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Magnesium in PDB 4phl: TBRPDEB1-Inhibitor Complex

Protein crystallography data

The structure of TBRPDEB1-Inhibitor Complex, PDB code: 4phl was solved by M.S.Choy, N.Bland, W.Peti, R.Page, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.96 / 1.95
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 110.195, 119.265, 68.144, 90.00, 106.97, 90.00
R / Rfree (%) 16 / 19.2

Other elements in 4phl:

The structure of TBRPDEB1-Inhibitor Complex also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Zinc (Zn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the TBRPDEB1-Inhibitor Complex (pdb code 4phl). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the TBRPDEB1-Inhibitor Complex, PDB code: 4phl:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 4phl

Go back to Magnesium Binding Sites List in 4phl
Magnesium binding site 1 out of 2 in the TBRPDEB1-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of TBRPDEB1-Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1002

b:28.6
occ:1.00
O A:HOH1194 2.1 27.3 1.0
O A:HOH1189 2.1 29.9 1.0
O A:HOH1164 2.1 23.2 1.0
OD1 A:ASP710 2.1 22.5 1.0
O A:HOH1155 2.1 28.9 1.0
O A:HOH1259 2.2 29.4 1.0
CG A:ASP710 3.2 21.5 1.0
OD2 A:ASP710 3.7 24.1 1.0
ZN A:ZN1001 4.0 28.3 1.0
OG1 A:THR783 4.0 27.6 1.0
OE2 A:GLU742 4.1 29.1 1.0
O A:HOH1143 4.1 32.5 1.0
O A:HIS709 4.1 23.0 1.0
NE2 A:HIS745 4.1 22.6 1.0
CD2 A:HIS709 4.2 18.4 1.0
OD2 A:ASP822 4.3 24.6 1.0
N22 A:PIL1003 4.4 62.3 0.8
O A:HOH1147 4.4 29.5 1.0
CD2 A:HIS745 4.5 21.2 1.0
CB A:THR783 4.6 26.4 1.0
CB A:ASP710 4.6 21.6 1.0
CD2 A:HIS713 4.6 21.5 1.0
O A:HOH1232 4.6 41.8 1.0
NE2 A:HIS709 4.7 19.1 1.0
C21 A:PIL1003 4.8 61.4 0.8
CA A:ASP710 4.8 18.1 1.0
CD2 A:HIS669 4.8 20.9 1.0
NE2 A:HIS669 4.8 22.0 1.0
CD A:GLU742 4.9 27.8 1.0
O A:THR783 4.9 24.2 1.0
C23 A:PIL1003 4.9 62.1 0.8
CG A:GLU742 4.9 24.4 1.0
NE2 A:HIS713 5.0 22.4 1.0
C A:HIS709 5.0 20.7 1.0

Magnesium binding site 2 out of 2 in 4phl

Go back to Magnesium Binding Sites List in 4phl
Magnesium binding site 2 out of 2 in the TBRPDEB1-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of TBRPDEB1-Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg1002

b:50.6
occ:1.00
O B:HOH1334 2.1 33.1 1.0
O B:HOH1156 2.1 25.4 1.0
O B:HOH1253 2.1 39.3 1.0
O B:HOH1184 2.1 33.1 1.0
OD1 B:ASP710 2.2 23.5 1.0
O B:HOH1289 2.2 25.7 1.0
CG B:ASP710 3.3 21.0 1.0
OD2 B:ASP710 3.7 20.6 1.0
ZN B:ZN1001 4.0 28.4 1.0
OG1 B:THR783 4.1 24.0 1.0
O B:HOH1208 4.1 35.5 1.0
NE2 B:HIS745 4.1 20.2 1.0
O B:HIS709 4.2 19.6 1.0
OD2 B:ASP822 4.2 25.4 1.0
CD2 B:HIS709 4.3 17.2 1.0
O B:HOH1197 4.3 36.4 1.0
OE2 B:GLU742 4.3 27.7 1.0
N22 B:PIL1003 4.4 57.3 0.8
CD2 B:HIS745 4.5 19.6 1.0
CB B:ASP710 4.6 18.9 1.0
CD2 B:HIS713 4.6 21.9 1.0
CB B:THR783 4.6 21.3 1.0
O B:HOH1348 4.6 54.9 1.0
CD2 B:HIS669 4.7 22.4 1.0
NE2 B:HIS669 4.7 22.2 1.0
NE2 B:HIS709 4.7 19.7 1.0
CA B:ASP710 4.8 20.4 1.0
C21 B:PIL1003 4.9 57.4 0.8
NE2 B:HIS713 4.9 23.5 1.0

Reference:

N.Bland, M.S.Choy, M.Pollastri, R.Campbell, W.Peti, R.Page. TBRPDEB1-Inhibitor Complex To Be Published.
Page generated: Tue Aug 20 01:21:52 2024

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