Chlorine in PDB 7ovd: Human Soluble Adenylyl Cyclase in Complex with the Inhibitor TDI10229

All present enzymatic activity of Human Soluble Adenylyl Cyclase in Complex with the Inhibitor TDI10229:
4.6.1.1;

The structure of Human Soluble Adenylyl Cyclase in Complex with the Inhibitor TDI10229, PDB code: 7ovd was solved by C.Steegborn, J.Quast, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.39 / 2.20
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	99.177, 99.177, 99.593, 90, 90, 120
R / Rfree (%)	19.9 / 24.3

The binding sites of Chlorine atom in the Human Soluble Adenylyl Cyclase in Complex with the Inhibitor TDI10229 (pdb code 7ovd). 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 Human Soluble Adenylyl Cyclase in Complex with the Inhibitor TDI10229, PDB code: 7ovd:

Chlorine binding site 1 out of 1 in the Human Soluble Adenylyl Cyclase in Complex with the Inhibitor TDI10229


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Soluble Adenylyl Cyclase in Complex with the Inhibitor TDI10229 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:48.8 occ:1.00 CL1 A:1S2501 0.0 48.8 1.0 C06 A:1S2501 1.8 38.9 1.0 N01 A:1S2501 2.7 40.5 1.0 C05 A:1S2501 2.9 37.1 1.0 CE2 A:PHE165 3.2 37.4 1.0 CD2 A:PHE165 3.6 40.3 1.0 CE A:LYS95 3.6 42.8 1.0 N A:VAL167 3.7 37.9 1.0 CA A:LEU166 3.8 37.7 1.0 CD A:LYS95 4.0 42.1 1.0 C A:LEU166 4.1 43.5 1.0 C02 A:1S2501 4.1 38.5 1.0 CB A:LEU94 4.1 37.2 1.0 CG2 A:VAL167 4.1 36.3 1.0 CZ A:PHE165 4.2 45.6 1.0 O A:PHE165 4.2 36.2 1.0 C04 A:1S2501 4.2 36.0 1.0 CD1 A:LEU94 4.2 32.6 1.0 CG A:LYS95 4.3 51.1 1.0 NZ A:LYS95 4.4 40.8 1.0 N A:LEU166 4.4 44.3 1.0 C A:PHE165 4.5 36.2 1.0 CG1 A:VAL167 4.6 46.2 1.0 N03 A:1S2501 4.7 42.2 1.0 CG A:PHE165 4.7 44.1 1.0 CB A:VAL167 4.7 37.9 1.0 CG A:LEU94 4.8 46.7 1.0 CA A:VAL167 4.8 46.0 1.0 CB A:LYS95 4.8 43.4 1.0 CD2 A:LEU166 4.8 45.2 1.0 CD2 A:LEU102 4.9 32.0 1.0

M.Fushimi, H.Buck, M.Balbach, A.Gorovyy, J.Ferreira, T.Rossetti, N.Kaur, L.R.Levin, J.Buck, J.Quast, J.Van Den Heuvel, C.Steegborn, E.Finkin-Groner, S.Kargman, M.Michino, M.A.Foley, M.Miller, N.J.Liverton, D.J.Huggins, P.T.Meinke. Discovery of Tdi-10229: A Potent and Orally Bioavailable Inhibitor of Soluble Adenylyl Cyclase (Sac, ADCY10). Acs Med.Chem.Lett. V. 12 1283 2021.
ISSN: ISSN 1948-5875
PubMed: 34413957
DOI: 10.1021/ACSMEDCHEMLETT.1C00273