Magnesium in PDB 6hqu: Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2

The structure of Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2, PDB code: 6hqu was solved by T.Pantelejevs, L.Lindenburg, M.Hyvonen, F.Hollfelder, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	85.87 / 1.97
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	114.403, 75.473, 114.792, 90.00, 97.06, 90.00
R / Rfree (%)	26.3 / 27.1

The binding sites of Magnesium atom in the Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2 (pdb code 6hqu). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2, PDB code: 6hqu:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in the Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:40.5 occ:1.00 O1B A:ADP401 2.2 38.8 1.0 O A:HOH504 2.2 38.5 1.0 O A:HOH501 2.2 39.8 1.0 O A:HOH532 2.2 35.9 1.0 OG1 A:THR145 2.2 37.7 1.0 O A:HOH502 2.2 38.4 1.0 CB A:THR145 3.3 36.6 1.0 PB A:ADP401 3.4 40.4 1.0 O3B A:ADP401 3.5 41.6 1.0 O2A A:ADP401 3.9 44.1 1.0 O A:HOH505 4.0 55.6 1.0 N A:THR145 4.1 35.0 1.0 CA A:THR145 4.2 34.5 1.0 OD2 A:ASP238 4.3 43.6 1.0 OG1 A:THR176 4.3 43.2 1.0 OD1 A:ASP238 4.3 44.3 1.0 CG2 A:THR145 4.3 31.7 1.0 O3A A:ADP401 4.4 41.8 1.0 O2B A:ADP401 4.5 38.2 1.0 PA A:ADP401 4.5 43.6 1.0 CG A:ASP238 4.7 42.9 1.0 NZ A:LYS144 4.8 35.7 1.0 O1A A:ADP401 4.9 43.0 1.0 CE A:LYS144 4.9 35.1 1.0 CB A:THR176 4.9 43.9 1.0 CG2 A:THR176 4.9 40.4 1.0 OE1 A:GLN284 5.0 59.4 1.0

Magnesium binding site 2 out of 8 in the Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg402 b:53.3 occ:1.00 O B:HOH525 1.9 49.2 1.0 O B:HOH520 2.0 38.7 1.0 O B:HOH506 2.0 41.1 1.0 O B:HOH526 2.0 49.1 1.0 OG1 B:THR145 2.2 42.2 1.0 O2B B:ADP401 2.2 43.7 1.0 CB B:THR145 3.4 43.7 1.0 PB B:ADP401 3.5 45.2 1.0 O3B B:ADP401 3.7 45.5 1.0 OE1 B:GLU174 3.9 76.0 1.0 O B:HOH503 4.1 51.0 1.0 OD2 B:ASP238 4.1 48.2 1.0 N B:THR145 4.1 38.9 1.0 O2A B:ADP401 4.1 48.8 1.0 CA B:THR145 4.3 38.5 1.0 OG1 B:THR176 4.3 53.1 1.0 OD1 B:ASP238 4.3 43.9 1.0 CG2 B:THR145 4.4 42.8 1.0 O3A B:ADP401 4.5 46.4 1.0 CG2 B:THR176 4.5 52.6 1.0 O1B B:ADP401 4.5 45.2 1.0 PA B:ADP401 4.5 48.1 1.0 O1A B:ADP401 4.6 48.9 1.0 CB B:THR176 4.6 53.6 1.0 CG B:ASP238 4.7 43.5 1.0 CD B:GLU174 5.0 79.8 1.0

Magnesium binding site 3 out of 8 in the Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg402 b:41.7 occ:1.00 O C:HOH505 2.2 48.4 1.0 O2B C:ADP401 2.2 43.7 1.0 O C:HOH515 2.2 39.4 1.0 OG1 C:THR145 2.2 45.6 1.0 O C:HOH507 2.4 45.6 1.0 O C:HOH501 2.4 42.5 1.0 PB C:ADP401 3.3 43.7 1.0 CB C:THR145 3.3 45.4 1.0 O1B C:ADP401 3.4 44.0 1.0 O1A C:ADP401 3.8 43.9 1.0 OE1 C:GLU174 3.9 86.8 1.0 N C:THR145 4.0 38.3 1.0 O3A C:ADP401 4.2 45.0 1.0 CA C:THR145 4.2 38.2 1.0 OD2 C:ASP238 4.2 48.8 1.0 PA C:ADP401 4.3 44.3 1.0 O C:HOH529 4.3 58.0 1.0 CG2 C:THR145 4.3 44.2 1.0 OG1 C:THR176 4.3 52.0 1.0 OD1 C:ASP238 4.3 48.2 1.0 O C:HOH519 4.4 47.1 1.0 O3B C:ADP401 4.4 41.1 1.0 O2A C:ADP401 4.5 44.7 1.0 CG C:ASP238 4.7 47.9 1.0 CB C:THR176 4.9 52.5 1.0 CG2 C:THR176 4.9 51.8 1.0 CB C:LYS144 4.9 40.6 1.0 CD C:GLU174 4.9 86.2 1.0

Magnesium binding site 4 out of 8 in the Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg402 b:44.5 occ:1.00 O D:HOH510 1.9 48.9 1.0 O D:HOH512 2.0 43.6 1.0 OG1 D:THR145 2.2 41.7 1.0 O2B D:ADP401 2.2 39.3 1.0 O D:HOH505 2.3 44.2 1.0 O D:HOH504 2.3 43.8 1.0 CB D:THR145 3.2 44.4 1.0 PB D:ADP401 3.4 43.0 1.0 O3B D:ADP401 3.5 46.7 1.0 N D:THR145 4.0 39.7 1.0 O2A D:ADP401 4.0 45.9 1.0 OE1 D:GLU174 4.1 86.2 1.0 OD2 D:ASP238 4.1 49.4 1.0 CA D:THR145 4.1 39.7 1.0 OD1 D:ASP238 4.2 49.2 1.0 OG1 D:THR176 4.2 56.0 1.0 CG2 D:THR145 4.3 43.4 1.0 O D:HOH525 4.3 52.7 1.0 O D:HOH538 4.3 52.6 1.0 O3A D:ADP401 4.4 45.8 1.0 PA D:ADP401 4.5 47.0 1.0 O1B D:ADP401 4.5 41.1 1.0 O1A D:ADP401 4.6 47.7 1.0 CG2 D:THR176 4.6 55.3 1.0 O D:HOH506 4.6 46.9 1.0 CG D:ASP238 4.6 48.6 1.0 CB D:THR176 4.7 57.7 1.0 CB D:LYS144 4.9 38.8 1.0

Magnesium binding site 5 out of 8 in the Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2 within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg402 b:45.1 occ:1.00 O E:HOH502 2.0 46.9 1.0 O3B E:ADP401 2.0 50.3 1.0 OG1 E:THR145 2.2 51.6 1.0 O E:HOH514 2.2 50.1 1.0 O E:HOH512 2.2 47.5 1.0 O E:HOH517 2.3 59.9 1.0 O1B E:ADP401 3.0 49.3 1.0 PB E:ADP401 3.0 49.9 1.0 CB E:THR145 3.3 51.1 1.0 O1A E:ADP401 3.8 50.8 1.0 O3A E:ADP401 3.8 52.7 1.0 N E:THR145 3.9 44.3 1.0 PA E:ADP401 4.1 52.6 1.0 O2A E:ADP401 4.1 54.0 1.0 CA E:THR145 4.2 44.6 1.0 O2B E:ADP401 4.2 50.5 1.0 OD2 E:ASP238 4.4 62.9 1.0 CG2 E:THR145 4.4 48.4 1.0 O E:HOH503 4.4 52.0 1.0 O E:HOH521 4.5 58.0 1.0 O E:HOH509 4.5 62.9 1.0 OD1 E:ASP238 4.6 58.3 1.0 OG1 E:THR176 4.7 59.4 1.0 C E:LYS144 4.9 47.3 1.0 NZ E:LYS144 4.9 47.2 1.0 CB E:LYS144 4.9 45.5 1.0 CG E:ASP238 4.9 58.3 1.0 CG2 E:THR176 5.0 60.0 1.0

Magnesium binding site 6 out of 8 in the Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2 within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg402 b:59.4 occ:1.00 O1B F:ADP401 2.2 50.9 1.0 OG1 F:THR145 2.2 58.8 1.0 CB F:THR145 3.2 59.4 1.0 PB F:ADP401 3.4 55.7 1.0 O2B F:ADP401 3.7 57.1 1.0 OG1 F:THR176 3.9 84.7 1.0 OD2 F:ASP238 4.0 85.2 1.0 OE1 F:GLU174 4.0 95.7 1.0 CG2 F:THR145 4.1 57.2 1.0 O2A F:ADP401 4.1 54.8 1.0 OD1 F:ASP238 4.2 80.6 1.0 CA F:THR145 4.3 54.0 1.0 N F:THR145 4.3 54.0 1.0 CG2 F:THR176 4.4 81.7 1.0 O3A F:ADP401 4.5 57.3 1.0 CB F:THR176 4.5 83.0 1.0 O3B F:ADP401 4.5 55.9 1.0 CG F:ASP238 4.6 79.9 1.0 PA F:ADP401 4.6 56.4 1.0 O1A F:ADP401 4.7 56.2 1.0

Magnesium binding site 7 out of 8 in the Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2 within 5.0Å range: probe atom residue distance (Å) B Occ G:Mg402 b:97.5 occ:1.00 O2B G:ADP401 1.9 67.9 1.0 O G:HOH504 2.1 72.9 1.0 OG1 G:THR145 2.2 63.3 1.0 PB G:ADP401 2.9 67.0 1.0 O1B G:ADP401 3.0 67.4 1.0 CB G:THR145 3.1 63.2 1.0 O1A G:ADP401 3.3 68.3 1.0 N G:THR145 3.8 57.0 1.0 O3A G:ADP401 3.8 69.5 1.0 PA G:ADP401 3.8 69.6 1.0 O2A G:ADP401 4.0 68.9 1.0 CA G:THR145 4.1 56.5 1.0 O3B G:ADP401 4.2 66.1 1.0 CG2 G:THR145 4.2 60.9 1.0 CG2 G:THR176 4.3 72.2 1.0 OE1 G:GLU174 4.6 86.9 1.0 OD2 G:ASP238 4.7 73.1 1.0 CB G:THR176 4.7 73.4 1.0 OG1 G:THR176 4.8 74.6 1.0 CB G:LYS144 4.9 59.8 1.0 C G:LYS144 4.9 61.1 1.0

Magnesium binding site 8 out of 8 in the Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of Humanised Rada Mutant HUMRADA22 in Complex with A Recombined Brc Repeat 8-2 within 5.0Å range: probe atom residue distance (Å) B Occ H:Mg402 b:66.0 occ:1.00 O2B H:ADP401 2.2 0.1 1.0 O3B H:ADP401 3.2 0.2 1.0 PB H:ADP401 3.3 0.7 1.0 O2A H:ADP401 3.3 0.7 1.0 OG1 H:THR145 3.4 0.7 1.0 CE H:LYS144 3.8 0.7 1.0 CB H:THR145 3.9 0.7 1.0 CD1 H:PHE140 4.0 0.7 1.0 CG2 H:THR176 4.1 0.7 1.0 CE1 H:PHE140 4.1 0.7 1.0 NZ H:LYS144 4.2 0.7 1.0 O3A H:ADP401 4.2 0.0 1.0 PA H:ADP401 4.2 0.1 1.0 OG1 H:THR176 4.4 0.7 1.0 CB H:THR176 4.5 0.7 1.0 O1B H:ADP401 4.5 0.6 1.0 CD H:LYS144 4.7 0.7 1.0 N H:THR145 4.8 0.7 1.0 O1A H:ADP401 4.8 0.7 1.0 CG H:LYS144 4.9 0.7 1.0 CG2 H:THR145 4.9 0.7 1.0 CA H:THR145 5.0 0.7 1.0

L.Lindenburg, T.Pantelejevs, F.Gielen, M.Butz, E.Rees, C.F.Kaminski, M.Hyvonen, F.Hollfelder. Shuffled BRCA2 Repeats with High Affinity For A RAD51 Surrogate: Affinity Maturation By Modular Recombination To Be Published.