Manganese in PDB 4mda: Structure of MOS1 Transposase Catalytic Domain and Raltegravir with Mn

The structure of Structure of MOS1 Transposase Catalytic Domain and Raltegravir with Mn, PDB code: 4mda 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)	41.01 / 1.70
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	44.580, 44.580, 209.230, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 24.1

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

Fluorine

(F)

1 atom

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

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


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Structure of MOS1 Transposase Catalytic Domain and Raltegravir with Mn within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn401 b:9.4 occ:1.00 O A:HOH555 2.2 11.0 1.0 OAH A:RLT403 2.2 13.6 1.0 OAE A:RLT403 2.2 15.0 1.0 O A:HOH552 2.2 12.1 1.0 OD1 A:ASP156 2.2 8.1 1.0 OD2 A:ASP249 2.2 10.2 1.0 CAZ A:RLT403 3.1 14.7 1.0 CG A:ASP156 3.1 8.5 1.0 CAU A:RLT403 3.2 18.9 1.0 CG A:ASP249 3.2 8.9 1.0 OD2 A:ASP156 3.4 8.1 1.0 OD1 A:ASP249 3.5 9.9 1.0 CBB A:RLT403 3.5 14.0 1.0 MN A:MN402 3.7 10.2 1.0 OE2 A:GLU157 3.9 11.4 1.0 O A:HOH518 4.0 11.2 1.0 O A:HOH594 4.1 22.7 1.0 O A:HOH504 4.2 8.3 1.0 O A:HOH593 4.3 36.5 1.0 O A:GLU157 4.4 11.6 1.0 NAR A:RLT403 4.4 19.3 1.0 CBD A:RLT403 4.4 14.0 1.0 CB A:ASP156 4.5 8.1 1.0 O A:HOH536 4.6 10.8 1.0 CB A:ASP249 4.6 10.2 1.0 N A:GLU157 4.6 9.8 1.0 OAG A:RLT403 4.9 12.2 1.0 NAQ A:RLT403 4.9 16.8 1.0 OD2 A:ASP284 5.0 10.5 1.0 CAN A:RLT403 5.0 20.6 1.0 CA A:ASP156 5.0 8.3 1.0

Manganese binding site 2 out of 2 in the Structure of MOS1 Transposase Catalytic Domain and Raltegravir with Mn


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Structure of MOS1 Transposase Catalytic Domain and Raltegravir with Mn within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn402 b:10.2 occ:1.00 OD2 A:ASP156 2.1 8.1 1.0 OAH A:RLT403 2.1 13.6 1.0 OD1 A:ASP284 2.1 10.1 1.0 O A:HOH536 2.1 10.8 1.0 OAG A:RLT403 2.3 12.2 1.0 OD2 A:ASP284 2.4 10.5 1.0 CG A:ASP284 2.6 8.2 1.0 CBD A:RLT403 2.9 14.0 1.0 CAZ A:RLT403 3.0 14.7 1.0 CG A:ASP156 3.2 8.5 1.0 MN A:MN401 3.7 9.4 1.0 OD1 A:ASP156 3.8 8.1 1.0 O A:HOH518 3.9 11.2 1.0 O A:HOH552 3.9 12.1 1.0 O A:HOH588 4.1 22.9 1.0 O A:GLU157 4.1 11.6 1.0 CB A:ASP284 4.1 8.4 1.0 NBE A:RLT403 4.3 18.4 1.0 O A:HOH592 4.3 22.1 1.0 CD2 A:PHE288 4.4 8.6 1.0 CBB A:RLT403 4.4 14.0 1.0 CB A:ASP156 4.4 8.1 1.0 CE2 A:PHE288 4.4 8.3 1.0 CAB A:RLT403 4.7 16.6 1.0 OD2 A:ASP249 4.7 10.2 1.0 O A:HOH593 4.7 36.5 1.0 CA A:ASP284 4.9 7.9 1.0 OAE A:RLT403 5.0 15.0 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