MgRNA: Classification of Mg2+ binding sites in RNA crystal structures Back to Classification Home Download this subset in: CSV, XML, JSON Representative site 2qan:A2016, See in JSmolClick on the image to toggle views Site type: 2Pout·2Bout Schematic drawing for 2Pout·2Bout List of all 453 Mg2+ binding sites with the site type 2Pout·2Bout in RNA crystal structures in the full dataset (switch to benchmark dataset) Sites in the table can be ordered by the following fields by clicking the column header: "benchmark dataset", "Coordination Number", "Qv #", "Qs #", "Qe #", "PDB ID" or "Mg2+ ID" Page 13 of 19 | « Previous | Next » | 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17

Mg2+ ion Site type Validation parameters PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset 3ofz A3036 2Pout·2Bout 6   0.75   0.99   0.37 no 3i20 A3018 2Pout·2Bout 6   0.74   0.99   1.00 yes 3i1r A3038 2Pout·2Bout 6   0.74   0.99   1.00 yes 4dr6 A1867 2Pout·2Bout 6   0.95   0.99   0.44 no 3oat A3016 2Pout·2Bout 6   0.74   0.99   0.41 no 4tp7 A3083 2Pout·2Bout 6   0.74   0.99   0.92 yes 4tp2 A1608 2Pout·2Bout 6   0.74   0.99   0.79 yes 4tp5 A3134 2Pout·2Bout 6   0.73   0.99   0.49 no 3ofz A2993 2Pout·2Bout 6   0.75   0.99   0.62 yes 4ji0 A1859 2Pout·2Bout 6   0.95   0.99   0.46 no 2aw7 A1565 2Pout·2Bout 6   0.97   0.99   1.00 yes 4dv7 A1837 2Pout·2Bout 6   0.95   0.99   0.39 no 4too A3026 2Pout·2Bout 6   0.73   0.99   0.64 yes 3df2 B3543 2Pout·2Bout 6   0.97   0.99   1.00 yes 3oxd B133 2Pout·2Bout 6   0.76   0.99   0.69 yes 4dv6 A1867 2Pout·2Bout 6   0.94   0.99   0.30 no 2qba B3543 2Pout·2Bout 6   0.97   0.99   1.00 yes 3i1o A4 2Pout·2Bout 6   0.75   0.99   0.75 yes 3i1r A3018 2Pout·2Bout 6   0.75   0.99   1.00 yes 4tp0 A1611 2Pout·2Bout 6   0.75   0.99   0.61 yes 4dr5 A1822 2Pout·2Bout 6   0.95   0.99   0.58 yes 3v26 A1723 2Pout·2Bout 6   0.74   0.99   0.79 yes 3i1t A2963 2Pout·2Bout 6   0.74   0.99   1.00 yes 3ofr A3018 2Pout·2Bout 6   0.74   0.99   0.52 yes 4tpa A1608 2Pout·2Bout 6   0.74   0.99   0.73 yes

^# Validation parameters Q_v, Q_s, Q_e are defined in the range of 0 to 1, with 0 indicating poorest reliability and higher value indicating a more reliable site
Q_v measures the agreement of the inner-sphere bond valence summation with the oxidation state of Mg²⁺ (+2)
Q_s measures the geometrical symmetry of the ligands distribution around the Mg²⁺ required for octahedral geometry
Q_e measures the agreement of the isotropic atomic displacement (B) factor and occupancy of the Mg²⁺ compared to those of all atoms in its environment

Site type used in the classification is a string abbreviation of ligand composition in Mg2+ coordination sphere
Abbreviations used for Mg2+ "Site type"	Mg2+ inner-sphere ligands	Geometry for inner-sphere OP	Mg2+ outer-sphere moieties
	Oph phosphate oxygen (OP1/OP2) Or ribose oxygen (O2'/O4')      or oxygen bridging phosphate and ribose (O3'/O5') Ob nucleobase oxygen      Nb nucleobase nitrogen	cis- two OP ligands adopt cis- isoform trans- two OP ligands adopt trans- isoform fac- three OP ligands adopt fac- isoform mer- three OP ligands adopt mer- isoform	Pout phosphate moiety Rout ribose moiety Bout nucleobase moiety
Reference:	Zheng H, Shabalin IG, Handing KB, Bujnicki JM, Minor W. (2015) Magnesium binding architectures in RNA crystal structures: validation, binding preferences, classification, and motif detection. Nucleic Acid Research 43(7):3789-801 [Pubmed].

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