MgRNA: Classification of Mg2+ binding sites in RNA crystal structures Back to Classification Home Download this subset in: CSV, XML, JSON List of Mg2+ binding sites in structure 1yij 1YIJ (2.6Å) -- RIBOSOME : Crystal structure of telithromycin bound to the g2099a mutant 50s ribosomal subunit of haloarcula marismortui List of all 116 Mg2+ binding sites in the PDB structure 1yij 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 #", "Site type" or "Mg2+ ID" Page 6 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 1yij 08085 poly-nuclear Mg2+ site 6   0.31   0.83   0.91 no 1yij 08041 Oph·2Or 6   0.29   0.78   0.94 no 1yij 08046 Nb 4   0.28   0.79   0.84 no 1yij 28076 Rout·2Bout 4   0.27   0.42   0.69 no 1yij 08103 Oph·Pout 2   0.26   0.44   0.78 no 1yij 08082 Oph·2Pout 5   0.26   0.35   0.84 no 1yij 08057 poly-nuclear Mg2+ site 6   0.25   0.82   0.71 no 1yij 08087 cis-2Oph 3   0.24   0.22   0.66 no 1yij 08104 cis-2Oph 4   0.22   0.87   0.98 no 1yij T8073 Mg2+ not bound by RNA 4   0.21   0.46   0.73 no 1yij 08099 Or 4   0.20   0.83   0.80 no 1yij 08090 Oph·2Pout 3   0.20   0.23   0.87 no 1yij 08064 poly-nuclear Mg2+ site 6   0.19   0.81   0.80 no 1yij 08049 Oph·3Pout 3   0.17   0.20   0.78 no 1yij 08050 Oph·Pout 2   0.13   0.22   0.85 no 1yij 08105 Ob 6   0.12   0.62   0.77 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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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>