MgRNA: Classification of Mg2+ binding sites in RNA crystal structures Back to Classification Home Download this subset in: CSV, XML, JSON Representative site 1vs8:B2991, See in JSmolClick on the image to toggle views Site type: trans,cis-4Oph Schematic drawing for trans,cis-4Oph List of all 107 Mg2+ binding sites with the site type trans,cis-4Oph 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 4 of 5 | « Previous | Next » | 1 | 2 | 3 | 4 | 5

Mg2+ ion Site type Validation parameters PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset 4tp5 A3110 trans,cis-4Oph 6   0.75   0.81   0.53 yes 4gar A3039 trans,cis-4Oph 6   0.57   0.81   0.90 yes 2z4n B2994 trans,cis-4Oph 6   0.92   0.82   0.34 no 2qba B3496 trans,cis-4Oph 6   0.73   0.82   0.68 yes 2i2t B2991 trans,cis-4Oph 6   0.89   0.82   0.73 yes 2qam B3496 trans,cis-4Oph 6   0.80   0.83   0.80 yes 3ofq A2946 trans,cis-4Oph 6   0.49   0.84   0.96 no 3ofd A2945 trans,cis-4Oph 6   0.48   0.84   0.73 no 2qao B3512 trans,cis-4Oph 6   0.94   0.84   0.69 yes 1vt2 A2946 trans,cis-4Oph 6   0.49   0.85   1.00 no 3r8t A3012 trans,cis-4Oph 6   0.69   0.85   0.70 yes 3i22 A2945 trans,cis-4Oph 6   0.47   0.86   0.99 no 2z4l B2992 trans,cis-4Oph 6   0.79   0.87   0.50 no 2qov B2944 trans,cis-4Oph 6   0.87   0.87   0.45 no 3i1p A2946 trans,cis-4Oph 6   0.53   0.87   0.92 yes 3df2 B3496 trans,cis-4Oph 6   0.61   0.88   0.74 yes 3oas A2945 trans,cis-4Oph 6   0.49   0.88   0.80 no 3df4 B3512 trans,cis-4Oph 6   0.83   0.89   0.72 yes 3og0 A2944 trans,cis-4Oph 6   0.46   0.90   0.75 no 3r8s A3013 trans,cis-4Oph 6   0.95   0.90  0 no 4tpd A3110 trans,cis-4Oph 6   0.82   0.91   0.09 no 2qoz B2991 trans,cis-4Oph 6   0.73   0.93   0.58 yes 1vs8 B2991 trans,cis-4Oph 6   1.00   0.93   0.64 yes 2qbi B2991 trans,cis-4Oph 6   0.81   0.94   0.58 yes 4tom A3109 trans,cis-4Oph 6   0.72   0.94   0.58 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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Developed by Heping Zheng and Ivan Shabalin at Minor lab (http://olenka.med.virginia.edu/CrystUVa/)
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