MgRNA: Classification of Mg2+ binding sites in RNA crystal structures Back to Classification Home Download this subset in: CSV, XML, JSON Representative site 1hr2:A5, See in JSmolClick on the image to toggle views Site type: Ob·Nb Schematic drawing for Ob·Nb List of all 592 Mg2+ binding sites with the site type Ob·Nb 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 6 of 24 | « 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 2otl 08102 Ob·Nb 6   0.46   0.78   0.76 no 2qa4 02988 Ob·Nb 2   0.07   0.14   0.53 no 2qa4 03024 Ob·Nb 2   0.46   0.03   0.03 no 2qex 08102 Ob·Nb 6   0.36   0.56   0.62 no 2qov B2932 Ob·Nb 6   0.96   0.78   0.65 yes 2uu9 Z1026 Ob·Nb 2   0.14   0.05   0.95 no 2uu9 Z1014 Ob·Nb 2   0.03   0.13   0.94 no 2uu9 Z1042 Ob·Nb 2   0.14   0.12   0.02 no 2uu9 Z1071 Ob·Nb 2   0.04   0.13   0.89 no 2uu9 Z1024 Ob·Nb 2   0.03   0.14   0.45 no 2uua Z81 Ob·Nb 2   0.04   0.15   0.92 no 2uua Z189 Ob·Nb 2   0.06   0.15   0.78 no 2uub Z1024 Ob·Nb 2   0.12   0.21   0.87 no 2uub Z1077 Ob·Nb 2   0.38   0.05   0.75 no 2uub Z1123 Ob·Nb 2   0.06   0.25   0.80 no 2uub Z1057 Ob·Nb 2   0.05   0.12   0.75 no 2uub Z1003 Ob·Nb 2   0.05   0.16   0.97 no 2uub Z1032 Ob·Nb 2   0.03   0.13   0.78 no 2uub Z1141 Ob·Nb 2   0.05   0.43   0.64 no 2uuc Z1052 Ob·Nb 2   0.04   0.15   0.76 no 2uuc Z1024 Ob·Nb 2   0.06   0.16   0.98 no 2uuc Z1011 Ob·Nb 2   0.05   0.11   0.85 no 2uuc Z1068 Ob·Nb 2   0.03   0.13   0.81 no 2uxc Z128 Ob·Nb 2   0.08   0.12   0.69 no 2uxd G3009 Ob·Nb 2   0.95   0.11   0.81 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/)
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