Chlorine in PDB 7lgk: Crystal Structure of Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain

The structure of Crystal Structure of Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain, PDB code: 7lgk was solved by F.Van Den Akker, V.Kumar, M.Schaefer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.84 / 2.20
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	123.99, 123.99, 123.99, 90, 90, 90
R / Rfree (%)	16.2 / 20.7

The structure of Crystal Structure of Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain (pdb code 7lgk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain, PDB code: 7lgk:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain


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 Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:59.8 occ:1.00 CL7 A:XZ71001 0.0 59.8 1.0 C5 A:XZ71001 1.7 50.0 1.0 C6 A:XZ71001 2.7 53.9 1.0 C4 A:XZ71001 2.8 46.4 1.0 N8 A:XZ71001 3.1 44.8 1.0 CD2 A:HIS105 3.4 46.8 1.0 C1 A:GOL1003 3.5 78.0 1.0 CD1 A:LEU115 3.7 46.0 1.0 NE2 A:HIS105 3.7 43.9 1.0 CD2 A:LEU115 3.8 47.2 1.0 CG A:LEU115 3.8 48.0 1.0 O1 A:GOL1003 3.9 76.6 1.0 C1 A:XZ71001 4.0 51.8 1.0 C3 A:XZ71001 4.0 49.7 1.0 CA A:PRO117 4.1 50.8 1.0 CB A:PRO117 4.1 51.8 1.0 C9 A:XZ71001 4.2 44.9 1.0 CG A:HIS105 4.2 44.7 1.0 CD A:PRO118 4.3 47.9 1.0 CE1 A:HIS105 4.5 45.8 1.0 C2 A:XZ71001 4.5 54.2 1.0 C18 A:XZ71001 4.7 59.0 1.0 N A:PRO117 4.7 52.0 1.0 ND1 A:HIS105 4.8 47.0 1.0 C2 A:GOL1003 4.8 85.2 1.0 CG1 A:VAL108 4.9 43.8 1.0 O24 A:XZ71001 4.9 46.4 1.0 C10 A:XZ71001 4.9 49.9 1.0 CB A:HIS105 4.9 43.2 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain


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 Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:70.8 occ:1.00 CL23 A:XZ71001 0.0 70.8 1.0 C20 A:XZ71001 1.7 70.9 1.0 C19 A:XZ71001 2.7 57.7 1.0 C21 A:XZ71001 2.7 54.3 1.0 CB A:TYR83 3.4 41.4 1.0 CG A:TYR83 3.7 42.9 1.0 O3 A:GOL1003 3.8 118.7 1.0 OG1 A:THR78 3.9 46.8 1.0 C22 A:XZ71001 3.9 49.5 1.0 C18 A:XZ71001 3.9 59.0 1.0 CD1 A:TYR83 4.0 46.6 1.0 CB A:THR78 4.0 46.3 1.0 CD2 A:LEU87 4.2 43.9 1.0 CG A:LEU87 4.3 42.7 1.0 C17 A:XZ71001 4.4 48.4 1.0 CD2 A:TYR83 4.4 43.4 1.0 CD2 A:LEU86 4.5 55.0 1.0 CD1 A:LEU87 4.5 43.4 1.0 CG2 A:THR78 4.8 46.9 1.0 CG2 A:VAL108 4.8 50.1 1.0 CA A:TYR83 4.9 43.9 1.0 CE1 A:TYR83 5.0 47.8 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain


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 Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1002 b:49.8 occ:1.00 O2 A:GOL1004 3.0 59.8 1.0 O A:HOH1130 3.1 41.9 1.0 N A:ARG116 3.2 42.1 1.0 NH1 A:ARG138 3.4 52.0 1.0 NH2 A:ARG138 3.5 50.0 1.0 CD1 A:LEU115 3.7 46.0 1.0 CA A:LEU115 3.9 43.4 1.0 C6 A:XZ71001 3.9 53.9 1.0 CZ A:ARG138 3.9 52.3 1.0 O A:ARG116 4.0 48.0 1.0 C A:LEU115 4.0 40.7 1.0 CA A:ARG116 4.1 47.3 0.5 CA A:ARG116 4.1 45.2 0.5 C A:ARG116 4.2 47.4 1.0 O1 A:GOL1004 4.2 81.9 1.0 C2 A:GOL1004 4.3 76.0 1.0 CG A:LEU115 4.3 48.0 1.0 CB A:ARG116 4.3 50.4 0.5 C1 A:XZ71001 4.4 51.8 1.0 CD2 A:TYR2 4.4 45.3 1.0 O1 A:GOL1003 4.4 76.6 1.0 CB A:ARG116 4.4 45.7 0.5 CG A:ARG116 4.6 54.9 0.5 CE2 A:TYR2 4.6 45.4 1.0 O A:GLN114 4.6 45.5 1.0 CB A:LEU115 4.7 47.9 1.0 CG A:MET1 4.8 46.3 1.0 C1 A:GOL1004 4.9 79.8 1.0 O2 A:GOL1003 4.9 73.5 1.0 N A:LEU115 4.9 49.3 1.0 N A:PRO117 5.0 52.0 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain


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 Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:55.8 occ:1.00 CL7 B:XZ71001 0.0 55.8 1.0 C5 B:XZ71001 1.8 51.1 1.0 C6 B:XZ71001 2.7 49.9 1.0 C4 B:XZ71001 2.8 44.4 1.0 N8 B:XZ71001 3.0 42.2 1.0 CD2 B:HIS105 3.2 47.7 1.0 NE2 B:HIS105 3.4 46.4 1.0 CD2 B:LEU115 3.7 45.7 1.0 CB B:PRO117 3.8 51.7 1.0 CD1 B:LEU115 3.9 45.2 1.0 CG B:LEU115 3.9 44.0 1.0 CA B:PRO117 3.9 50.9 1.0 CG B:HIS105 4.0 42.6 1.0 C1 B:XZ71001 4.0 46.2 1.0 C3 B:XZ71001 4.0 49.0 1.0 C1 B:GOL1004 4.1 64.5 1.0 C9 B:XZ71001 4.1 44.2 1.0 CE1 B:HIS105 4.3 45.2 1.0 CD B:PRO118 4.3 48.5 1.0 C2 B:XZ71001 4.5 45.5 1.0 ND1 B:HIS105 4.5 43.7 1.0 N B:PRO117 4.6 48.0 1.0 O1 B:GOL1004 4.7 74.3 1.0 C18 B:XZ71001 4.7 54.0 1.0 CB B:HIS105 4.7 44.9 1.0 C3 B:GOL1004 4.8 73.4 1.0 CG B:PRO117 4.8 52.4 1.0 O24 B:XZ71001 4.9 44.7 1.0 C10 B:XZ71001 4.9 47.0 1.0 CG1 B:VAL108 5.0 55.0 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:62.3 occ:1.00 CL23 B:XZ71001 0.0 62.3 1.0 C20 B:XZ71001 1.7 53.3 1.0 C19 B:XZ71001 2.7 50.1 1.0 C21 B:XZ71001 2.7 46.5 1.0 CB B:TYR83 3.4 44.1 1.0 O3 B:GOL1004 3.5 93.5 1.0 CG B:TYR83 3.5 39.0 1.0 CD1 B:TYR83 3.8 43.5 1.0 CB B:THR78 3.9 40.6 1.0 C18 B:XZ71001 4.0 54.0 1.0 C22 B:XZ71001 4.0 44.3 1.0 OG1 B:THR78 4.0 44.9 1.0 CD2 B:TYR83 4.3 43.1 1.0 CD2 B:LEU87 4.3 44.2 1.0 CG B:LEU87 4.4 43.2 1.0 CG2 B:THR78 4.4 42.6 1.0 C17 B:XZ71001 4.4 46.8 1.0 CD2 B:LEU86 4.5 49.8 1.0 CD1 B:LEU87 4.5 40.7 1.0 CE1 B:TYR83 4.7 40.5 1.0 CG2 B:VAL108 4.8 49.9 1.0 C3 B:GOL1004 4.9 73.4 1.0 CA B:TYR83 4.9 42.0 1.0 O B:TYR83 5.0 43.2 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042) Bound to Nostoc H-Nox Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1002 b:52.6 occ:1.00 O2 B:GOL1003 3.0 58.6 1.0 O B:HOH1102 3.1 41.5 1.0 N B:ARG116 3.3 45.1 1.0 NH1 B:ARG138 3.4 55.0 1.0 NH2 B:ARG138 3.5 48.5 1.0 CD1 B:LEU115 3.8 45.2 1.0 C6 B:XZ71001 3.8 49.9 1.0 CZ B:ARG138 3.9 54.2 1.0 O1 B:GOL1003 4.0 104.0 1.0 CA B:LEU115 4.0 42.7 1.0 C1 B:XZ71001 4.0 46.2 1.0 C2 B:GOL1003 4.0 78.8 1.0 O B:ARG116 4.1 47.5 1.0 C B:LEU115 4.1 44.1 1.0 CA B:ARG116 4.1 47.3 1.0 C B:ARG116 4.2 46.8 1.0 CG B:LEU115 4.3 44.0 1.0 O1 B:GOL1004 4.3 74.3 1.0 CB B:ARG116 4.3 56.5 1.0 CD2 B:TYR2 4.4 40.3 1.0 CE2 B:TYR2 4.6 42.5 1.0 C1 B:GOL1003 4.7 78.9 1.0 O B:GLN114 4.7 48.8 1.0 CB B:LEU115 4.7 45.7 1.0 O2 B:GOL1004 4.9 60.6 1.0 CG B:MET1 5.0 49.2 1.0

M.G.Hahn, T.Lampe, S.El Sheikh, N.Griebenow, E.Woltering, K.H.Schlemmer, L.Dietz, M.Gerisch, F.Wunder, E.M.Becker-Pelster, T.Mondritzki, H.Tinel, A.Knorr, A.Kern, D.Lang, J.Hueser, T.Schomber, A.Benardeau, F.Eitner, H.Truebel, J.Mittendorf, V.Kumar, F.Van Den Akker, M.Schaefer, V.Geiss, P.Sandner, J.P.Stasch. Discovery of the Soluble Guanylate Cyclase Activator Runcaciguat (Bay 1101042). J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33872507
DOI: 10.1021/ACS.JMEDCHEM.0C02154