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Magnesium in PDB 6f9v: Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat.

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

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

Protein crystallography data

The structure of Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat., PDB code: 6f9v 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) 21.97 / 1.69
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 73.224, 77.215, 83.107, 88.36, 64.20, 75.29
R / Rfree (%) 18.3 / 21.2

Other elements in 6f9v:

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

Zinc (Zn) 2 atoms
Chlorine (Cl) 4 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. (pdb code 6f9v). 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., PDB code: 6f9v:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 6f9v

Go back to Magnesium Binding Sites List in 6f9v
Magnesium binding site 1 out of 3 in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat.


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. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg714

b:33.3
occ:1.00
 OD1 A:ASN263 2.3 35.4 1.0
OE2 A:GLU262 2.3 32.5 0.6
O A:HOH1109 2.4 49.5 1.0
O A:HOH1014 2.4 34.9 1.0
OD1 A:ASP354 2.4 40.7 1.0
OE1 A:GLU262 2.5 30.9 0.6
O A:HOH1108 2.7 42.7 1.0
CD A:GLU262 2.7 30.6 0.6
CG A:ASN263 3.3 38.8 1.0
CG A:ASP354 3.4 36.4 1.0
HB3 A:ASP354 3.6 34.3 1.0
HD21 A:ASN263 3.6 45.6 1.0
ND2 A:ASN263 3.8 38.0 1.0
HA A:ASN263 3.9 33.0 1.0
HB A:THR352 3.9 38.8 1.0
H A:ASP354 3.9 30.3 1.0
CB A:ASP354 4.1 28.6 1.0
HG1 A:THR352 4.1 34.3 1.0
O A:HOH886 4.1 33.2 1.0
HG2 A:GLU262 4.2 36.3 0.4
CG A:GLU262 4.3 33.4 0.6
OD2 A:ASP354 4.4 39.9 1.0
O A:HOH1238 4.4 48.3 1.0
HB1 A:ALA148 4.4 47.7 1.0
CB A:ASN263 4.5 32.5 1.0
HG21 A:THR352 4.5 34.0 1.0
CA A:ASN263 4.5 27.5 1.0
OG1 A:THR352 4.6 28.6 1.0
CB A:THR352 4.6 32.3 1.0
HG3 A:GLU262 4.6 40.0 0.6
O A:HOH916 4.6 37.8 1.0
HD22 A:ASN263 4.7 45.6 1.0
HG2 A:GLU262 4.7 40.0 0.6
HG3 A:GLU262 4.7 36.3 0.4
MG A:MG715 4.7 35.8 1.0
N A:ASP354 4.7 25.3 1.0
HB2 A:ASP354 4.7 34.3 1.0
O A:HOH1054 4.8 41.1 1.0
N A:ASN263 4.8 27.6 1.0
HB2 A:GLU262 4.9 35.3 0.6
CG A:GLU262 4.9 30.3 0.4
HB3 A:ASN263 4.9 39.1 1.0

Magnesium binding site 2 out of 3 in 6f9v

Go back to Magnesium Binding Sites List in 6f9v
Magnesium binding site 2 out of 3 in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat.


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. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg715

b:35.8
occ:1.00
 OE2 A:GLU262 2.6 32.5 0.6
OE2 A:GLU262 2.8 28.7 0.4
HG2 A:GLU262 2.9 40.0 0.6
O A:HOH1233 3.1 38.5 1.0
HG3 A:GLU262 3.2 40.0 0.6
CG A:GLU262 3.3 33.4 0.6
CD A:GLU262 3.3 30.6 0.6
HD21 A:ASN263 3.5 45.6 1.0
OD2 A:ASP354 3.5 39.9 1.0
HG2 A:GLU262 3.5 36.3 0.4
CD A:GLU262 3.6 30.8 0.4
HB2 A:ASP354 3.7 34.3 1.0
CG A:ASP354 3.7 36.4 1.0
ND2 A:ASN263 3.8 38.0 1.0
HB3 A:SER260 3.8 30.0 0.7
O A:HOH916 3.9 37.8 1.0
HB3 A:SER260 3.9 30.6 0.3
HD22 A:ASN263 3.9 45.6 1.0
O A:HOH1187 4.0 32.1 0.8
CG A:GLU262 4.0 30.3 0.4
CB A:ASP354 4.1 28.6 1.0
HB3 A:ASP354 4.1 34.3 1.0
O A:HOH867 4.1 27.4 1.0
OG A:SER260 4.1 28.2 0.7
HG3 A:GLU262 4.2 36.3 0.4
OD1 A:ASP354 4.3 40.7 1.0
HB2 A:SER260 4.3 30.6 0.3
O A:HOH1265 4.3 30.8 1.0
CB A:SER260 4.5 25.0 0.7
OE1 A:GLU262 4.5 26.7 0.4
O A:HOH1263 4.5 34.9 1.0
OE1 A:GLU262 4.5 30.9 0.6
CG A:ASN263 4.5 38.8 1.0
CB A:SER260 4.6 25.5 0.3
OD2 A:ASP255 4.6 37.9 1.0
HB2 A:ASP255 4.6 34.6 1.0
MG A:MG714 4.7 33.3 1.0
H A:ASN263 4.8 33.1 1.0
O A:HOH847 4.8 30.4 1.0
CB A:GLU262 4.9 29.4 0.6
OD1 A:ASN263 4.9 35.4 1.0
HG A:SER260 4.9 33.8 0.7
HB2 A:SER260 4.9 30.0 0.7
HG A:SER260 4.9 38.0 0.3
O A:HOH1109 5.0 49.5 1.0
O A:HOH854 5.0 30.3 1.0
H A:GLU262 5.0 29.1 0.4

Magnesium binding site 3 out of 3 in 6f9v

Go back to Magnesium Binding Sites List in 6f9v
Magnesium binding site 3 out of 3 in the Crystal Structure of Human Angiotensin-1 Converting Enzyme N-Domain in Complex with Sampatrilat.


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. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg708

b:24.3
occ:1.00
 OE2 B:GLU262 2.2 35.7 1.0
O B:HOH1127 2.3 29.2 1.0
O B:HOH895 2.3 28.8 1.0
OD2 B:ASP354 2.5 39.2 1.0
OD1 B:ASN263 2.5 31.3 1.0
O B:HOH1143 2.7 32.7 1.0
CD B:GLU262 3.3 38.5 1.0
HD21 B:ASN263 3.5 40.1 1.0
CG B:ASN263 3.5 34.9 1.0
CG B:ASP354 3.6 42.5 1.0
HG2 B:GLU262 3.8 38.8 1.0
HG B:SER260 3.8 33.3 1.0
ND2 B:ASN263 3.9 33.4 1.0
HB2 B:ASP354 4.0 44.5 1.0
O B:HOH956 4.0 25.9 1.0
CG B:GLU262 4.1 32.3 1.0
OE1 B:GLU262 4.2 30.1 1.0
CB B:ASP354 4.3 37.0 1.0
OG B:SER260 4.3 27.7 1.0
O B:HOH983 4.3 43.0 1.0
HB3 B:ASP354 4.3 44.5 1.0
HG3 B:GLU262 4.3 38.8 1.0
O B:HOH1016 4.4 34.4 1.0
O B:HOH1159 4.4 26.8 1.0
OD1 B:ASP354 4.4 42.7 1.0
O B:HOH1173 4.5 31.7 1.0
OD2 B:ASP255 4.6 28.7 1.0
HB2 B:ASP255 4.6 30.6 1.0
H B:ASN263 4.6 28.5 1.0
O B:HOH1098 4.7 35.7 1.0
HD22 B:ASN263 4.7 40.1 1.0
O B:HOH967 4.8 26.9 1.0
CB B:ASN263 4.9 29.1 1.0
HB2 B:ASN263 4.9 35.0 1.0
O B:GLY254 5.0 25.2 1.0

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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