Chlorine in PDB 8b75: Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with the Inhibitor Tdi-011861

Enzymatic activity of Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with the Inhibitor Tdi-011861

All present enzymatic activity of Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with the Inhibitor Tdi-011861:
4.6.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with the Inhibitor Tdi-011861, PDB code: 8b75 was solved by C.Steegborn, M.Kehr, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.94 / 1.82
Space group P 63
Cell size a, b, c (Å), α, β, γ (°) 100.131, 100.131, 97.889, 90, 90, 120
R / Rfree (%) 20.3 / 24.6

Other elements in 8b75:

The structure of Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with the Inhibitor Tdi-011861 also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with the Inhibitor Tdi-011861 (pdb code 8b75). 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 Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with the Inhibitor Tdi-011861, PDB code: 8b75:

Chlorine binding site 1 out of 1 in 8b75

Go back to Chlorine Binding Sites List in 8b75
Chlorine binding site 1 out of 1 in the Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with the Inhibitor Tdi-011861


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 in Complex with the Inhibitor Tdi-011861 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:23.6
occ:1.00
 CL6 A:PJU501 0.0 23.6 1.0
C6 A:PJU501 1.7 21.3 1.0
N1 A:PJU501 2.6 21.3 1.0
C5 A:PJU501 2.7 23.0 1.0
CE2 A:PHE165 3.3 24.1 1.0
N A:VAL167 3.6 20.3 1.0
CE A:LYS95 3.6 25.3 1.0
CD2 A:PHE165 3.7 24.5 1.0
CA A:LEU166 3.7 20.2 1.0
C2 A:PJU501 3.9 22.8 1.0
C A:LEU166 3.9 22.3 1.0
C4 A:PJU501 4.0 23.3 1.0
CG2 A:VAL167 4.0 22.4 1.0
O A:PHE165 4.1 19.6 1.0
CD1 A:LEU94 4.1 20.6 1.0
CD A:LYS95 4.1 25.8 1.0
CG A:LYS95 4.2 26.8 1.0
CZ A:PHE165 4.2 23.6 1.0
CB A:LEU94 4.2 19.8 1.0
N A:LEU166 4.4 18.6 1.0
N3 A:PJU501 4.4 21.9 1.0
C A:PHE165 4.5 19.8 1.0
NZ A:LYS95 4.5 26.7 1.0
CA A:VAL167 4.7 21.8 1.0
CG A:LEU94 4.7 19.0 1.0
CB A:VAL167 4.7 21.7 1.0
CG A:PHE165 4.7 21.8 1.0
CD2 A:LEU166 4.8 19.2 1.0
CD2 A:LEU102 4.8 20.6 1.0
CG1 A:VAL167 4.9 21.1 1.0
O A:LEU166 4.9 24.5 1.0
NBH A:PJU501 4.9 22.1 1.0
CB A:LEU166 4.9 21.1 1.0

Reference:

M.Miller, T.Rossetti, J.Ferreira, L.Ghanem, M.Balbach, N.Kaur, L.R.Levin, J.Buck, M.Kehr, S.Coquille, J.Van Den Heuvel, C.Steegborn, M.Fushimi, E.Finkin-Groner, R.W.Myers, S.Kargman, N.J.Liverton, D.J.Huggins, P.T.Meinke. Design, Synthesis, and Pharmacological Evaluation of Second-Generation Soluble Adenylyl Cyclase (Sac, ADCY10) Inhibitors with Slow Dissociation Rates. J.Med.Chem. V. 65 15208 2022.
ISSN: ISSN 0022-2623
PubMed: 36346696
DOI: 10.1021/ACS.JMEDCHEM.2C01133
Page generated: Tue Jul 30 07:02:15 2024

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