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Chlorine in PDB 6h5x: Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Omapatrilat.

Enzymatic activity of Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Omapatrilat.

All present enzymatic activity of Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Omapatrilat.:
3.4.15.1;

Protein crystallography data

The structure of Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Omapatrilat., PDB code: 6h5x was solved by G.E.Cozier, K.R.Acharya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.60 / 1.80
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 73.160, 76.953, 83.088, 88.83, 64.22, 75.21
R / Rfree (%) 16.4 / 20.4

Other elements in 6h5x:

The structure of Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Omapatrilat. also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Omapatrilat. (pdb code 6h5x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Omapatrilat., PDB code: 6h5x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6h5x

Go back to Chlorine Binding Sites List in 6h5x
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Omapatrilat.


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 Angiotensin-1 Converting Enzyme N-Domain in Complex with Omapatrilat. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl710

b:28.6
occ:1.00
HH A:TYR202 2.2 37.3 1.0
HE A:ARG500 2.4 32.6 1.0
HB3 A:ARG500 2.8 28.3 1.0
HH21 A:ARG500 2.9 35.1 1.0
HB2 A:PRO497 3.0 31.1 1.0
O A:HOH1015 3.0 31.3 1.0
OH A:TYR202 3.0 31.1 1.0
HB2 A:PRO385 3.1 37.7 1.0
HE1 A:TYR202 3.1 38.5 1.0
H A:ARG500 3.1 26.7 1.0
HG22 A:ILE499 3.2 30.3 1.0
HE3 A:TRP201 3.2 43.1 1.0
NE A:ARG500 3.2 27.1 1.0
HG2 A:PRO385 3.2 37.8 1.0
HZ3 A:TRP201 3.3 42.1 1.0
HG23 A:ILE499 3.6 30.3 1.0
NH2 A:ARG500 3.6 29.3 1.0
CB A:ARG500 3.6 23.6 1.0
HB3 A:PRO497 3.7 31.1 1.0
N A:ARG500 3.7 22.2 1.0
CB A:PRO385 3.7 31.4 1.0
CE1 A:TYR202 3.7 32.1 1.0
CB A:PRO497 3.7 25.9 1.0
HG2 A:ARG500 3.8 30.1 1.0
CZ A:TYR202 3.8 31.8 1.0
CG2 A:ILE499 3.8 25.2 1.0
HB3 A:PRO385 3.9 37.7 1.0
CE3 A:TRP201 3.9 35.9 1.0
CZ A:ARG500 3.9 29.2 1.0
CZ3 A:TRP201 3.9 35.1 1.0
CG A:PRO385 3.9 31.5 1.0
CG A:ARG500 4.1 25.1 1.0
CA A:ARG500 4.1 22.8 1.0
HA A:ARG500 4.1 27.3 1.0
HG2 A:PRO497 4.2 33.5 1.0
CD A:ARG500 4.2 26.7 1.0
HG21 A:ILE499 4.3 30.3 1.0
HB2 A:ARG500 4.4 28.3 1.0
HH22 A:ARG500 4.4 35.1 1.0
H A:ILE499 4.4 29.8 1.0
HD2 A:PRO385 4.5 38.4 1.0
CG A:PRO497 4.6 27.9 1.0
HG3 A:PRO385 4.6 37.8 1.0
C A:ILE499 4.7 22.9 1.0
N A:ILE499 4.7 24.9 1.0
O A:HOH953 4.7 29.2 1.0
HD2 A:ARG500 4.8 32.1 1.0
CD A:PRO385 4.8 32.0 1.0
C A:PRO497 4.8 24.7 1.0
HD3 A:ARG500 4.8 32.1 1.0
HB3 A:TRP198 4.9 40.5 1.0
CA A:PRO497 4.9 25.5 1.0
N A:TYR498 5.0 23.8 1.0
H A:TYR498 5.0 28.5 1.0

Chlorine binding site 2 out of 2 in 6h5x

Go back to Chlorine Binding Sites List in 6h5x
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Omapatrilat.


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 Angiotensin-1 Converting Enzyme N-Domain in Complex with Omapatrilat. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl712

b:25.6
occ:1.00
HH B:TYR202 2.3 28.0 1.0
HE B:ARG500 2.3 28.0 1.0
HB3 B:ARG500 2.7 23.0 1.0
HH21 B:ARG500 2.8 29.0 1.0
HB2 B:PRO497 3.0 26.1 1.0
HB2 B:PRO385 3.1 28.7 1.0
HE2 B:TYR202 3.1 30.6 1.0
O B:HOH1071 3.1 23.8 1.0
OH B:TYR202 3.1 23.4 1.0
HG22 B:ILE499 3.1 24.3 1.0
H B:ARG500 3.1 22.9 1.0
NE B:ARG500 3.2 23.4 1.0
HE3 B:TRP201 3.3 34.1 1.0
HG2 B:PRO385 3.3 28.9 1.0
HZ3 B:TRP201 3.3 33.0 1.0
NH2 B:ARG500 3.5 24.1 1.0
CB B:ARG500 3.6 19.2 1.0
HG2 B:ARG500 3.7 25.7 1.0
HG23 B:ILE499 3.7 24.3 1.0
N B:ARG500 3.7 19.1 1.0
HB3 B:PRO497 3.7 26.1 1.0
CE2 B:TYR202 3.7 25.5 1.0
CB B:PRO385 3.7 23.9 1.0
CB B:PRO497 3.8 21.7 1.0
CZ B:ARG500 3.8 25.1 1.0
CG2 B:ILE499 3.8 20.2 1.0
CZ B:TYR202 3.9 24.1 1.0
HB3 B:PRO385 3.9 28.7 1.0
CE3 B:TRP201 3.9 28.4 1.0
CG B:PRO385 4.0 24.1 1.0
CZ3 B:TRP201 4.0 27.5 1.0
CG B:ARG500 4.0 21.4 1.0
CA B:ARG500 4.1 18.7 1.0
HA B:ARG500 4.1 22.5 1.0
CD B:ARG500 4.2 23.0 1.0
HG21 B:ILE499 4.2 24.3 1.0
HG2 B:PRO497 4.3 27.5 1.0
HH22 B:ARG500 4.3 29.0 1.0
HB2 B:ARG500 4.3 23.0 1.0
H B:ILE499 4.4 24.6 1.0
HD2 B:PRO385 4.4 28.4 1.0
CG B:PRO497 4.6 22.9 1.0
C B:ILE499 4.7 20.4 1.0
HG3 B:PRO385 4.7 28.9 1.0
N B:ILE499 4.7 20.5 1.0
HD2 B:ARG500 4.8 27.6 1.0
C B:PRO497 4.8 21.6 1.0
CD B:PRO385 4.8 23.6 1.0
HD3 B:ARG500 4.8 27.6 1.0
O B:HOH1034 4.8 21.5 1.0
CA B:PRO497 4.9 21.4 1.0
HG3 B:ARG500 5.0 25.7 1.0
O B:PRO497 5.0 21.4 1.0
N B:TYR498 5.0 20.4 1.0

Reference:

G.E.Cozier, L.B.Arendse, S.L.Schwager, E.D.Sturrock, K.R.Acharya. Molecular Basis For Multiple Omapatrilat Binding Sites Within the Ace C-Domain: Implications For Drug Design. J. Med. Chem. V. 61 10141 2018.
ISSN: ISSN 1520-4804
PubMed: 30372620
DOI: 10.1021/ACS.JMEDCHEM.8B01309
Page generated: Sun Jul 28 00:38:32 2024

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