Fluorine 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:

Chlorine

(Cl)

6 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 6 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine 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 Fluorine with other atoms in the F 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:F1001 b:57.0 occ:1.00 F16 A:XZ71001 0.0 57.0 1.0 C13 A:XZ71001 1.3 61.0 1.0 F15 A:XZ71001 2.0 58.1 1.0 F14 A:XZ71001 2.2 69.5 1.0 C11 A:XZ71001 2.3 54.4 1.0 C9 A:XZ71001 2.7 44.9 1.0 C10 A:XZ71001 2.9 49.9 1.0 O24 A:XZ71001 2.9 46.4 1.0 N8 A:XZ71001 3.2 44.8 1.0 CD1 A:LEU148 3.5 78.6 1.0 C12 A:XZ71001 3.6 51.5 1.0 C3 A:XZ71001 3.8 49.7 1.0 CE2 A:PHE120 3.9 48.5 1.0 C4 A:XZ71001 4.0 46.4 1.0 CZ A:PHE120 4.0 44.9 1.0 C17 A:XZ71001 4.2 48.4 1.0 CD2 A:LEU148 4.3 65.9 1.0 CG A:LEU148 4.4 71.5 1.0 NE2 A:HIS105 4.7 43.9 1.0 C22 A:XZ71001 4.8 49.5 1.0 CE1 A:HIS105 4.9 45.8 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F1001 b:69.5 occ:1.00 F14 A:XZ71001 0.0 69.5 1.0 C13 A:XZ71001 1.3 61.0 1.0 F15 A:XZ71001 2.0 58.1 1.0 F16 A:XZ71001 2.2 57.0 1.0 C11 A:XZ71001 2.4 54.4 1.0 C12 A:XZ71001 2.7 51.5 1.0 CD2 A:LEU148 3.0 65.9 1.0 C10 A:XZ71001 3.6 49.9 1.0 CD1 A:LEU148 3.6 78.6 1.0 CG A:LEU148 3.8 71.5 1.0 CD2 A:LEU101 4.2 54.5 1.0 C9 A:XZ71001 4.3 44.9 1.0 CE2 A:PHE120 4.4 48.5 1.0 CZ A:PHE120 4.4 44.9 1.0 O24 A:XZ71001 4.5 46.4 1.0 CD1 A:LEU152 4.6 43.2 1.0 CB A:LEU148 4.7 57.2 1.0 CE1 A:PHE97 4.8 39.6 1.0 C17 A:XZ71001 4.8 48.4 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F1001 b:58.1 occ:1.00 F15 A:XZ71001 0.0 58.1 1.0 C13 A:XZ71001 1.3 61.0 1.0 F14 A:XZ71001 2.0 69.5 1.0 F16 A:XZ71001 2.0 57.0 1.0 C11 A:XZ71001 2.4 54.4 1.0 C10 A:XZ71001 2.8 49.9 1.0 C12 A:XZ71001 3.0 51.5 1.0 CE2 A:PHE120 3.4 48.5 1.0 CD2 A:LEU101 3.4 54.5 1.0 C9 A:XZ71001 3.5 44.9 1.0 NE2 A:HIS105 3.7 43.9 1.0 CE1 A:HIS105 3.7 45.8 1.0 N8 A:XZ71001 3.8 44.8 1.0 CZ A:PHE120 4.0 44.9 1.0 CD2 A:PHE120 4.0 46.8 1.0 C17 A:XZ71001 4.2 48.4 1.0 O24 A:XZ71001 4.2 46.4 1.0 CG A:LEU101 4.5 54.9 1.0 CD1 A:LEU101 4.5 55.4 1.0 C18 A:XZ71001 4.8 59.0 1.0 C4 A:XZ71001 4.9 46.4 1.0 CD2 A:HIS105 5.0 46.8 1.0 CD2 A:LEU148 5.0 65.9 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F1001 b:54.5 occ:1.00 F16 B:XZ71001 0.0 54.5 1.0 C13 B:XZ71001 1.3 56.2 1.0 F14 B:XZ71001 2.1 60.0 1.0 F15 B:XZ71001 2.2 55.8 1.0 C11 B:XZ71001 2.4 47.1 1.0 C9 B:XZ71001 2.8 44.2 1.0 C10 B:XZ71001 3.0 47.0 1.0 O24 B:XZ71001 3.2 44.7 1.0 N8 B:XZ71001 3.2 42.2 1.0 CE2 B:PHE120 3.7 49.2 1.0 C12 B:XZ71001 3.7 44.0 1.0 CD1 B:LEU148 3.8 65.4 1.0 CZ B:PHE120 3.9 48.4 1.0 C3 B:XZ71001 4.0 49.0 1.0 C4 B:XZ71001 4.0 44.4 1.0 CD2 B:LEU148 4.3 67.7 1.0 C17 B:XZ71001 4.4 46.8 1.0 CG B:LEU148 4.7 60.9 1.0 NE2 B:HIS105 4.7 46.4 1.0 CD2 B:PHE120 4.8 48.1 1.0 CE1 B:HIS105 5.0 45.2 1.0 C22 B:XZ71001 5.0 44.3 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F1001 b:60.0 occ:1.00 F14 B:XZ71001 0.0 60.0 1.0 C13 B:XZ71001 1.3 56.2 1.0 F16 B:XZ71001 2.1 54.5 1.0 F15 B:XZ71001 2.1 55.8 1.0 C11 B:XZ71001 2.2 47.1 1.0 C12 B:XZ71001 2.7 44.0 1.0 CD2 B:LEU148 3.5 67.7 1.0 C10 B:XZ71001 3.6 47.0 1.0 CD1 B:LEU148 3.9 65.4 1.0 C9 B:XZ71001 4.2 44.2 1.0 CG B:LEU148 4.2 60.9 1.0 CD2 B:LEU101 4.4 57.7 1.0 CE2 B:PHE120 4.4 49.2 1.0 CZ B:PHE120 4.4 48.4 1.0 O24 B:XZ71001 4.5 44.7 1.0 CB B:LEU148 4.5 47.6 1.0 CD1 B:LEU152 4.7 47.2 1.0 C17 B:XZ71001 4.7 46.8 1.0 N8 B:XZ71001 4.9 42.2 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F1001 b:55.8 occ:1.00 F15 B:XZ71001 0.0 55.8 1.0 C13 B:XZ71001 1.3 56.2 1.0 F14 B:XZ71001 2.1 60.0 1.0 F16 B:XZ71001 2.2 54.5 1.0 C11 B:XZ71001 2.4 47.1 1.0 C10 B:XZ71001 2.9 47.0 1.0 C12 B:XZ71001 2.9 44.0 1.0 CD2 B:LEU101 3.4 57.7 1.0 CE2 B:PHE120 3.5 49.2 1.0 C9 B:XZ71001 3.6 44.2 1.0 NE2 B:HIS105 3.7 46.4 1.0 CE1 B:HIS105 3.7 45.2 1.0 N8 B:XZ71001 3.8 42.2 1.0 CD2 B:PHE120 4.0 48.1 1.0 CZ B:PHE120 4.2 48.4 1.0 C17 B:XZ71001 4.2 46.8 1.0 CD1 B:LEU101 4.3 58.7 1.0 CG B:LEU101 4.4 54.5 1.0 O24 B:XZ71001 4.4 44.7 1.0 CB B:LEU101 4.8 53.5 1.0 C18 B:XZ71001 4.8 54.0 1.0 C4 B:XZ71001 4.9 44.4 1.0 CD2 B:HIS105 5.0 47.7 1.0 ND1 B:HIS105 5.0 43.7 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