Magnesium in PDB 4mdb: Structure of MOS1 Transposase Catalytic Domain and Raltegravir with Mg

The structure of Structure of MOS1 Transposase Catalytic Domain and Raltegravir with Mg, PDB code: 4mdb was solved by J.M.Richardson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.29 / 1.70
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	44.240, 44.240, 206.280, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 24.1

The structure of Structure of MOS1 Transposase Catalytic Domain and Raltegravir with Mg also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Magnesium atom in the Structure of MOS1 Transposase Catalytic Domain and Raltegravir with Mg (pdb code 4mdb). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Structure of MOS1 Transposase Catalytic Domain and Raltegravir with Mg, PDB code: 4mdb:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Structure of MOS1 Transposase Catalytic Domain and Raltegravir with Mg


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of MOS1 Transposase Catalytic Domain and Raltegravir with Mg within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:13.3 occ:1.00 OD2 A:ASP156 1.9 11.3 1.0 OAH A:RLT401 2.0 18.0 1.0 O A:HOH533 2.0 15.0 1.0 OD1 A:ASP284 2.1 14.5 1.0 OAG A:RLT401 2.1 18.4 1.0 OD2 A:ASP284 2.3 15.4 1.0 CG A:ASP284 2.5 12.5 1.0 CBD A:RLT401 2.8 22.3 1.0 CAZ A:RLT401 2.9 19.9 1.0 CG A:ASP156 3.0 12.3 1.0 OD1 A:ASP156 3.6 11.4 1.0 MG A:MG403 3.6 13.3 1.0 O A:HOH516 3.8 17.4 1.0 O A:HOH546 3.9 14.8 1.0 CB A:ASP284 4.0 12.9 1.0 O A:HOH573 4.0 28.4 1.0 O A:GLU157 4.1 14.8 1.0 NBE A:RLT401 4.2 28.5 1.0 O A:HOH577 4.3 25.3 1.0 CB A:ASP156 4.3 12.3 1.0 CBB A:RLT401 4.3 23.0 1.0 CD2 A:PHE288 4.4 13.6 1.0 CE2 A:PHE288 4.5 12.6 1.0 OD2 A:ASP249 4.6 14.4 1.0 CAB A:RLT401 4.6 24.3 1.0 CA A:ASP284 4.8 12.9 1.0 OAE A:RLT401 4.8 16.9 1.0 O A:HOH605 4.9 44.1 1.0

Magnesium binding site 2 out of 2 in the Structure of MOS1 Transposase Catalytic Domain and Raltegravir with Mg


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of MOS1 Transposase Catalytic Domain and Raltegravir with Mg within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:13.3 occ:1.00 OAE A:RLT401 2.0 16.9 1.0 OD1 A:ASP156 2.1 11.4 1.0 O A:HOH549 2.1 14.8 1.0 OD2 A:ASP249 2.1 14.4 1.0 O A:HOH546 2.1 14.8 1.0 OAH A:RLT401 2.1 18.0 1.0 CG A:ASP156 3.0 12.3 1.0 CAZ A:RLT401 3.0 19.9 1.0 CAU A:RLT401 3.1 25.6 1.0 CG A:ASP249 3.2 12.8 1.0 OD2 A:ASP156 3.4 11.3 1.0 CBB A:RLT401 3.5 23.0 1.0 OD1 A:ASP249 3.5 14.2 1.0 MG A:MG402 3.6 13.3 1.0 O A:HOH516 3.8 17.4 1.0 OE2 A:GLU157 3.9 19.5 1.0 O A:HOH503 4.0 13.0 1.0 O A:HOH579 4.1 31.3 1.0 NAR A:RLT401 4.3 28.3 1.0 O A:HOH533 4.3 15.0 1.0 CBD A:RLT401 4.3 22.3 1.0 O A:GLU157 4.4 14.8 1.0 CB A:ASP156 4.4 12.3 1.0 N A:GLU157 4.4 13.4 1.0 CB A:ASP249 4.5 13.9 1.0 OAG A:RLT401 4.8 18.4 1.0 O A:HOH578 4.8 42.6 1.0 OD2 A:ASP284 4.8 15.4 1.0 CA A:ASP156 4.8 11.7 1.0 NAQ A:RLT401 4.8 24.1 1.0 CAN A:RLT401 4.8 32.8 1.0

U.M.Wolkowicz, E.R.Morris, M.Robson, M.Trubitsyna, J.M.Richardson. Structural Basis of MOS1 Transposase Inhibition By the Anti-Retroviral Drug Raltegravir. Acs Chem.Biol. V. 9 743 2014.
ISSN: ISSN 1554-8929
PubMed: 24397848
DOI: 10.1021/CB400791U