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

Protein crystallography data

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

Other elements in 7lgk:

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

Chlorine Binding Sites:

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 7lgk

Go back to Chlorine Binding Sites List in 7lgk
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 7lgk

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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 7lgk

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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 7lgk

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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 7lgk

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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 7lgk

Go back to Chlorine Binding Sites List in 7lgk
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

Reference:

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
Page generated: Sat Jul 10 12:52:26 2021

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