Magnesium in PDB 6oaq: Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State

The structure of Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State, PDB code: 6oaq was solved by S.Heewhan, R.Zhong, Z.Xiaoli, B.Sepalika, Y.Xiaojing, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.29 / 2.54
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	73.526, 73.526, 253.591, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 24.1

The structure of Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Magnesium atom in the Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State (pdb code 6oaq). 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 of A Dual Sensor Histidine Kinase in BEF3- Bound State, PDB code: 6oaq:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State


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 A Dual Sensor Histidine Kinase in BEF3- Bound State within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:65.7 occ:1.00 OD2 A:ASP59 2.1 71.7 1.0 F3 A:BEF401 2.1 87.4 1.0 O A:HOH501 2.1 69.2 1.0 OD1 A:ASP13 2.1 85.9 1.0 O A:ARG61 2.3 75.8 1.0 O A:HOH513 2.6 70.5 1.0 CG A:ASP13 3.0 82.5 1.0 BE A:BEF401 3.1 37.0 1.0 OD2 A:ASP13 3.2 86.9 1.0 CG A:ASP59 3.2 69.5 1.0 C A:ARG61 3.5 74.3 1.0 OD1 A:ASP12 3.5 80.2 1.0 OD1 A:ASP59 3.8 74.5 1.0 CB A:ARG61 4.2 83.0 1.0 CA A:ARG61 4.2 72.5 1.0 F2 A:BEF401 4.3 61.5 1.0 N A:ASP13 4.4 62.0 1.0 F1 A:BEF401 4.4 79.6 1.0 CB A:ASP13 4.4 73.6 1.0 CB A:ASP59 4.4 61.8 1.0 N A:ARG61 4.5 66.7 1.0 CG A:ASP12 4.5 75.6 1.0 NZ A:LYS111 4.5 72.3 1.0 N A:LEU62 4.5 71.8 1.0 CA A:LEU62 4.8 69.7 1.0 OD2 A:ASP12 4.8 75.9 1.0 CA A:ASP13 4.9 66.7 1.0 CD2 A:LEU62 4.9 61.6 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State


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 A Dual Sensor Histidine Kinase in BEF3- Bound State within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg402 b:53.5 occ:1.00 OD2 B:ASP59 2.1 50.2 1.0 O B:HOH505 2.1 65.2 1.0 O B:HOH510 2.1 54.5 1.0 O B:HOH506 2.2 67.0 1.0 OD1 B:ASP13 2.2 69.8 1.0 O B:ARG61 2.4 57.4 1.0 CG B:ASP59 3.1 51.4 1.0 CG B:ASP13 3.1 67.8 1.0 OD2 B:ASP13 3.4 69.0 1.0 OD1 B:ASP59 3.4 59.7 1.0 C B:ARG61 3.6 57.0 1.0 OD1 B:ASP12 3.6 62.4 1.0 CB B:ARG61 4.1 52.7 1.0 CA B:ARG61 4.3 54.7 1.0 N B:ASP13 4.3 56.3 1.0 CB B:ASP59 4.4 52.3 1.0 CG B:ASP12 4.4 57.6 1.0 N B:ARG61 4.5 54.8 1.0 CB B:ASP13 4.5 59.8 1.0 NZ B:LYS111 4.6 62.6 1.0 N B:LEU62 4.6 54.3 1.0 CG B:ARG61 4.7 56.0 1.0 OD2 B:ASP12 4.7 64.0 1.0 CA B:LEU62 4.9 49.8 1.0 CA B:ASP13 4.9 56.5 1.0 CD2 B:LEU62 5.0 50.8 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State


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 A Dual Sensor Histidine Kinase in BEF3- Bound State within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg403 b:95.7 occ:1.00 O B:HOH517 1.9 74.6 1.0 O B:HOH502 2.0 64.3 1.0 O A:HOH509 2.1 67.8 1.0 OD2 B:ASP107 3.2 70.8 1.0 OD1 A:ASP107 4.0 71.7 1.0 OD1 B:ASP107 4.0 67.6 1.0 CG B:ASP107 4.0 62.7 1.0 OD2 A:ASP107 4.0 74.7 1.0 CD2 A:LEU109 4.2 66.8 1.0 CG A:ASP107 4.4 70.5 1.0 OE2 A:GLU118 4.6 84.7 1.0 O A:TYR108 4.9 74.4 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg404 b:89.9 occ:1.00 O A:HOH517 2.4 1.0 1.0 O A:HOH519 2.5 65.2 1.0 O B:HOH519 2.5 67.1 1.0 OG1 B:THR129 3.2 67.7 1.0 O B:GLY125 4.1 59.1 1.0 OG1 A:THR129 4.2 61.1 1.0 CB B:THR129 4.4 65.5 1.0 C B:GLY125 4.5 52.3 1.0 CA B:GLY125 4.6 50.0 1.0 O A:HOH505 4.8 54.9 1.0 O B:GLN106 4.8 57.4 1.0

H.Shin, Z.Ren, X.Zeng, S.Bandara, X.Yang. Structural Basis of Molecular Logic or in A Dual-Sensor Histidine Kinase. Proc.Natl.Acad.Sci.Usa V. 116 19973 2019.
ISSN: ESSN 1091-6490
PubMed: 31527275
DOI: 10.1073/PNAS.1910855116