MgRNA: Classification of Mg2+ binding sites in RNA crystal structures Back to Classification Home Download this subset in: CSV, XML, JSON Representative site 3df3:A2016, See in JSmolClick on the image to toggle views Site type: 2Pout·3Bout Schematic drawing for 2Pout·3Bout List of all 277 Mg2+ binding sites with the site type 2Pout·3Bout 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 12 | « Previous | Next » | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12

Mg2+ ion Site type Validation parameters PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset 3df4 B3152 2Pout·3Bout 6   0.97   1.00   1.00 yes 3v2d A3158 2Pout·3Bout 6   0.79   0.99   0.87 yes 4nvw A3163 2Pout·3Bout 2   0.25   0.96   0.85 no 4nvw A3168 2Pout·3Bout 3   0.38   0.66   1.00 no 4qcq A3170 2Pout·3Bout 5   0.63   0.80   0.87 yes 3v2f A3239 2Pout·3Bout 5   0.62   0.78   0.73 yes 4qct A3268 2Pout·3Bout 6   0.75   1.00   0.99 yes 4qcv A3296 2Pout·3Bout 6   0.75   0.99   0.58 yes 4qd1 A3296 2Pout·3Bout 6   0.74   1.00   0.83 yes 4qcn A3308 2Pout·3Bout 6   0.75   0.99   0.67 yes 2qbe B3309 2Pout·3Bout 6   0.97   1.00   1.00 yes 4qcz A3309 2Pout·3Bout 6   0.75   0.99   0.69 yes 2qam B3309 2Pout·3Bout 6   0.97   0.99   1.00 yes 3df2 B3309 2Pout·3Bout 6   0.97   1.00   1.00 yes 3v27 A3321 2Pout·3Bout 6   0.77   0.97   0.78 yes 4qcr A3327 2Pout·3Bout 6   0.76   0.99   0.88 yes 3v25 A3329 2Pout·3Bout 4   0.50   0.98   0.93 no 3df4 B3337 2Pout·3Bout 6   0.97   0.99   1.00 yes 4qcz A3401 2Pout·3Bout 3   0.38   0.66   0.86 no 3v27 A3409 2Pout·3Bout 5   0.61   0.81   0.82 yes 3v25 A3409 2Pout·3Bout 4   0.50   0.98   0.82 no 3v27 A3423 2Pout·3Bout 6   0.72   0.97   0.88 yes 3v25 A3425 2Pout·3Bout 4   0.52   0.94   0.83 yes 3v29 A3425 2Pout·3Bout 5   0.62   0.81   0.84 yes 4dhc A3431 2Pout·3Bout 5   0.60   0.81   0.79 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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