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Magnesium in PDB 6en6: Crystal Structure B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor.

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

All present enzymatic activity of Crystal Structure B 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 B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor., PDB code: 6en6 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) 79.70 / 1.80
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 74.445, 103.373, 115.646, 84.48, 85.50, 81.61
R / Rfree (%) 19.3 / 22.6

Other elements in 6en6:

The structure of Crystal Structure B 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 B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor. (pdb code 6en6). 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 B of the Angiotensin-1 Converting Enzyme N-Domain in Complex with A Diprolyl Inhibitor., PDB code: 6en6:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 6en6

Go back to Magnesium Binding Sites List in 6en6
Magnesium binding site 1 out of 4 in the Crystal Structure B 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 B 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:Mg713

b:23.7
occ:1.00
 O A:HOH838 2.1 27.4 1.0
OE2 A:GLU262 2.2 30.4 1.0
O A:HOH1169 2.5 29.0 1.0
OD2 A:ASP354 2.5 33.8 1.0
OD1 A:ASN263 2.7 29.2 1.0
O A:HOH1269 2.9 26.1 1.0
CD A:GLU262 3.3 28.4 1.0
CG A:ASP354 3.7 29.0 1.0
HG A:SER260 3.7 31.1 1.0
CG A:ASN263 3.7 29.2 1.0
HG2 A:GLU262 3.7 35.5 1.0
HD21 A:ASN263 3.9 34.6 1.0
HB2 A:ASP354 3.9 32.8 1.0
CG A:GLU262 4.0 29.6 1.0
O A:HOH944 4.1 22.8 1.0
O A:HOH930 4.1 34.4 1.0
OE1 A:GLU262 4.2 25.7 1.0
HG3 A:GLU262 4.2 35.5 1.0
ND2 A:ASN263 4.2 28.8 1.0
OG A:SER260 4.2 26.0 1.0
O A:HOH1009 4.3 32.1 1.0
CB A:ASP354 4.3 27.4 1.0
HB3 A:ASP354 4.3 32.8 1.0
O A:HOH1311 4.5 23.4 1.0
OD2 A:ASP255 4.5 23.0 1.0
OD1 A:ASP354 4.7 27.6 1.0
HB2 A:ASP255 4.7 24.3 1.0
H A:ASN263 4.7 27.4 1.0
O A:HOH1312 4.7 22.8 1.0
HB2 A:ASN263 5.0 31.4 1.0
CB A:ASN263 5.0 26.2 1.0

Magnesium binding site 2 out of 4 in 6en6

Go back to Magnesium Binding Sites List in 6en6
Magnesium binding site 2 out of 4 in the Crystal Structure B 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 B 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:Mg712

b:24.2
occ:1.00
 O B:HOH965 2.1 32.1 1.0
OD2 B:ASP354 2.2 32.9 1.0
O B:HOH857 2.4 24.8 1.0
O B:HOH1246 2.5 24.6 1.0
OD1 B:ASN263 2.6 30.6 1.0
OE1 B:GLU262 2.6 29.2 1.0
CG B:ASP354 3.4 26.2 1.0
CD B:GLU262 3.6 29.4 1.0
CG B:ASN263 3.6 24.6 1.0
HD21 B:ASN263 3.7 31.2 1.0
HB2 B:ASP354 3.7 30.0 1.0
HG2 B:GLU262 3.8 31.2 1.0
HG B:SER260 3.9 36.6 1.0
O B:HOH1016 4.0 31.0 1.0
CB B:ASP354 4.0 25.0 1.0
ND2 B:ASN263 4.0 26.0 1.0
HB3 B:ASP354 4.1 30.0 1.0
O B:HOH895 4.1 22.3 1.0
CG B:GLU262 4.2 26.0 1.0
OG B:SER260 4.3 30.5 1.0
O B:HOH820 4.3 32.2 1.0
OD1 B:ASP354 4.4 29.2 1.0
HG3 B:GLU262 4.4 31.2 1.0
O B:HOH1299 4.5 24.3 1.0
OE2 B:GLU262 4.5 25.8 1.0
O B:HOH1207 4.6 24.7 1.0
OD2 B:ASP255 4.6 19.3 1.0
O B:HOH1327 4.7 24.5 1.0
HB2 B:ASP255 4.8 23.3 1.0
H B:ASN263 4.8 23.7 1.0
HD22 B:ASN263 4.9 31.2 1.0
HB2 B:ASN263 4.9 25.2 1.0
CB B:ASN263 4.9 21.0 1.0

Magnesium binding site 3 out of 4 in 6en6

Go back to Magnesium Binding Sites List in 6en6
Magnesium binding site 3 out of 4 in the Crystal Structure B 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 B 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:Mg711

b:25.0
occ:1.00
 HD21 C:ASN263 1.9 36.5 1.0
O C:HOH901 2.0 30.0 1.0
O C:HOH828 2.3 28.2 1.0
OE2 C:GLU262 2.4 33.7 1.0
OD2 C:ASP354 2.5 40.0 1.0
ND2 C:ASN263 2.5 30.4 1.0
HD22 C:ASN263 2.8 36.5 1.0
O C:HOH1233 2.8 27.4 1.0
CD C:GLU262 3.4 32.3 1.0
CG C:ASN263 3.7 28.6 1.0
CG C:ASP354 3.7 33.8 1.0
HG2 C:GLU262 3.8 33.8 1.0
HB2 C:ASP354 4.0 37.9 1.0
O C:HOH992 4.0 28.4 0.6
OD1 C:ASN263 4.0 30.0 1.0
O C:HOH991 4.1 23.5 1.0
CG C:GLU262 4.1 28.2 1.0
O C:HOH860 4.2 32.4 1.0
CB C:ASP354 4.3 31.6 1.0
HB3 C:ASP354 4.3 37.9 1.0
OE1 C:GLU262 4.3 30.2 1.0
HG3 C:GLU262 4.3 33.8 1.0
HG C:SER260 4.4 35.2 1.0
OG C:SER260 4.4 29.3 1.0
O C:HOH1281 4.4 26.1 1.0
O C:HOH1301 4.5 27.6 1.0
OD2 C:ASP255 4.6 20.6 1.0
OD1 C:ASP354 4.7 38.0 1.0
H C:ASN263 4.7 28.7 1.0
HB2 C:ASP255 4.7 27.8 1.0
HB2 C:ASN263 4.9 29.5 1.0
CB C:ASN263 4.9 24.6 1.0
O C:HOH1020 5.0 26.1 1.0
O C:HOH1097 5.0 21.3 1.0

Magnesium binding site 4 out of 4 in 6en6

Go back to Magnesium Binding Sites List in 6en6
Magnesium binding site 4 out of 4 in the Crystal Structure B 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 B 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:Mg712

b:13.8
occ:1.00
 HD21 D:ASN263 1.7 24.8 1.0
O D:HOH894 2.4 17.9 1.0
OE1 D:GLU262 2.4 22.6 1.0
ND2 D:ASN263 2.4 20.7 1.0
OD2 D:ASP354 2.4 23.3 1.0
O D:HOH1290 2.4 22.1 1.0
O D:HOH1296 2.6 23.5 1.0
HD22 D:ASN263 2.7 24.8 1.0
CD D:GLU262 3.4 22.1 1.0
CG D:ASN263 3.5 20.8 1.0
CG D:ASP354 3.6 26.6 1.0
HG2 D:GLU262 3.8 25.6 1.0
HG D:SER260 3.9 26.7 1.0
OD1 D:ASN263 3.9 23.2 1.0
HB2 D:ASP354 4.0 31.0 1.0
O D:HOH992 4.0 17.0 1.0
CG D:GLU262 4.1 21.3 1.0
O D:HOH1232 4.1 25.6 1.0
OE2 D:GLU262 4.3 20.2 1.0
CB D:ASP354 4.3 25.8 1.0
HG3 D:GLU262 4.3 25.6 1.0
O D:HOH1373 4.3 21.3 1.0
O D:HOH1010 4.4 27.1 1.0
OG D:SER260 4.4 22.3 1.0
HB3 D:ASP354 4.4 31.0 1.0
OD2 D:ASP255 4.5 19.9 1.0
OD1 D:ASP354 4.5 29.5 1.0
H D:ASN263 4.6 18.9 1.0
HB2 D:ASP255 4.7 21.3 1.0
O D:HOH1379 4.7 19.6 1.0
HB2 D:ASN263 4.8 20.4 1.0
CB D:ASN263 4.8 17.0 1.0
O D:HOH1148 4.8 16.7 1.0
O D:HOH1149 4.9 21.3 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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