Chlorine in PDB 5d0r: Crystal Structure of Human Soluble Adenylyl Cyclase with the Inhibitor Bithionol

All present enzymatic activity of Crystal Structure of Human Soluble Adenylyl Cyclase with the Inhibitor Bithionol:
4.6.1.1;

The structure of Crystal Structure of Human Soluble Adenylyl Cyclase with the Inhibitor Bithionol, PDB code: 5d0r was solved by S.Kleinboelting, C.Steegborn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	86.23 / 2.24
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	99.403, 99.403, 99.978, 90.00, 90.00, 120.00
R / Rfree (%)	17.7 / 24.4

The binding sites of Chlorine atom in the Crystal Structure of Human Soluble Adenylyl Cyclase with the Inhibitor Bithionol (pdb code 5d0r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Soluble Adenylyl Cyclase with the Inhibitor Bithionol, PDB code: 5d0r:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human Soluble Adenylyl Cyclase with the Inhibitor Bithionol


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 with the Inhibitor Bithionol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:42.6 occ:1.00 CLAE A:B1T501 0.0 42.6 1.0 CAN A:B1T501 1.8 42.3 1.0 CAG A:B1T501 2.8 41.6 1.0 CAP A:B1T501 2.9 41.2 1.0 OAA A:B1T501 3.2 37.2 1.0 NZ A:LYS95 3.4 32.5 1.0 CE A:LYS95 3.4 33.6 1.0 N A:VAL167 3.7 25.0 1.0 CD A:LYS95 3.9 32.4 1.0 CD2 A:LEU166 3.9 23.8 1.0 CG2 A:VAL167 3.9 25.9 1.0 O A:VAL167 4.0 24.1 1.0 CA A:LEU166 4.1 23.9 1.0 CAL A:B1T501 4.1 41.6 1.0 CB A:LEU166 4.3 25.1 1.0 CAR A:B1T501 4.3 42.5 1.0 N A:MET337 4.4 34.9 1.0 C A:LEU166 4.5 24.6 1.0 CG A:MET337 4.6 41.6 1.0 CB A:MET337 4.6 38.5 1.0 CA A:VAL167 4.6 24.3 1.0 CD2 A:LEU102 4.6 23.4 1.0 CAI A:B1T501 4.7 42.5 1.0 C A:VAL167 4.7 24.8 1.0 CG A:LEU166 4.8 24.1 1.0 CB A:VAL167 4.9 25.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Soluble Adenylyl Cyclase with the Inhibitor Bithionol


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 with the Inhibitor Bithionol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:42.3 occ:1.00 CLAC A:B1T501 0.0 42.3 1.0 CAL A:B1T501 1.8 41.6 1.0 CAI A:B1T501 2.7 42.5 1.0 CAG A:B1T501 2.8 41.6 1.0 CG1 A:VAL175 3.2 27.0 1.0 CG1 A:VAL172 3.5 31.4 1.0 CG A:ARG176 3.6 45.0 1.0 CD1 A:LEU102 3.7 24.2 1.0 O A:VAL172 3.8 30.0 1.0 CD2 A:LEU102 3.9 23.4 1.0 CAR A:B1T501 4.0 42.5 1.0 CAN A:B1T501 4.1 42.3 1.0 NH1 A:ARG176 4.2 60.5 1.0 CD A:ARG176 4.3 49.3 1.0 CG A:LEU102 4.4 23.5 1.0 C A:VAL172 4.6 29.9 1.0 CD2 A:PHE45 4.6 36.7 1.0 CA A:VAL172 4.6 29.3 1.0 CAP A:B1T501 4.6 41.2 1.0 CB A:VAL172 4.7 29.0 1.0 CE2 A:PHE45 4.7 39.5 1.0 N A:ARG176 4.7 32.5 1.0 CB A:VAL175 4.7 27.7 1.0 CG A:PHE45 4.9 32.8 1.0 CZ A:ARG176 4.9 59.0 1.0 CB A:ARG176 5.0 39.5 1.0 NE A:ARG176 5.0 53.2 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Soluble Adenylyl Cyclase with the Inhibitor Bithionol


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 with the Inhibitor Bithionol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:32.0 occ:1.00 CLAD A:B1T501 0.0 32.0 1.0 CAM A:B1T501 1.8 38.2 1.0 CAH A:B1T501 2.7 41.1 1.0 CAJ A:B1T501 2.8 36.7 1.0 O A:LYS95 3.4 19.8 1.0 N A:LEU102 3.6 23.2 1.0 C A:LYS95 3.6 22.2 1.0 CA A:LEU101 3.7 25.5 1.0 CB A:LEU102 3.9 22.5 1.0 C A:LEU101 3.9 24.9 1.0 CB A:LYS95 3.9 26.9 1.0 O A:ALA100 4.0 29.5 1.0 CAO A:B1T501 4.0 48.7 1.0 CAS A:B1T501 4.1 39.0 1.0 CA A:PHE96 4.1 22.3 1.0 C A:PHE96 4.1 25.3 1.0 N A:PHE96 4.1 21.0 1.0 CE1 A:PHE45 4.1 37.7 1.0 N A:ALA97 4.1 28.9 1.0 N A:LEU101 4.2 26.9 1.0 C A:ALA100 4.2 30.7 1.0 CG A:LYS95 4.3 31.8 1.0 CA A:LEU102 4.4 22.3 1.0 CA A:LYS95 4.4 24.2 1.0 CD A:LYS95 4.5 32.4 1.0 CAQ A:B1T501 4.6 43.4 1.0 O A:PHE96 4.7 25.5 1.0 O A:LEU101 4.7 23.0 1.0 CB A:ALA100 4.8 33.5 1.0 CD1 A:PHE45 4.8 34.7 1.0 CB A:ALA97 4.9 37.2 1.0 CB A:LEU101 5.0 27.2 1.0 CZ A:PHE45 5.0 37.7 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Soluble Adenylyl Cyclase with the Inhibitor Bithionol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Soluble Adenylyl Cyclase with the Inhibitor Bithionol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:63.3 occ:1.00 CLAF A:B1T501 0.0 63.3 1.0 CAO A:B1T501 1.8 48.7 1.0 CAH A:B1T501 2.8 41.1 1.0 CAQ A:B1T501 2.9 43.4 1.0 OAB A:B1T501 3.2 42.1 1.0 O A:ALA97 3.5 38.5 1.0 CH3 A:ACT502 3.8 54.6 1.0 CB A:ALA97 3.9 37.2 1.0 CB A:ALA100 3.9 33.5 1.0 CAM A:B1T501 4.1 38.2 1.0 CAS A:B1T501 4.2 39.0 1.0 C A:ALA97 4.4 39.1 1.0 C A:ACT502 4.5 53.7 1.0 CAJ A:B1T501 4.6 36.7 1.0 OXT A:ACT502 4.7 47.3 1.0 CA A:ALA97 4.8 35.5 1.0 OD1 A:ASP99 4.8 73.5 1.0 O A:HOH800 4.8 44.0 1.0

S.Kleinboelting, L.Ramos-Espiritu, H.Buck, L.Colis, J.Van Den Heuvel, J.F.Glickman, L.R.Levin, J.Buck, C.Steegborn. Bithionol Potently Inhibits Human Soluble Adenylyl Cyclase Through Binding to the Allosteric Activator Site. J.Biol.Chem. V. 291 9776 2016.
ISSN: ESSN 1083-351X
PubMed: 26961873
DOI: 10.1074/JBC.M115.708255