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 9 of 19 | « Previous | Next » | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 | 13

Mg2+ ion Site type Validation parameters PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset 4tp5 A3116 2Pout·2Bout 6   0.74   0.99   0.41 no 4tou A1602 2Pout·2Bout 6   0.74   0.98   0.79 yes 3i1r A3038 2Pout·2Bout 6   0.74   0.99   1.00 yes 4tp1 A3086 2Pout·2Bout 6   0.74   0.99   0.34 no 4tpf A3120 2Pout·2Bout 6   0.74   1.00   0.74 yes 4too A3082 2Pout·2Bout 6   0.74   0.99   0.75 yes 4tp4 A1602 2Pout·2Bout 6   0.74   1.00   0.62 yes 3oat A3016 2Pout·2Bout 6   0.74   0.99   0.41 no 4tom A3092 2Pout·2Bout 6   0.74   0.98   0.76 yes 4tox A3086 2Pout·2Bout 6   0.74   0.98   0.84 yes 4tpf A3134 2Pout·2Bout 6   0.74   1.00   0.65 yes 4tpd A3134 2Pout·2Bout 6   0.74   0.98   0.52 yes 4tol A1601 2Pout·2Bout 6   0.74   0.99   0.76 yes 4tpd A3120 2Pout·2Bout 6   0.74   0.98   0.61 yes 4tox A3083 2Pout·2Bout 6   0.74   0.98   0.80 yes 3v28 A1722 2Pout·2Bout 6   0.74   0.98   0.97 yes 4tp3 A3085 2Pout·2Bout 6   0.74   1.00   0.83 yes 4tp7 A3086 2Pout·2Bout 6   0.74   0.99   0.76 yes 3v23 A3376 2Pout·2Bout 6   0.74   0.98   0.94 yes 3ofc A3017 2Pout·2Bout 6   0.74   0.98   0.47 no 3v26 A1723 2Pout·2Bout 6   0.74   0.99   0.79 yes 3v29 A3422 2Pout·2Bout 6   0.74   1.00   0.92 yes 3i1t A3034 2Pout·2Bout 6   0.74   1.00   1.00 yes 4qct A3519 2Pout·2Bout 6   0.74   1.00   0.83 yes 3i1r A3036 2Pout·2Bout 6   0.74   1.00   1.00 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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