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Magnesium in PDB 6f9r: Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat-Asp.

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

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

Protein crystallography data

The structure of Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat-Asp., PDB code: 6f9r 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) 44.39 / 1.85
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 72.591, 76.966, 82.637, 88.43, 64.40, 75.32
R / Rfree (%) 19.8 / 22.8

Other elements in 6f9r:

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

Zinc (Zn) 2 atoms
Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat-Asp. (pdb code 6f9r). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat-Asp., PDB code: 6f9r:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 6f9r

Go back to Magnesium Binding Sites List in 6f9r
Magnesium binding site 1 out of 3 in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat-Asp.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat-Asp. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg714

b:26.1
occ:1.00
 O A:HOH823 2.3 28.4 1.0
OE2 A:GLU262 2.3 39.8 1.0
O A:HOH1067 2.4 32.2 1.0
OD1 A:ASN263 2.5 25.5 1.0
O A:HOH1085 2.7 34.8 1.0
OD2 A:ASP354 2.8 55.4 1.0
CD A:GLU262 3.3 44.9 1.0
CG A:ASN263 3.6 34.3 1.0
HG2 A:GLU262 3.6 35.6 1.0
CG A:ASP354 3.8 50.1 1.0
HD21 A:ASN263 3.8 36.2 1.0
HB2 A:ASP354 3.9 43.8 1.0
CG A:GLU262 3.9 29.6 1.0
O A:HOH900 4.0 23.7 1.0
OG A:SER260 4.0 31.7 1.0
HG A:SER260 4.1 38.0 1.0
ND2 A:ASN263 4.1 30.1 1.0
OE1 A:GLU262 4.1 28.5 1.0
HG3 A:GLU262 4.1 35.6 1.0
HB3 A:ASP354 4.2 43.8 1.0
CB A:ASP354 4.2 36.5 1.0
O A:HOH843 4.2 35.6 1.0
O A:HOH1101 4.4 35.7 1.0
HB2 A:ASP255 4.4 29.1 1.0
O A:HOH1109 4.5 30.5 1.0
OD2 A:ASP255 4.6 27.2 1.0
H A:ASN263 4.6 23.1 1.0
HB2 A:ASN263 4.7 31.3 1.0
CB A:ASN263 4.8 26.1 1.0
OD1 A:ASP354 4.9 71.3 1.0
O A:HOH1058 4.9 35.7 1.0
O A:GLY254 5.0 24.1 1.0
HD22 A:ASN263 5.0 36.2 1.0
O A:HOH986 5.0 23.7 1.0

Magnesium binding site 2 out of 3 in 6f9r

Go back to Magnesium Binding Sites List in 6f9r
Magnesium binding site 2 out of 3 in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat-Asp.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat-Asp. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg715

b:45.6
occ:1.00
 HD21 B:ASN263 1.8 45.9 1.0
ND2 B:ASN263 2.3 38.3 1.0
O B:HOH1059 2.3 41.9 1.0
HD22 B:ASN263 2.4 45.9 1.0
O B:HOH1056 2.5 37.2 1.0
OE2 B:GLU262 2.5 34.7 0.5
OD2 B:ASP354 2.5 43.6 1.0
OE1 B:GLU262 2.7 34.6 0.5
CD B:GLU262 3.0 36.4 0.5
CG B:ASN263 3.3 38.5 1.0
CG B:ASP354 3.7 37.3 1.0
HB3 B:ASP354 3.8 35.2 1.0
HA B:ASN263 3.8 40.3 1.0
OD1 B:ASN263 3.8 45.9 1.0
O B:HOH823 3.9 40.9 1.0
HB B:THR352 4.0 36.7 1.0
H B:ASP354 4.1 32.5 1.0
CB B:ASP354 4.3 29.3 1.0
HG1 B:THR352 4.3 38.4 1.0
HB1 B:ALA148 4.3 38.9 1.0
HG3 B:GLU262 4.4 45.7 0.5
CB B:ASN263 4.5 33.8 1.0
HG2 B:GLU262 4.5 45.7 0.5
CA B:ASN263 4.5 33.5 1.0
CG B:GLU262 4.5 37.0 0.5
OD1 B:ASP354 4.7 42.5 1.0
HG23 B:THR352 4.7 35.9 1.0
MG B:MG716 4.7 44.0 1.0
CB B:THR352 4.7 30.6 1.0
OG1 B:THR352 4.8 31.9 1.0
HB3 B:ASN263 4.8 40.5 1.0
N B:ASP354 4.9 27.0 1.0
HG3 B:GLU262 4.9 44.4 0.5
HG2 B:GLU262 4.9 44.4 0.5
N B:ASN263 4.9 29.3 1.0
CG B:GLU262 4.9 38.1 0.5
OG1 B:THR280 4.9 33.1 1.0
HB2 B:ASP354 5.0 35.2 1.0

Magnesium binding site 3 out of 3 in 6f9r

Go back to Magnesium Binding Sites List in 6f9r
Magnesium binding site 3 out of 3 in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat-Asp.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat-Asp. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg716

b:44.0
occ:1.00
 OE2 B:GLU262 2.6 34.7 0.5
OE2 B:GLU262 2.8 31.1 0.5
HG2 B:GLU262 3.1 44.4 0.5
HG3 B:GLU262 3.2 44.4 0.5
O B:HOH1128 3.3 39.2 1.0
HG2 B:GLU262 3.4 45.7 0.5
CD B:GLU262 3.4 36.4 0.5
CG B:GLU262 3.4 37.0 0.5
OD1 B:ASN263 3.4 45.9 1.0
CD B:GLU262 3.5 37.9 0.5
HB2 B:ASP354 3.6 35.2 1.0
CG B:ASP354 3.7 37.3 1.0
HG3 B:GLU262 3.8 45.7 0.5
CG B:GLU262 3.8 38.1 0.5
OD1 B:ASP354 3.8 42.5 1.0
HB3 B:ASP354 3.9 35.2 1.0
HB3 B:SER260 4.0 31.4 0.3
HB3 B:SER260 4.0 31.2 0.7
CB B:ASP354 4.0 29.3 1.0
OD2 B:ASP354 4.0 43.6 1.0
OG B:SER260 4.1 27.4 0.7
O B:HOH838 4.2 25.4 1.0
HB2 B:SER260 4.3 31.4 0.3
CG B:ASN263 4.3 38.5 1.0
HB2 B:ASP255 4.5 30.5 1.0
HD21 B:ASN263 4.5 45.9 1.0
OE1 B:GLU262 4.5 34.6 0.5
CB B:SER260 4.6 25.9 0.7
CB B:SER260 4.6 26.2 0.3
OE1 B:GLU262 4.6 32.8 0.5
O B:HOH1160 4.6 42.7 1.0
MG B:MG715 4.7 45.6 1.0
OD2 B:ASP255 4.8 36.5 1.0
ND2 B:ASN263 4.8 38.3 1.0
O B:HOH858 4.8 34.4 1.0
H B:ASN263 4.9 35.2 1.0
HG B:SER260 4.9 32.9 0.7
CB B:GLU262 5.0 32.3 0.5

Reference:

G.E.Cozier, S.L.Schwager, R.K.Sharma, K.Chibale, E.D.Sturrock, K.R.Acharya. Crystal Structures of Sampatrilat and Sampatrilat-Asp in Complex with Human Ace - A Molecular Basis For Domain Selectivity. Febs J. V. 285 1477 2018.
ISSN: ISSN 1742-4658
PubMed: 29476645
DOI: 10.1111/FEBS.14421
Page generated: Tue Oct 1 00:14:13 2024

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