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Magnesium in PDB 6en5: Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor.

Enzymatic activity of Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor.

All present enzymatic activity of Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor.:
3.4.15.1;

Protein crystallography data

The structure of Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor., PDB code: 6en5 was solved by G.E.Cozier, K.R.Acharya, S.Fienberg, K.Chibale, E.D.Sturrock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 79.48 / 1.75
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 74.167, 103.447, 115.446, 84.86, 85.49, 81.99
R / Rfree (%) 17.3 / 19.8

Other elements in 6en5:

The structure of Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor. also contains other interesting chemical elements:

Zinc (Zn) 4 atoms
Chlorine (Cl) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor. (pdb code 6en5). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor., PDB code: 6en5:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 6en5

Go back to Magnesium Binding Sites List in 6en5
Magnesium binding site 1 out of 4 in the Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg704

b:23.7
occ:1.00
 O A:HOH1231 2.2 31.2 1.0
OE2 A:GLU262 2.3 38.2 1.0
O A:HOH919 2.3 27.9 1.0
OD2 A:ASP354 2.4 43.7 1.0
OD1 A:ASN263 2.7 33.1 1.0
O A:HOH1274 2.9 24.9 1.0
CD A:GLU262 3.4 39.2 1.0
CG A:ASP354 3.6 34.3 1.0
CG A:ASN263 3.7 30.2 1.0
HD21 A:ASN263 3.7 36.5 1.0
HG2 A:GLU262 3.8 35.3 1.0
HG A:SER260 3.8 33.5 1.0
HB2 A:ASP354 3.8 34.7 1.0
ND2 A:ASN263 4.1 30.4 1.0
CG A:GLU262 4.1 29.4 1.0
O A:HOH956 4.1 23.1 1.0
CB A:ASP354 4.1 28.9 1.0
O A:HOH871 4.2 35.3 1.0
O A:HOH875 4.2 35.3 1.0
OE1 A:GLU262 4.2 26.3 1.0
HB3 A:ASP354 4.2 34.7 1.0
OG A:SER260 4.2 27.9 1.0
HG3 A:GLU262 4.3 35.3 1.0
O A:HOH1315 4.4 27.2 1.0
O A:HOH1331 4.5 25.8 1.0
OD1 A:ASP354 4.6 41.5 1.0
OD2 A:ASP255 4.6 24.8 1.0
HB2 A:ASP255 4.7 28.3 1.0
H A:ASN263 4.7 24.4 1.0
O A:HOH1184 4.8 28.7 1.0
HD22 A:ASN263 4.9 36.5 1.0
HB2 A:ASN263 4.9 27.0 1.0
CB A:ASN263 5.0 22.5 1.0

Magnesium binding site 2 out of 4 in 6en5

Go back to Magnesium Binding Sites List in 6en5
Magnesium binding site 2 out of 4 in the Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg704

b:29.7
occ:1.00
 O B:HOH870 2.2 31.1 1.0
O B:HOH1201 2.2 33.1 1.0
OE1 B:GLU262 2.4 40.0 1.0
OD2 B:ASP354 2.5 45.3 1.0
OD1 B:ASN263 2.8 33.6 1.0
O B:HOH1267 2.8 28.9 1.0
CD B:GLU262 3.4 41.5 1.0
CG B:ASP354 3.6 32.4 1.0
HG2 B:GLU262 3.7 32.0 1.0
HB2 B:ASP354 3.7 37.5 1.0
CG B:ASN263 3.8 30.3 1.0
HG B:SER260 3.8 39.1 1.0
HD21 B:ASN263 3.8 31.4 1.0
O B:HOH968 4.0 35.0 1.0
O B:HOH1025 4.0 23.3 1.0
CG B:GLU262 4.0 26.7 1.0
CB B:ASP354 4.1 31.2 1.0
O B:HOH829 4.1 43.8 1.0
ND2 B:ASN263 4.2 26.1 1.0
HB3 B:ASP354 4.2 37.5 1.0
OG B:SER260 4.2 32.6 1.0
HG3 B:GLU262 4.2 32.0 1.0
O B:HOH1307 4.4 24.9 1.0
OE2 B:GLU262 4.4 30.5 1.0
OD2 B:ASP255 4.6 21.4 1.0
HB2 B:ASP255 4.6 25.8 1.0
O B:HOH1309 4.6 26.9 1.0
OD1 B:ASP354 4.6 39.3 1.0
H B:ASN263 4.7 23.9 1.0
O B:HOH1067 4.9 30.2 1.0

Magnesium binding site 3 out of 4 in 6en5

Go back to Magnesium Binding Sites List in 6en5
Magnesium binding site 3 out of 4 in the Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg704

b:31.1
occ:1.00
 O C:HOH1086 2.2 35.6 1.0
O C:HOH860 2.3 31.1 1.0
OE2 C:GLU262 2.4 38.8 1.0
OD2 C:ASP354 2.4 41.6 1.0
OD1 C:ASN263 2.6 34.6 1.0
O C:HOH1232 2.7 32.3 1.0
CD C:GLU262 3.4 40.3 1.0
CG C:ASP354 3.6 41.3 1.0
CG C:ASN263 3.7 37.4 1.0
HG2 C:GLU262 3.7 37.3 1.0
HD21 C:ASN263 3.7 37.0 1.0
HB2 C:ASP354 3.9 46.2 1.0
O C:HOH1036 3.9 38.9 1.0
O C:HOH806 4.0 39.6 1.0
CG C:GLU262 4.0 31.1 1.0
ND2 C:ASN263 4.1 30.8 1.0
O C:HOH1023 4.2 27.1 1.0
CB C:ASP354 4.2 38.5 1.0
HG C:SER260 4.2 37.8 1.0
HG3 C:GLU262 4.2 37.3 1.0
HB3 C:ASP354 4.3 46.2 1.0
OE1 C:GLU262 4.3 33.8 1.0
OG C:SER260 4.3 31.5 1.0
O C:HOH1255 4.5 26.2 1.0
O C:HOH1291 4.6 27.9 1.0
OD1 C:ASP354 4.6 47.4 1.0
OD2 C:ASP255 4.6 26.2 1.0
HB2 C:ASP255 4.7 33.0 1.0
H C:ASN263 4.7 32.1 1.0
HD22 C:ASN263 4.9 37.0 1.0
O C:HOH1031 4.9 30.3 1.0
HB2 C:ASN263 4.9 30.5 1.0
CB C:ASN263 4.9 25.4 1.0
O C:HOH1103 5.0 25.8 1.0

Magnesium binding site 4 out of 4 in 6en5

Go back to Magnesium Binding Sites List in 6en5
Magnesium binding site 4 out of 4 in the Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure A of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg704

b:17.5
occ:1.00
 O D:HOH1303 2.3 23.7 1.0
OE1 D:GLU262 2.4 25.8 1.0
O D:HOH908 2.4 21.9 1.0
OD1 D:ASN263 2.5 22.8 1.0
OD2 D:ASP354 2.5 32.2 1.0
O D:HOH1312 2.7 21.6 1.0
HD21 D:ASN263 3.5 25.6 1.0
CG D:ASN263 3.5 23.1 1.0
CD D:GLU262 3.5 26.9 1.0
CG D:ASP354 3.6 32.9 1.0
ND2 D:ASN263 3.9 21.4 1.0
HG2 D:GLU262 3.9 27.3 1.0
HB2 D:ASP354 3.9 37.6 1.0
HG D:SER260 4.0 27.2 1.0
O D:HOH1179 4.0 25.8 1.0
O D:HOH992 4.1 18.3 1.0
CG D:GLU262 4.2 22.8 1.0
CB D:ASP354 4.2 31.3 1.0
O D:HOH1107 4.3 32.0 1.0
HB3 D:ASP354 4.4 37.6 1.0
O D:HOH1364 4.4 22.1 1.0
OE2 D:GLU262 4.4 20.4 1.0
HG3 D:GLU262 4.4 27.3 1.0
O D:HOH1374 4.5 21.3 1.0
OG D:SER260 4.5 22.7 1.0
OD1 D:ASP354 4.5 37.5 1.0
HB2 D:ASP255 4.6 22.3 1.0
OD2 D:ASP255 4.7 20.2 1.0
H D:ASN263 4.7 21.2 1.0
HD22 D:ASN263 4.7 25.6 1.0
CB D:ASN263 4.8 17.7 1.0
HB2 D:ASN263 4.8 21.3 1.0
O D:HOH1127 4.8 17.1 1.0
O D:HOH1040 4.9 23.1 1.0

Reference:

S.Fienberg, G.E.Cozier, K.R.Acharya, K.Chibale, E.D.Sturrock. The Design and Development of A Potent and Selective Novel Diprolyl Derivative That Binds to the N-Domain of Angiotensin-I Converting Enzyme. J. Med. Chem. V. 61 344 2018.
ISSN: ISSN 1520-4804
PubMed: 29206036
DOI: 10.1021/ACS.JMEDCHEM.7B01478
Page generated: Tue Oct 1 00:00:00 2024

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