MgRNA: Classification of Mg2+ binding sites in RNA crystal structures Back to Classification Home Download this subset in: CSV, XML, JSON Representative site 2r8s:R1004, See in JSmolClick on the image to toggle views Site type: 2Ob Schematic drawing for 2Ob List of all 1662 Mg2+ binding sites with the site type 2Ob 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 22 of 67 | « Previous | Next » | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26

Mg2+ ion Site type Validation parameters PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset 4ji4 A1737 2Ob 2   0.05   0.23   0.77 no 4duy A1737 2Ob 2   0.04   0.85   0.73 no 3t1h A1737 2Ob 2   0.06   0.50   0.40 no 4dv7 A1739 2Ob 2   0.03   0.16   0.92 no 4duz A1740 2Ob 2   0.07   0.20   0.88 no 4dv6 A1740 2Ob 2   0.04   0.14   0.69 no 3t1h A1740 2Ob 2   0.06   0.41   0.04 no 4dv2 A1740 2Ob 2   0.04   0.25   0.63 no 4kvb A1741 2Ob 2   0.13   0.28   0.98 no 4dv4 A1741 2Ob 2   0.03   0.18   0.73 no 4ji6 A1741 2Ob 2   0.12   0.21   0.72 no 4dr7 A1741 2Ob 2   0.08   0.18   0.67 no 2xg1 Z1742 2Ob 2   0.07   0.23   0.68 no 4ji8 A1742 2Ob 2   0.03   0.15   0.88 no 4duy A1742 2Ob 2   0.03   0.27   0.77 no 4dv4 A1742 2Ob 2   0.03   0.18   0.85 no 4dv5 A1744 2Ob 2   0.05   0.10   0.93 no 4ji5 A1746 2Ob 2   0.27   0.14   0.79 no 4kvb A1747 2Ob 2   0.18   0.25   0.81 no 4duy A1747 2Ob 2   0.03   0.15   0.75 no 4dv3 A1748 2Ob 2   0.05   0.10   0.94 no 4dv7 A1748 2Ob 2   0.03   0.11   0.79 no 4dr1 A1748 2Ob 2   0.04   0.15   0.83 no 4dv5 A1748 2Ob 2   0.03   0.29   0.70 no 3t1y A1749 2Ob 2   0.04   0.18   0.51 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].

---

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>