Chlorine in PDB 8cot: Complex of Human Soluble Adenylyl Cyclase 10 Catalytic Core with Inhibitor Tdi-10962

All present enzymatic activity of Complex of Human Soluble Adenylyl Cyclase 10 Catalytic Core with Inhibitor Tdi-10962:
4.6.1.1;

The structure of Complex of Human Soluble Adenylyl Cyclase 10 Catalytic Core with Inhibitor Tdi-10962, PDB code: 8cot was solved by C.Steegborn, M.Fushimi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.67 / 2.10
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	99.314, 99.314, 98.854, 90, 90, 120
R / Rfree (%)	19.2 / 23.2

The binding sites of Chlorine atom in the Complex of Human Soluble Adenylyl Cyclase 10 Catalytic Core with Inhibitor Tdi-10962 (pdb code 8cot). 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 Complex of Human Soluble Adenylyl Cyclase 10 Catalytic Core with Inhibitor Tdi-10962, PDB code: 8cot:

Chlorine binding site 1 out of 1 in the Complex of Human Soluble Adenylyl Cyclase 10 Catalytic Core with Inhibitor Tdi-10962


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Complex of Human Soluble Adenylyl Cyclase 10 Catalytic Core with Inhibitor Tdi-10962 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:41.4 occ:1.00 CL29 A:VBB501 0.0 41.4 1.0 C06 A:VBB501 1.8 37.5 1.0 N01 A:VBB501 2.7 38.0 1.0 C05 A:VBB501 2.9 36.8 1.0 CE2 A:PHE165 3.2 39.6 1.0 CD2 A:PHE165 3.6 41.3 1.0 CE A:LYS95 3.7 48.3 1.0 N A:VAL167 3.7 29.6 1.0 CG2 A:VAL167 3.8 38.1 1.0 CA A:LEU166 3.9 35.3 1.0 CB A:LEU94 4.0 29.4 1.0 CZ A:PHE165 4.0 37.2 1.0 C A:LEU166 4.1 34.8 1.0 C02 A:VBB501 4.1 40.9 1.0 CD1 A:LEU94 4.1 32.4 1.0 CD A:LYS95 4.1 47.5 1.0 C04 A:VBB501 4.2 39.3 1.0 O A:PHE165 4.2 33.7 1.0 CG A:LYS95 4.5 45.9 1.0 NZ A:LYS95 4.5 51.6 1.0 N A:LEU166 4.5 35.7 1.0 CD2 A:LEU102 4.6 35.6 1.0 C A:PHE165 4.6 34.5 1.0 CB A:VAL167 4.6 31.7 1.0 CG A:LEU94 4.7 31.8 1.0 CG1 A:VAL167 4.7 30.9 1.0 N03 A:VBB501 4.7 39.6 1.0 CG A:PHE165 4.7 41.4 1.0 CB A:LYS95 4.8 38.0 1.0 CA A:VAL167 4.8 29.6 1.0 C A:LEU94 5.0 29.0 1.0 O A:LEU166 5.0 40.2 1.0

S.Sun, M.Fushimi, T.Rossetti, N.Kaur, J.Ferreira, M.Miller, J.Quast, J.Van Den Heuvel, C.Steegborn, L.R.Levin, J.Buck, R.W.Myers, S.Kargman, N.Liverton, P.T.Meinke, D.J.Huggins. Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led By Free Energy Perturbation. J.Chem.Inf.Model. 2023.
ISSN: ESSN 1549-960X
PubMed: 37060320
DOI: 10.1021/ACS.JCIM.2C01577