Magnesium in PDB 6o9p: Wild-Type SASQS1 Complexed with Ibandronate

The structure of Wild-Type SASQS1 Complexed with Ibandronate, PDB code: 6o9p was solved by P.N.Blank, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.96 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	181.550, 58.690, 53.590, 90.00, 93.10, 90.00
R / Rfree (%)	22.1 / 24.6

The binding sites of Magnesium atom in the Wild-Type SASQS1 Complexed with Ibandronate (pdb code 6o9p). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Wild-Type SASQS1 Complexed with Ibandronate, PDB code: 6o9p:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Wild-Type SASQS1 Complexed with Ibandronate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Wild-Type SASQS1 Complexed with Ibandronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg608 b:35.1 occ:1.00 O A:HOH744 2.0 41.1 1.0 OD2 A:ASP320 2.0 38.0 1.0 OD1 A:ASP316 2.2 35.1 1.0 O A:HOH711 2.2 35.3 0.8 O10 A:BFQ601 2.2 41.0 1.0 O A:HOH757 2.3 33.7 1.0 CG A:ASP320 2.8 41.9 1.0 MG A:MG609 2.9 39.6 1.0 OD1 A:ASP320 3.0 44.8 1.0 CG A:ASP316 3.1 38.2 1.0 O9 A:BFQ601 3.2 44.4 1.0 P8 A:BFQ601 3.3 46.0 1.0 OD2 A:ASP316 3.3 39.8 1.0 O A:HOH722 3.8 46.4 0.9 O A:HOH856 3.8 51.9 1.0 OE1 A:GLU394 4.0 37.7 1.0 O12 A:BFQ601 4.2 46.0 1.0 O A:HOH806 4.3 45.8 1.0 CB A:ASP320 4.3 37.6 1.0 CB A:ASP316 4.5 31.1 1.0 CE1 A:TYR391 4.5 32.5 1.0 MG A:MG610 4.6 51.2 1.0 O A:HOH816 4.6 38.9 1.0 C7 A:BFQ601 4.7 42.5 1.0 O3 A:BFQ601 4.7 40.9 1.0 O A:HOH708 4.7 34.7 0.8 C16 A:BFQ601 4.7 41.5 1.0 O A:ASP316 4.7 38.0 1.0 CD1 A:TYR391 4.8 33.5 1.0

Magnesium binding site 2 out of 3 in the Wild-Type SASQS1 Complexed with Ibandronate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Wild-Type SASQS1 Complexed with Ibandronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg609 b:39.6 occ:1.00 O10 A:BFQ601 2.0 41.0 1.0 O A:HOH806 2.0 45.8 1.0 OD2 A:ASP316 2.1 39.8 1.0 OD2 A:ASP320 2.1 38.0 1.0 O A:HOH816 2.2 38.9 1.0 O3 A:BFQ601 2.2 40.9 1.0 MG A:MG608 2.9 35.1 1.0 CG A:ASP316 3.1 38.2 1.0 CG A:ASP320 3.3 41.9 1.0 P8 A:BFQ601 3.3 46.0 1.0 OD1 A:ASP316 3.4 35.1 1.0 MG A:MG610 3.4 51.2 1.0 P1 A:BFQ601 3.5 40.5 1.0 O A:HOH856 3.5 51.9 1.0 C7 A:BFQ601 3.8 42.5 1.0 NH2 A:ARG279 3.8 40.4 1.0 CB A:ASP320 3.9 37.6 1.0 C16 A:BFQ601 4.1 41.5 1.0 O12 A:BFQ601 4.2 46.0 1.0 OD1 A:ASP320 4.3 44.8 1.0 O2 A:BFQ601 4.3 53.3 1.0 O9 A:BFQ601 4.3 44.4 1.0 O A:HOH722 4.4 46.4 0.9 CB A:ASP316 4.5 31.1 1.0 O5 A:BFQ601 4.5 42.9 1.0 O A:HOH744 4.5 41.1 1.0 OD1 A:ASP317 4.6 37.9 1.0 CZ A:ARG279 4.8 42.9 1.0 O A:HOH711 4.8 35.3 0.8 O A:ASP316 4.9 38.0 1.0 O A:HOH757 4.9 33.7 1.0 C A:ASP316 5.0 37.4 1.0

Magnesium binding site 3 out of 3 in the Wild-Type SASQS1 Complexed with Ibandronate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Wild-Type SASQS1 Complexed with Ibandronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg610 b:51.2 occ:1.00 O A:HOH701 2.1 54.1 1.0 O12 A:BFQ601 2.4 46.0 1.0 O A:HOH722 2.6 46.4 0.9 O2 A:BFQ601 2.7 53.3 1.0 O10 A:BFQ601 2.8 41.0 1.0 O A:HOH806 2.8 45.8 1.0 P8 A:BFQ601 3.0 46.0 1.0 O3 A:BFQ601 3.1 40.9 1.0 O A:HOH749 3.2 41.6 1.0 O A:HOH856 3.2 51.9 1.0 P1 A:BFQ601 3.3 40.5 1.0 MG A:MG609 3.4 39.6 1.0 O A:HOH840 3.7 62.1 1.0 C7 A:BFQ601 3.8 42.5 1.0 O9 A:BFQ601 4.4 44.4 1.0 O14 A:BFQ601 4.5 50.0 1.0 MG A:MG608 4.6 35.1 1.0 OG1 A:THR464 4.7 65.5 1.0 O5 A:BFQ601 4.7 42.9 1.0 OD1 A:ASN460 4.7 45.1 1.0 O A:HOH747 4.8 51.1 1.0 OD2 A:ASP320 4.8 38.0 1.0

P.N.Blank, S.A.Shinsky, D.W.Christianson. Structure of Sesquisabinene Synthase 1, A Terpenoid Cyclase That Generates A Strained [3.1.0] Bridged-Bicyclic Product. Acs Chem.Biol. V. 14 1011 2019.
ISSN: ESSN 1554-8937
PubMed: 30977996
DOI: 10.1021/ACSCHEMBIO.9B00218