5.0 10.9 1.0

Chlorine binding site 2 out of 2 in the Co-Structure of PKG1 Regulatory Domain with Compound 33


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Structure of PKG1 Regulatory Domain with Compound 33 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9901 b:19.7 occ:1.00 CL36 A:B4I9901 0.0 19.7 1.0 C34 A:B4I9901 1.7 10.6 1.0 C33 A:B4I9901 2.7 13.2 1.0 C35 A:B4I9901 2.7 13.4 1.0 C1 A:B4I9901 3.7 16.7 1.0 C6 A:B4I9901 3.9 16.2 1.0 C32 A:B4I9901 4.0 13.1 1.0 C30 A:B4I9901 4.0 10.0 1.0 CD1 A:LEU240 4.0 21.9 1.0 CD2 A:LEU240 4.2 20.9 1.0 C2 A:B4I9901 4.2 14.6 1.0 CD1 A:ILE340 4.4 25.4 1.0 C31 A:B4I9901 4.5 12.9 1.0 C5 A:B4I9901 4.5 14.2 1.0 CE1 A:PHE336 4.7 10.9 1.0 CG A:LEU240 4.8 21.0 1.0 C3 A:B4I9901 4.8 12.1 1.0 C4 A:B4I9901 5.0 12.2 1.0

V.W.Mak, A.M.Patel, R.Yen, J.Hanisak, Y.H.Lim, J.Bao, R.Zheng, W.M.Seganish, Y.Yu, D.R.Healy, A.Ogawa, Z.Ren, A.Soriano, G.P.Ermakov, M.Beaumont, E.Metwally, A.C.Cheng, A.Verras, T.Fischmann, M.Zebisch, H.L.Silvestre, P.A.Mcewan, J.Barker, P.Rearden, T.J.Greshock. Optimization and Mechanistic Investigations of Novel Allosteric Activators of PKG1 Alpha. J.Med.Chem. V. 65 10318 2022.
ISSN: ISSN 0022-2623
PubMed: 35878399
DOI: 10.1021/ACS.JMEDCHEM.1C02109