Chlorine in PDB 8co7: Crystal Structure of Human Soluble Adenylyl Cyclase (Sac) in Complex with Inhibitor Tdi-09066

All present enzymatic activity of Crystal Structure of Human Soluble Adenylyl Cyclase (Sac) in Complex with Inhibitor Tdi-09066:
4.6.1.1;

The structure of Crystal Structure of Human Soluble Adenylyl Cyclase (Sac) in Complex with Inhibitor Tdi-09066, PDB code: 8co7 was solved by C.Steegborn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.50 / 1.90
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	99.291, 99.291, 99.403, 90, 90, 120
R / Rfree (%)	19.1 / 23.4

The binding sites of Chlorine atom in the Crystal Structure of Human Soluble Adenylyl Cyclase (Sac) in Complex with Inhibitor Tdi-09066 (pdb code 8co7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Soluble Adenylyl Cyclase (Sac) in Complex with Inhibitor Tdi-09066, PDB code: 8co7:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human Soluble Adenylyl Cyclase (Sac) in Complex with Inhibitor Tdi-09066


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Soluble Adenylyl Cyclase (Sac) in Complex with Inhibitor Tdi-09066 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:24.6 occ:1.00 CL20 A:V9E501 0.0 24.6 1.0 C16 A:V9E501 1.7 26.4 1.0 N11 A:V9E501 2.7 25.3 1.0 C15 A:V9E501 2.8 25.6 1.0 HE2 A:PHE165 2.8 35.0 1.0 H151 A:V9E501 2.9 30.7 1.0 HG22 A:VAL167 3.0 30.9 1.0 HA A:LEU166 3.1 34.5 1.0 HE3 A:LYS95 3.2 36.7 1.0 HB3 A:LEU94 3.2 26.8 1.0 H A:VAL167 3.3 32.7 1.0 CE2 A:PHE165 3.3 29.1 1.0 HD13 A:LEU94 3.4 28.2 1.0 HG3 A:LYS95 3.4 35.4 1.0 HD2 A:PHE165 3.5 35.1 1.0 CD2 A:PHE165 3.7 29.3 1.0 HD2 A:LYS95 3.7 36.5 1.0 N A:VAL167 3.8 27.3 1.0 HD23 A:LEU102 3.9 36.0 1.0 CA A:LEU166 3.9 28.8 1.0 CE A:LYS95 4.0 30.6 1.0 HG13 A:VAL167 4.0 29.1 1.0 CG2 A:VAL167 4.0 25.8 1.0 HZ2 A:LYS95 4.0 38.7 1.0 CB A:LEU94 4.1 22.3 1.0 C12 A:V9E501 4.1 25.9 1.0 HB2 A:LEU94 4.1 26.8 1.0 HD12 A:LEU94 4.1 28.2 1.0 C A:LEU166 4.1 29.4 1.0 C14 A:V9E501 4.1 25.9 1.0 CD A:LYS95 4.1 30.4 1.0 O A:PHE165 4.1 23.9 1.0 CD1 A:LEU94 4.1 23.5 1.0 CG A:LYS95 4.2 29.5 1.0 CZ A:PHE165 4.2 30.2 1.0 HD23 A:LEU166 4.2 40.1 1.0 HB2 A:LYS95 4.2 34.1 1.0 HZ A:PHE165 4.4 36.3 1.0 HG21 A:VAL167 4.4 30.9 1.0 HG23 A:VAL167 4.4 30.9 1.0 NZ A:LYS95 4.5 32.2 1.0 N A:LEU166 4.5 26.2 1.0 C A:PHE165 4.6 25.5 1.0 N13 A:V9E501 4.6 26.0 1.0 CG A:LEU94 4.7 23.3 1.0 HZ1 A:LYS95 4.7 38.7 1.0 CB A:VAL167 4.7 25.0 1.0 CG1 A:VAL167 4.7 24.2 1.0 HE2 A:LYS95 4.7 36.7 1.0 CB A:LYS95 4.8 28.4 1.0 CD2 A:LEU102 4.8 30.0 1.0 CG A:PHE165 4.8 28.1 1.0 HD22 A:LEU94 4.8 27.1 1.0 CA A:VAL167 4.8 26.4 1.0 C A:LEU94 4.9 23.7 1.0 HD22 A:LEU102 4.9 36.0 1.0 HD11 A:LEU94 4.9 28.2 1.0 HG2 A:LYS95 5.0 35.4 1.0 HB3 A:LEU166 5.0 38.8 1.0 HD21 A:LEU102 5.0 36.0 1.0 O A:LEU166 5.0 30.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human Soluble Adenylyl Cyclase (Sac) in Complex with Inhibitor Tdi-09066


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Soluble Adenylyl Cyclase (Sac) in Complex with Inhibitor Tdi-09066 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl519 b:58.5 occ:1.00 H A:GLN409 2.9 41.1 1.0 HG22 A:THR55 3.1 65.2 0.6 HA2 A:GLY408 3.4 40.4 1.0 O A:HOH625 3.4 30.2 1.0 HE2 A:PHE392 3.7 42.5 0.7 N A:GLN409 3.7 34.2 1.0 HA3 A:GLY408 3.8 40.4 1.0 OE2 A:GLU56 3.8 83.1 1.0 HB3 A:GLN409 3.9 60.4 1.0 CG2 A:THR55 4.0 54.3 0.6 CA A:GLY408 4.0 33.6 1.0 HG21 A:THR55 4.0 65.2 0.6 HB2 A:GLN409 4.0 60.4 1.0 O A:ILE390 4.1 31.6 1.0 HD2 A:PHE392 4.3 39.1 0.7 HB A:THR55 4.3 68.0 0.4 CB A:GLN409 4.3 50.4 1.0 CE2 A:PHE392 4.4 35.4 0.7 C A:GLY408 4.4 32.6 1.0 HA A:GLU56 4.4 75.0 1.0 HG23 A:THR55 4.4 65.2 0.6 HB3 A:SER59 4.6 74.6 1.0 CD A:GLU56 4.6 81.8 1.0 HA A:VAL391 4.6 36.0 0.6 O A:THR55 4.6 51.2 1.0 CA A:GLN409 4.7 38.1 1.0 OG A:SER59 4.7 63.6 1.0 HA A:VAL391 4.7 35.9 0.4 CD2 A:PHE392 4.7 32.6 0.7 OG1 A:THR55 4.8 56.6 0.4 HB A:THR55 4.9 68.0 0.6 HG2 A:GLU56 4.9 90.2 1.0 H A:LYS410 4.9 35.6 1.0 C A:THR55 5.0 55.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human Soluble Adenylyl Cyclase (Sac) in Complex with Inhibitor Tdi-09066


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Soluble Adenylyl Cyclase (Sac) in Complex with Inhibitor Tdi-09066 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl520 b:67.9 occ:1.00 H A:LYS256 2.7 32.9 1.0 O A:LYS256 3.0 26.3 1.0 HD22 A:LEU255 3.2 39.3 1.0 HB2 A:ASP258 3.4 40.2 1.0 N A:LYS256 3.5 27.4 1.0 HD23 A:LEU261 3.5 33.6 1.0 HA A:LEU255 3.7 35.0 1.0 HB3 A:LEU255 3.7 34.9 1.0 HD23 A:LEU255 3.8 39.3 1.0 HB3 A:ASP258 3.9 40.2 1.0 CD2 A:LEU255 3.9 32.8 1.0 C A:LYS256 4.0 28.1 1.0 HD22 A:LEU261 4.0 33.6 1.0 HD13 A:ILE13 4.0 29.6 1.0 HB2 A:LYS256 4.0 40.9 1.0 CB A:ASP258 4.0 33.5 1.0 OD2 A:ASP258 4.2 37.8 1.0 CD2 A:LEU261 4.2 28.0 1.0 CA A:LYS256 4.2 28.8 1.0 CA A:LEU255 4.3 29.2 1.0 C A:LEU255 4.3 27.2 1.0 CB A:LEU255 4.4 29.1 1.0 HD21 A:LEU261 4.5 33.6 1.0 HD21 A:LEU255 4.6 39.3 1.0 CB A:LYS256 4.6 34.1 1.0 CG A:ASP258 4.6 36.3 1.0 HD11 A:ILE13 4.7 29.6 1.0 O A:HOH808 4.8 122.6 1.0 CG A:LEU255 4.8 30.8 1.0 CD1 A:ILE13 4.8 24.7 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. V. 63 2828 2023.
ISSN: ESSN 1549-960X
PubMed: 37060320
DOI: 10.1021/ACS.JCIM.2C01577