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: Mon Dec 14 22:39:10 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy