Magnesium in PDB 5och: The Crystal Structure of Human ABCB8 in An Outward-Facing State

The structure of The Crystal Structure of Human ABCB8 in An Outward-Facing State, PDB code: 5och was solved by B.Faust, A.C.W.Pike, C.A.Shintre, A.M.Quiqley, A.Chu, A.Barr, L.Shrestha, S.Mukhopadhyay, O.Borkowska, R.Chalk, N.A.Burgess-Brown, C.H.Arrowsmith, A.M.Edwards, C.Bountra, E.P.Carpenter, Structural Genomics Consortium(Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.61 / 3.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	181.080, 98.500, 214.870, 90.00, 90.50, 90.00
R / Rfree (%)	23.1 / 25.1

The binding sites of Magnesium atom in the The Crystal Structure of Human ABCB8 in An Outward-Facing State (pdb code 5och). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the The Crystal Structure of Human ABCB8 in An Outward-Facing State, PDB code: 5och:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in the The Crystal Structure of Human ABCB8 in An Outward-Facing State


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Crystal Structure of Human ABCB8 in An Outward-Facing State within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1002 b:51.2 occ:1.00 OG1 A:THR514 2.1 68.4 1.0 O3B A:ADP1001 2.2 94.8 1.0 CB A:THR514 3.2 71.5 1.0 PB A:ADP1001 3.3 95.3 1.0 O2B A:ADP1001 3.4 96.3 1.0 OE1 A:GLN556 3.8 0.4 1.0 O3A A:ADP1001 3.9 96.7 1.0 O2A A:ADP1001 4.0 99.4 1.0 CG2 A:THR514 4.0 70.8 1.0 OD1 A:ASP636 4.2 76.8 1.0 OD2 A:ASP636 4.2 83.5 1.0 N A:THR514 4.2 69.2 1.0 OE1 A:GLU637 4.2 0.6 1.0 CA A:THR514 4.3 67.2 1.0 PA A:ADP1001 4.4 98.6 1.0 OE2 A:GLU637 4.5 84.3 1.0 CD A:GLU637 4.6 0.6 1.0 O1B A:ADP1001 4.6 94.5 1.0 CG A:ASP636 4.6 76.7 1.0 O1A A:ADP1001 4.7 98.9 1.0

Magnesium binding site 2 out of 8 in the The Crystal Structure of Human ABCB8 in An Outward-Facing State


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Crystal Structure of Human ABCB8 in An Outward-Facing State within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1002 b:35.0 occ:1.00 OG1 B:THR514 2.2 71.3 1.0 O3B B:ADP1001 2.3 93.6 1.0 CB B:THR514 3.4 71.3 1.0 PB B:ADP1001 3.5 93.5 1.0 O2B B:ADP1001 3.7 95.1 1.0 OE1 B:GLN556 3.8 0.7 1.0 OD1 B:ASP636 3.9 71.2 1.0 OE1 B:GLU637 3.9 0.5 1.0 OE2 B:GLU637 4.0 88.5 1.0 OD2 B:ASP636 4.1 78.1 1.0 CD B:GLU637 4.2 0.0 1.0 O3A B:ADP1001 4.2 94.0 1.0 N B:THR514 4.2 63.3 1.0 CG2 B:THR514 4.3 69.7 1.0 O2A B:ADP1001 4.3 94.5 1.0 CA B:THR514 4.4 62.1 1.0 CG B:ASP636 4.4 70.1 1.0 O1B B:ADP1001 4.7 92.2 1.0 PA B:ADP1001 4.7 94.6 1.0 O1A B:ADP1001 4.9 94.6 1.0 CD B:GLN556 5.0 1.0 1.0

Magnesium binding site 3 out of 8 in the The Crystal Structure of Human ABCB8 in An Outward-Facing State


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of The Crystal Structure of Human ABCB8 in An Outward-Facing State within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg1002 b:97.9 occ:1.00 OG1 C:THR514 2.1 0.6 1.0 O3B C:ADP1001 2.2 0.5 1.0 CB C:THR514 3.4 0.2 1.0 PB C:ADP1001 3.5 0.6 1.0 O2B C:ADP1001 3.7 0.8 1.0 OD1 C:ASP636 3.7 0.3 1.0 OE1 C:GLU637 3.8 0.8 1.0 OE1 C:GLN556 3.8 0.4 1.0 OE2 C:GLU637 3.9 0.6 1.0 OD2 C:ASP636 4.0 0.8 1.0 CD C:GLU637 4.0 0.4 1.0 N C:THR514 4.1 0.1 1.0 CG C:ASP636 4.2 0.8 1.0 CA C:THR514 4.3 0.2 1.0 O3A C:ADP1001 4.3 0.6 1.0 CG2 C:THR514 4.4 0.9 1.0 CB C:LYS513 4.5 0.6 1.0 O1B C:ADP1001 4.6 0.5 1.0 O2A C:ADP1001 4.6 0.2 1.0 CE C:LYS513 4.8 0.9 1.0 PA C:ADP1001 4.9 0.8 1.0 C C:LYS513 4.9 0.0 1.0 O1A C:ADP1001 4.9 0.8 1.0

Magnesium binding site 4 out of 8 in the The Crystal Structure of Human ABCB8 in An Outward-Facing State


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of The Crystal Structure of Human ABCB8 in An Outward-Facing State within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg1002 b:48.8 occ:1.00 OG1 D:THR514 2.2 98.8 1.0 O3B D:ADP1001 2.2 0.2 1.0 OD1 D:ASP636 3.5 0.2 1.0 CB D:THR514 3.6 96.6 1.0 PB D:ADP1001 3.6 0.9 1.0 OE2 D:GLU637 3.8 0.8 1.0 O2B D:ADP1001 3.8 0.7 1.0 OE1 D:GLU637 3.8 0.6 1.0 OD2 D:ASP636 3.9 0.9 1.0 CD D:GLU637 4.0 0.2 1.0 OE1 D:GLN556 4.0 0.9 1.0 N D:THR514 4.0 88.5 1.0 CG D:ASP636 4.1 0.2 1.0 CA D:THR514 4.3 85.9 1.0 O3A D:ADP1001 4.4 0.7 1.0 CB D:LYS513 4.5 98.7 1.0 CG2 D:THR514 4.5 94.1 1.0 O1B D:ADP1001 4.6 0.9 1.0 O2A D:ADP1001 4.7 0.2 1.0 C D:LYS513 4.9 93.2 1.0 CE D:LYS513 4.9 0.2 1.0 PA D:ADP1001 5.0 0.5 1.0

Magnesium binding site 5 out of 8 in the The Crystal Structure of Human ABCB8 in An Outward-Facing State


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of The Crystal Structure of Human ABCB8 in An Outward-Facing State within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg1002 b:0.7 occ:1.00 OG1 E:THR514 2.2 0.3 1.0 O1B E:ADP1001 2.2 0.6 1.0 CB E:THR514 3.4 0.1 1.0 PB E:ADP1001 3.5 0.4 1.0 OD1 E:ASP636 3.6 0.0 1.0 O2B E:ADP1001 3.6 0.6 1.0 OE1 E:GLU637 3.8 0.9 1.0 OE1 E:GLN556 3.8 0.3 1.0 OE2 E:GLU637 3.9 0.5 1.0 OD2 E:ASP636 4.0 0.5 1.0 CD E:GLU637 4.0 0.6 1.0 N E:THR514 4.1 0.6 1.0 CG E:ASP636 4.2 0.6 1.0 O3A E:ADP1001 4.3 0.1 1.0 CA E:THR514 4.3 0.2 1.0 CG2 E:THR514 4.4 0.3 1.0 O1A E:ADP1001 4.6 0.7 1.0 O3B E:ADP1001 4.6 0.6 1.0 CB E:LYS513 4.7 0.6 1.0 CE E:LYS513 4.7 0.3 1.0 PA E:ADP1001 4.8 0.6 1.0 O2A E:ADP1001 4.9 0.5 1.0

Magnesium binding site 6 out of 8 in the The Crystal Structure of Human ABCB8 in An Outward-Facing State


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of The Crystal Structure of Human ABCB8 in An Outward-Facing State within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg1002 b:52.0 occ:1.00 OG1 F:THR514 2.2 98.9 1.0 O1B F:ADP1001 2.2 0.2 1.0 CB F:THR514 3.3 95.0 1.0 PB F:ADP1001 3.4 0.0 1.0 O2B F:ADP1001 3.6 0.4 1.0 OE1 F:GLN556 3.8 0.8 1.0 O3A F:ADP1001 4.0 0.9 1.0 O1A F:ADP1001 4.1 0.3 1.0 OE1 F:GLU637 4.1 0.1 1.0 OD1 F:ASP636 4.1 0.7 1.0 CG2 F:THR514 4.2 91.6 1.0 OD2 F:ASP636 4.2 0.9 1.0 OE2 F:GLU637 4.2 1.0 1.0 N F:THR514 4.3 87.6 1.0 CA F:THR514 4.4 84.9 1.0 CD F:GLU637 4.4 0.2 1.0 PA F:ADP1001 4.5 0.5 1.0 CG F:ASP636 4.6 1.0 1.0 O3B F:ADP1001 4.7 0.2 1.0 O2A F:ADP1001 4.8 0.4 1.0 CB F:LYS513 5.0 99.6 1.0 CD F:GLN556 5.0 0.6 1.0

Magnesium binding site 7 out of 8 in the The Crystal Structure of Human ABCB8 in An Outward-Facing State


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of The Crystal Structure of Human ABCB8 in An Outward-Facing State within 5.0Å range: probe atom residue distance (Å) B Occ G:Mg1002 b:75.0 occ:1.00 OG1 G:THR514 2.1 99.2 1.0 O3B G:ADP1001 2.2 0.7 1.0 CB G:THR514 3.4 98.8 1.0 PB G:ADP1001 3.5 0.2 1.0 O2B G:ADP1001 3.7 0.4 1.0 OD1 G:ASP636 3.7 0.4 1.0 OE1 G:GLU637 3.7 0.6 1.0 OE1 G:GLN556 3.8 0.6 1.0 OE2 G:GLU637 3.8 0.6 1.0 CD G:GLU637 4.0 0.6 1.0 OD2 G:ASP636 4.0 0.8 1.0 N G:THR514 4.1 93.5 1.0 O3A G:ADP1001 4.3 0.1 1.0 CG G:ASP636 4.3 0.5 1.0 CA G:THR514 4.3 91.2 1.0 CG2 G:THR514 4.3 96.2 1.0 O2A G:ADP1001 4.5 0.1 1.0 O1B G:ADP1001 4.6 0.4 1.0 PA G:ADP1001 4.8 0.2 1.0 CB G:LYS513 4.8 0.2 1.0 O1A G:ADP1001 4.9 0.0 1.0 CD G:GLN556 5.0 0.2 1.0

Magnesium binding site 8 out of 8 in the The Crystal Structure of Human ABCB8 in An Outward-Facing State


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of The Crystal Structure of Human ABCB8 in An Outward-Facing State within 5.0Å range: probe atom residue distance (Å) B Occ H:Mg1002 b:100.0 occ:1.00 OG1 H:THR514 2.1 0.2 1.0 O3B H:ADP1001 2.2 0.3 1.0 CB H:THR514 3.4 0.0 1.0 PB H:ADP1001 3.5 0.5 1.0 O2B H:ADP1001 3.7 0.5 1.0 OD1 H:ASP636 3.7 0.1 1.0 OE1 H:GLU637 3.8 0.1 1.0 OE2 H:GLU637 3.8 0.3 1.0 OE1 H:GLN556 3.8 0.4 1.0 CD H:GLU637 4.0 0.2 1.0 OD2 H:ASP636 4.0 0.3 1.0 N H:THR514 4.1 0.3 1.0 CG H:ASP636 4.3 0.6 1.0 CA H:THR514 4.3 0.8 1.0 O3A H:ADP1001 4.3 0.7 1.0 CG2 H:THR514 4.4 0.6 1.0 O2A H:ADP1001 4.5 0.4 1.0 O1B H:ADP1001 4.6 0.2 1.0 CB H:LYS513 4.8 1.0 1.0 PA H:ADP1001 4.8 0.4 1.0 O1A H:ADP1001 4.9 0.4 1.0 C H:LYS513 5.0 0.8 1.0

B.Faust, A.C.W.Pike, C.A.Shintre, A.M.Quiqley, A.Chu, A.Barr, L.Shrestha, S.Mukhopadhyay, O.Borkowska, R.Chalk, N.A.Burgess-Brown, C.H.Arrowsmith, A.M.Edwards, C.Bountra, E.P.Carpenter. The Crystal Structure of Human ABCB8 in An Outward-Facing State To Be Published.