MgRNA: Classification of Mg2+ binding sites in RNA crystal structures Back to Classification Home Download this subset in: CSV, XML, JSON Representative site 3df3:A2121, See in JSmolClick on the image to toggle views Site type: 2Pout·Rout·2Bout Schematic drawing for 2Pout·Rout·2Bout List of all 93 Mg2+ binding sites with the site type 2Pout·Rout·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 3 of 4 | « Previous | Next » | 1 | 2 | 3 | 4

Mg2+ ion Site type Validation parameters PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset 3i8g A1 2Pout·Rout·2Bout 6   0.97   0.97   0.99 yes 3i55 08085 2Pout·Rout·2Bout 5   0.19   0.70   0.58 no 3i22 A2988 2Pout·Rout·2Bout 5   0.81   0.81   1.00 yes 3i20 A2960 2Pout·Rout·2Bout 6   0.74   0.99   1.00 yes 3i20 A2920 2Pout·Rout·2Bout 6   0.75   0.99   1.00 yes 3i1r A2936 2Pout·Rout·2Bout 5   0.82   0.80   1.00 yes 3g71 08085 2Pout·Rout·2Bout 5   0.18   0.62   0.84 no 3df3 A2121 2Pout·Rout·2Bout 6   0.98   1.00   1.00 yes 3cpw 08085 2Pout·Rout·2Bout 4   0.31   0.53   0.77 no 3cd6 08085 2Pout·Rout·2Bout 5   0.17   0.59   0.90 no 3ccv 08085 2Pout·Rout·2Bout 5   0.27   0.58   0.71 no 3ccl 08085 2Pout·Rout·2Bout 5   0.34   0.68   0.82 no 3ccj 08060 2Pout·Rout·2Bout 4   0.18   0.65   0.98 no 3cc7 08085 2Pout·Rout·2Bout 5   0.21   0.51   0.80 no 3cc4 08085 2Pout·Rout·2Bout 4   0.12   0.49   0.65 no 3cc2 08107 2Pout·Rout·2Bout 5   0.38   0.66   0.72 no 2xzm 03 2Pout·Rout·2Bout 6   0.13   0.99   1.00 no 2otl 08108 2Pout·Rout·2Bout 5   0.40   0.71   0.81 no 2otj 08108 2Pout·Rout·2Bout 5   0.41   0.54   0.78 no 1yjn 08107 2Pout·Rout·2Bout 5   0.57   0.68   0.60 yes 1yij 08107 2Pout·Rout·2Bout 5   0.41   0.54   0.63 no 1yi2 08107 2Pout·Rout·2Bout 5   0.35   0.52   0.77 no 1yhq 08053 2Pout·Rout·2Bout 5   0.44   0.50   0.95 no 1yhq 08085 2Pout·Rout·2Bout 5   0.50   0.66   0.64 yes 1vq7 08108 2Pout·Rout·2Bout 5   0.41   0.81   0.85 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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