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 4dhb 4DHB (3.2Å) -- RIBOSOME : Crystal structure of yaej bound to the 70s ribosome List of all 238 Mg2+ binding sites in the PDB structure 4dhb 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 12 | « Previous | Next » | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10

Mg2+ ion Site type Validation parameters PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset 4dhb A1785 other RNA-inner types 4   0.20   0.27   0.95 no 4dhb A1607 other RNA-inner types 4   0.08   0.62   0.78 no 4dhb A1826 Bout 3   0.36   0.70   0.84 no 4dhb A1649 Bout 1   0.01  0   0.90 no 4dhb A1734 Bout 2   0.25   0.42   0.78 no 4dhb A1753 Bout 3   0.37   0.66   0.88 no 4dhb A1777 Bout 3   0.37   0.66   0.81 no 4dhb A1627 Bout 1   0.03  0   0.71 no 4dhb A1786 Bout 3   0.36   0.45   0.83 no 4dhb A1815 Bout 5   0.60   0.81   0.81 yes 4dhb A1783 Bout 2   0.25   0.44   0.98 no 4dhb A1780 Bout 3   0.37   0.70   0.85 no 4dhb A1825 Bout 4   0.48   0.97   0.87 no 4dhb A1658 Bout 1   0.02  0   0.87 no 4dhb A1771 Rout·Bout 1   0.12  0   0.85 no 4dhb A1741 2Bout 4   0.50   0.62   0.92 yes 4dhb A1798 2Bout 4   0.49   0.97   0.95 no 4dhb A1775 2Bout 4   0.49   0.95   0.92 no 4dhb A1816 2Bout 4   0.50   0.97   0.80 yes 4dhb A1820 2Bout 5   0.60   0.80   0.80 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].

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