MgRNA: Classification of Mg2+ binding sites in RNA crystal structures Back to Classification Home Download this subset in: CSV, XML, JSON Representative site 2v48:G2217, See in JSmolClick on the image to toggle views Site type: Oph·Ob·Nb Schematic drawing for Oph·Ob·Nb List of all 149 Mg2+ binding sites with the site type Oph·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 5 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 3u5d 14005 Oph·Ob·Nb 3   0.07   0.29   1.00 no 4fax A411 Oph·Ob·Nb 3   0.59   0.17   0.61 no 1vvv A1614 Oph·Ob·Nb 3   0.33   0.20   0.06 no 4l6j A4043 Oph·Ob·Nb 3   0.07   0.73   0.59 no 3v23 A3027 Oph·Ob·Nb 3   0.05   0.50   0.99 no 4nvu A3035 Oph·Ob·Nb 3   0.16   0.26   0.82 no 2j02 Z54 Oph·Ob·Nb 3   0.05   0.76   0.85 no 1vvx A1639 Oph·Ob·Nb 3   0.13   0.24   0.13 no 4e8q A443 Oph·Ob·Nb 3   0.45   0.20   0.54 no 4byb A2575 Oph·Ob·Nb 3   0.15   0.50   0.78 no 2wdh Z61 Oph·Ob·Nb 3   0.08   0.63   0.84 no 3v6v A1660 Oph·Ob·Nb 3   0.08   0.49   0.38 no 3kno A2965 Oph·Ob·Nb 3   0.23   0.18   0.34 no 4dr2 A1685 Oph·Ob·Nb 3   0.05   0.55   0.97 no 1vq9 08094 Oph·Ob·Nb 4   0.11   0.78   0.67 no 3ccm 08073 Oph·Ob·Nb 4   0.14   0.62   0.61 no 1vqn 08094 Oph·Ob·Nb 4   0.20   0.70   0.67 no 1vqp 08094 Oph·Ob·Nb 4   0.18   0.58   0.62 no 3cxc 98095 Oph·Ob·Nb 4   0.21   0.48   0.87 no 1vql 08094 Oph·Ob·Nb 4   0.18   0.69   0.60 no 4qcr A3632 Oph·Ob·Nb 4   0.18   0.35   0.78 no 2v48 G2217 Oph·Ob·Nb 4   0.56   0.69   0.76 no 4e8r A415 Oph·Ob·Nb 4   0.20   0.30   0.86 no 1vqm 08094 Oph·Ob·Nb 4   0.25   0.76   0.56 no 1vqo 08094 Oph·Ob·Nb 4   0.18   0.67   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/)
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