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Chlorine in PDB 6thp: Neprilysin in Complex with the Inhibitor (R)-4-(1-Carboxy-3-(3'- Chlorobiphenyl-4-Yl)Propan-2-Ylamino)-4-Oxobutanoic Acid

Enzymatic activity of Neprilysin in Complex with the Inhibitor (R)-4-(1-Carboxy-3-(3'- Chlorobiphenyl-4-Yl)Propan-2-Ylamino)-4-Oxobutanoic Acid

All present enzymatic activity of Neprilysin in Complex with the Inhibitor (R)-4-(1-Carboxy-3-(3'- Chlorobiphenyl-4-Yl)Propan-2-Ylamino)-4-Oxobutanoic Acid:
3.4.24.11;

Protein crystallography data

The structure of Neprilysin in Complex with the Inhibitor (R)-4-(1-Carboxy-3-(3'- Chlorobiphenyl-4-Yl)Propan-2-Ylamino)-4-Oxobutanoic Acid, PDB code: 6thp was solved by N.Schiering, C.Wiesmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.94 / 2.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.790, 109.390, 248.018, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 26.4

Other elements in 6thp:

The structure of Neprilysin in Complex with the Inhibitor (R)-4-(1-Carboxy-3-(3'- Chlorobiphenyl-4-Yl)Propan-2-Ylamino)-4-Oxobutanoic Acid also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Neprilysin in Complex with the Inhibitor (R)-4-(1-Carboxy-3-(3'- Chlorobiphenyl-4-Yl)Propan-2-Ylamino)-4-Oxobutanoic Acid (pdb code 6thp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Neprilysin in Complex with the Inhibitor (R)-4-(1-Carboxy-3-(3'- Chlorobiphenyl-4-Yl)Propan-2-Ylamino)-4-Oxobutanoic Acid, PDB code: 6thp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6thp

Go back to Chlorine Binding Sites List in 6thp
Chlorine binding site 1 out of 2 in the Neprilysin in Complex with the Inhibitor (R)-4-(1-Carboxy-3-(3'- Chlorobiphenyl-4-Yl)Propan-2-Ylamino)-4-Oxobutanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Neprilysin in Complex with the Inhibitor (R)-4-(1-Carboxy-3-(3'- Chlorobiphenyl-4-Yl)Propan-2-Ylamino)-4-Oxobutanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl806

b:29.1
occ:1.00
 CL1 A:N9Q806 0.0 29.1 1.0
C2 A:N9Q806 1.8 24.3 1.0
C10 A:N9Q806 2.7 23.3 1.0
C3 A:N9Q806 2.7 23.7 1.0
CZ A:PHE689 3.4 24.3 1.0
CE2 A:PHE689 3.8 24.7 1.0
CB A:ARG717 3.8 25.4 1.0
CE A:MET579 3.9 37.2 1.0
CG A:ASP650 3.9 29.8 1.0
O A:ARG717 4.0 24.2 1.0
C8 A:N9Q806 4.0 22.4 1.0
OD1 A:ASP650 4.0 30.1 1.0
C5 A:N9Q806 4.1 23.2 1.0
C A:ARG717 4.1 24.7 1.0
CD1 A:ILE718 4.1 24.6 1.0
OG1 A:THR721 4.1 29.1 1.0
CB A:ASP650 4.2 28.8 1.0
CG2 A:THR721 4.2 29.6 1.0
CE1 A:PHE689 4.2 23.4 1.0
OD2 A:ASP650 4.2 30.2 1.0
NE A:ARG717 4.4 23.2 1.0
CD1 A:TRP693 4.5 26.2 1.0
N A:ILE718 4.5 25.0 1.0
NE1 A:TRP693 4.5 24.8 1.0
CA A:ARG717 4.5 25.3 1.0
C6 A:N9Q806 4.6 21.6 1.0
SD A:MET579 4.7 39.8 1.0
CB A:THR721 4.8 29.2 1.0
CG A:ARG717 4.8 25.3 1.0
CD2 A:PHE689 4.9 24.7 1.0
CA A:ILE718 4.9 25.8 1.0
CD A:ARG717 4.9 24.9 1.0

Chlorine binding site 2 out of 2 in 6thp

Go back to Chlorine Binding Sites List in 6thp
Chlorine binding site 2 out of 2 in the Neprilysin in Complex with the Inhibitor (R)-4-(1-Carboxy-3-(3'- Chlorobiphenyl-4-Yl)Propan-2-Ylamino)-4-Oxobutanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Neprilysin in Complex with the Inhibitor (R)-4-(1-Carboxy-3-(3'- Chlorobiphenyl-4-Yl)Propan-2-Ylamino)-4-Oxobutanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl806

b:29.8
occ:1.00
 CL1 B:N9Q806 0.0 29.8 1.0
C2 B:N9Q806 1.8 24.6 1.0
C3 B:N9Q806 2.7 24.0 1.0
C10 B:N9Q806 2.7 23.9 1.0
CZ B:PHE689 3.5 25.0 1.0
CE2 B:PHE689 3.8 25.8 1.0
O B:ARG717 3.8 26.9 1.0
CD1 B:ILE718 3.9 26.4 1.0
CB B:ARG717 3.9 27.2 1.0
CG B:ASP650 3.9 30.4 1.0
OD1 B:ASP650 3.9 30.4 1.0
C5 B:N9Q806 4.0 23.3 1.0
C B:ARG717 4.1 27.2 1.0
C8 B:N9Q806 4.1 22.7 1.0
CG2 B:THR721 4.2 31.6 1.0
OD2 B:ASP650 4.2 30.0 1.0
NE1 B:TRP693 4.3 27.2 1.0
CD1 B:TRP693 4.3 26.4 1.0
CB B:ASP650 4.3 30.6 1.0
CE1 B:PHE689 4.4 24.2 1.0
CE B:MET579 4.4 40.6 1.0
OG1 B:THR721 4.4 32.8 1.0
NE B:ARG717 4.4 26.4 1.0
N B:ILE718 4.5 27.9 1.0
C6 B:N9Q806 4.6 21.7 1.0
CA B:ARG717 4.6 27.0 1.0
CD2 B:PHE689 4.8 25.1 1.0
CA B:ILE718 4.8 28.4 1.0
CG B:ARG717 4.9 26.6 1.0
CB B:THR721 4.9 32.5 1.0
CD B:ARG717 5.0 25.8 1.0
O B:HOH966 5.0 21.5 1.0

Reference:

N.Schiering, C.Wiesmann. Structure-Guided Design of Substituted Biphenyl Butanoic Acid Derivatives As Neprilysin Inhibitors Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.9B00578
Page generated: Mon Jul 29 15:27:39 2024

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