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 11 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 2avy A1545 2Pout·3Bout 6   0.97   0.99   1.00 yes 2aw7 A1546 2Pout·3Bout 6   0.97   0.99   1.00 yes 2qam B3309 2Pout·3Bout 6   0.97   0.99   1.00 yes 2i2p X57 2Pout·3Bout 6   0.97   1.00   1.00 yes 2qbb A2016 2Pout·3Bout 6   0.97   1.00   1.00 yes 2z4n B2960 2Pout·3Bout 6   0.97   1.00   1.00 yes 3df2 B3457 2Pout·3Bout 6   0.97   0.99   1.00 yes 2i2t B3001 2Pout·3Bout 6   0.97   1.00   1.00 yes 2qov B2922 2Pout·3Bout 6   0.97   1.00   1.00 yes 2qp1 B2930 2Pout·3Bout 6   0.97   0.99   1.00 yes 2qov B2957 2Pout·3Bout 6   0.97   1.00   1.00 yes 2i2t B2983 2Pout·3Bout 6   0.97   0.99   1.00 yes 2z4l B2958 2Pout·3Bout 6   0.97   1.00   1.00 yes 2qbe B3309 2Pout·3Bout 6   0.97   1.00   1.00 yes 3df1 A2031 2Pout·3Bout 6   0.97   1.00   1.00 yes 2aw4 B2923 2Pout·3Bout 6   0.97   0.99   1.00 yes 2qb9 A2044 2Pout·3Bout 6   0.97   1.00   1.00 yes 2qbg B2927 2Pout·3Bout 6   0.97   1.00   1.00 yes 4ji6 A1803 2Pout·3Bout 6   0.97   0.95   0.99 yes 3df4 B3152 2Pout·3Bout 6   0.97   1.00   1.00 yes 2aw4 B2957 2Pout·3Bout 6   0.97   0.99   0.99 yes 3df3 A2016 2Pout·3Bout 6   0.97   1.00   1.00 yes 1k73 A8071 2Pout·3Bout 6   0.98   0.91   0.59 yes 1q7y A8071 2Pout·3Bout 6   0.98   0.82   0.82 yes 1yjn 08071 2Pout·3Bout 6   0.98   0.84   0.68 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].

---

Developed by Heping Zheng and Ivan Shabalin at Minor lab (http://olenka.med.virginia.edu/CrystUVa/)
For any help please contact <dust@iwonka.med.virginia.edu>