MgRNA: Classification of Mg2+ binding sites in RNA crystal structures Back to Classification Home Download this subset in: CSV, XML, JSON Representative site 2avy:A1578, See in JSmolClick on the image to toggle views Site type: Pout·Rout Schematic drawing for Pout·Rout List of all 142 Mg2+ binding sites with the site type Pout·Rout 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 4 of 6 | « Previous | Next » | 1 | 2 | 3 | 4 | 5 | 6

Mg2+ ion Site type Validation parameters PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset 4dr6 A1866 Pout·Rout 6   0.93   1.00   0.17 no 4dr6 A1822 Pout·Rout 6   0.95   1.00   0.43 no 4dr7 A1828 Pout·Rout 6   0.91   0.97   0.18 no 4dr7 A1816 Pout·Rout 6   0.91   0.98   0.29 no 4duz A1637 Pout·Rout 3   0.49   0.67   0.71 no 4dv0 A1640 Pout·Rout 3   0.48   0.66   0.86 no 4dv0 A1833 Pout·Rout 4   0.63   0.65   0.38 no 4dv1 A1648 Pout·Rout 4   0.62   0.65   0.66 yes 4dv1 A1766 Pout·Rout 5   0.80   0.80   0.70 yes 4dv1 A1696 Pout·Rout 2   0.31   0.29   0.81 no 4dv3 A1639 Pout·Rout 3   0.48   0.67   0.99 no 4dv5 A1637 Pout·Rout 3   0.48   0.66   0.96 no 4dv6 A1792 Pout·Rout 4   0.63   0.64   0.36 no 4dv6 A1614 Pout·Rout 3   0.47   0.67   0.95 no 4dv7 A1638 Pout·Rout 3   0.48   0.67   0.93 no 4ji2 A1648 Pout·Rout 3   0.47   0.70   0.66 no 4ji6 A1773 Pout·Rout 6   0.88   1.00   0.24 no 4ji6 A1796 Pout·Rout 6   0.88   0.97   0.37 no 4ji6 A1823 Pout·Rout 6   0.89   0.96   0.20 no 4ji7 Q202 Pout·Rout 6   0.93   0.97   0.15 no 4ji7 A1908 Pout·Rout 6   0.96   0.98   0.28 no 4ji7 A1949 Pout·Rout 6   0.94   0.99   0.27 no 4ji7 A1828 Pout·Rout 6   0.95   0.99   0.29 no 4ji7 A1843 Pout·Rout 6   0.93   0.98   0.27 no 4ji8 A1801 Pout·Rout 6   0.87   0.98   0.32 no

^# 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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