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Magnesium in PDB 6qv2: Structure of Atpgs-Bound Outward-Facing TM287/288 in Complex with Nanobody NB_TM#2

Protein crystallography data

The structure of Structure of Atpgs-Bound Outward-Facing TM287/288 in Complex with Nanobody NB_TM#2, PDB code: 6qv2 was solved by C.A.J.Hutter, L.M.Huerlimann, I.Zimmermann, P.Egloff, M.A.Seeger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.59 / 4.23
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 88.600, 113.070, 126.890, 83.18, 73.00, 67.37
R / Rfree (%) 30.6 / 33

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Structure of Atpgs-Bound Outward-Facing TM287/288 in Complex with Nanobody NB_TM#2 (pdb code 6qv2). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Structure of Atpgs-Bound Outward-Facing TM287/288 in Complex with Nanobody NB_TM#2, PDB code: 6qv2:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 6qv2

Go back to Magnesium Binding Sites List in 6qv2
Magnesium binding site 1 out of 4 in the Structure of Atpgs-Bound Outward-Facing TM287/288 in Complex with Nanobody NB_TM#2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Atpgs-Bound Outward-Facing TM287/288 in Complex with Nanobody NB_TM#2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg601

b:0.2
occ:1.00
OG A:SER373 1.9 0.8 1.0
OE1 A:GLN414 1.9 0.6 1.0
NE2 A:GLN414 2.2 0.0 1.0
CD A:GLN414 2.3 0.1 1.0
O2B A:AGS600 2.3 1.0 1.0
O2G A:AGS600 2.5 0.4 1.0
CB A:SER373 3.2 0.7 1.0
OD1 A:ASP494 3.4 0.5 1.0
OD2 A:ASP494 3.6 0.2 1.0
CG A:GLN414 3.7 0.2 1.0
PB A:AGS600 3.7 0.5 1.0
PG A:AGS600 3.9 0.7 1.0
CG A:ASP494 3.9 0.9 1.0
O3B A:AGS600 4.1 0.8 1.0
CB A:GLN414 4.2 0.6 1.0
CA A:SER373 4.3 0.0 1.0
N A:SER373 4.3 0.3 1.0
O2A A:AGS600 4.4 0.9 1.0
O3A A:AGS600 4.4 0.2 1.0
O1B A:AGS600 4.8 0.2 1.0
O3G A:AGS600 4.8 0.7 1.0
CB B:SER493 4.9 0.8 1.0
S1G A:AGS600 4.9 99.7 1.0
PA A:AGS600 4.9 0.3 1.0

Magnesium binding site 2 out of 4 in 6qv2

Go back to Magnesium Binding Sites List in 6qv2
Magnesium binding site 2 out of 4 in the Structure of Atpgs-Bound Outward-Facing TM287/288 in Complex with Nanobody NB_TM#2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of Atpgs-Bound Outward-Facing TM287/288 in Complex with Nanobody NB_TM#2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg601

b:70.6
occ:1.00
O2B B:AGS600 1.9 76.3 1.0
OG1 B:THR395 1.9 62.1 1.0
NE2 B:GLN436 2.2 68.6 1.0
O3G B:AGS600 2.6 75.0 1.0
O3A B:AGS600 2.7 72.0 1.0
PB B:AGS600 2.8 76.0 1.0
CB B:THR395 3.0 19.1 1.0
CD B:GLN436 3.3 49.0 1.0
O3B B:AGS600 3.4 77.5 1.0
PG B:AGS600 3.5 78.4 1.0
OE1 B:GLN436 3.6 13.4 1.0
CG2 B:THR395 3.8 11.9 1.0
PA B:AGS600 4.0 60.8 1.0
O1B B:AGS600 4.1 77.3 1.0
O2A B:AGS600 4.2 15.9 1.0
OD1 B:ASP516 4.2 71.1 1.0
N B:THR395 4.2 72.4 1.0
CA B:THR395 4.2 54.9 1.0
S1G B:AGS600 4.4 82.1 1.0
O1A B:AGS600 4.5 63.9 1.0
CG B:GLN436 4.5 62.9 1.0
O2G B:AGS600 4.7 79.0 1.0
CB A:SER471 4.8 0.9 1.0
N A:GLY472 4.8 0.6 1.0
OD2 B:ASP516 4.9 14.1 1.0
CG B:ASP516 5.0 61.0 1.0

Magnesium binding site 3 out of 4 in 6qv2

Go back to Magnesium Binding Sites List in 6qv2
Magnesium binding site 3 out of 4 in the Structure of Atpgs-Bound Outward-Facing TM287/288 in Complex with Nanobody NB_TM#2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Structure of Atpgs-Bound Outward-Facing TM287/288 in Complex with Nanobody NB_TM#2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg601

b:0.1
occ:1.00
O2G C:AGS600 1.9 0.2 1.0
OE1 C:GLN414 2.0 0.5 1.0
OG C:SER373 2.2 0.2 1.0
NE2 C:GLN414 2.2 1.0 1.0
CD C:GLN414 2.3 0.9 1.0
O2B C:AGS600 2.5 0.9 1.0
PG C:AGS600 3.3 0.7 1.0
CB C:SER373 3.5 0.7 1.0
OD1 C:ASP494 3.6 0.3 1.0
PB C:AGS600 3.7 0.4 1.0
O3B C:AGS600 3.7 0.4 1.0
CG C:GLN414 3.8 0.5 1.0
OD2 C:ASP494 3.9 0.5 1.0
CG C:ASP494 4.2 0.0 1.0
O3G C:AGS600 4.3 0.0 1.0
N C:SER373 4.3 0.5 1.0
S1G C:AGS600 4.4 0.8 1.0
CB C:GLN414 4.4 0.1 1.0
O3A C:AGS600 4.4 0.2 1.0
O2A C:AGS600 4.4 0.6 1.0
CA C:SER373 4.4 0.6 1.0
CB D:SER493 4.6 0.4 1.0
O1B C:AGS600 4.9 0.1 1.0
PA C:AGS600 4.9 0.3 1.0

Magnesium binding site 4 out of 4 in 6qv2

Go back to Magnesium Binding Sites List in 6qv2
Magnesium binding site 4 out of 4 in the Structure of Atpgs-Bound Outward-Facing TM287/288 in Complex with Nanobody NB_TM#2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Structure of Atpgs-Bound Outward-Facing TM287/288 in Complex with Nanobody NB_TM#2 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg601

b:0.2
occ:1.00
OG1 D:THR395 1.9 0.9 1.0
O3A D:AGS600 1.9 0.2 1.0
O2B D:AGS600 2.0 0.4 1.0
PB D:AGS600 2.2 0.6 1.0
CB D:THR395 2.2 0.6 1.0
N D:THR395 2.2 0.1 1.0
O1A D:AGS600 2.4 0.5 1.0
PA D:AGS600 2.6 0.3 1.0
CA D:THR395 2.7 0.3 1.0
O1B D:AGS600 2.8 0.9 1.0
O2A D:AGS600 3.3 0.7 1.0
C D:LYS394 3.4 0.8 1.0
N D:LYS394 3.6 0.7 1.0
O3B D:AGS600 3.7 0.1 1.0
CG2 D:THR395 3.7 0.1 1.0
C D:THR395 3.8 0.8 1.0
CA D:LYS394 3.9 0.1 1.0
N D:THR396 3.9 0.3 1.0
O5' D:AGS600 4.0 0.6 1.0
CB D:LYS394 4.1 0.8 1.0
O3G D:AGS600 4.3 0.3 1.0
C D:GLY393 4.4 0.8 1.0
NE2 D:GLN436 4.5 0.3 1.0
O D:LYS394 4.5 0.7 1.0
PG D:AGS600 4.6 0.9 1.0
CA D:GLY393 4.8 0.3 1.0
C5' D:AGS600 4.8 0.8 1.0
O D:THR395 4.8 0.4 1.0
N D:GLY393 4.9 0.6 1.0
OG1 D:THR396 5.0 0.1 1.0

Reference:

C.A.J.Hutter, M.H.Timachi, L.M.Hurlimann, I.Zimmermann, P.Egloff, H.Goddeke, S.Kucher, S.Stefanic, M.Karttunen, L.V.Schafer, E.Bordignon, M.A.Seeger. The Extracellular Gate Shapes the Energy Profile of An Abc Exporter. Nat Commun V. 10 2260 2019.
ISSN: ESSN 2041-1723
PubMed: 31113958
DOI: 10.1038/S41467-019-09892-6
Page generated: Tue Oct 1 16:26:44 2024

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