MgRNA: Classification of Mg2+ binding sites in RNA crystal structures Back to Classification Home Download this subset in: CSV, XML, JSON Representative site 2r8s:R1004, See in JSmolClick on the image to toggle views Site type: 2Ob Schematic drawing for 2Ob List of all 1662 Mg2+ binding sites with the site type 2Ob 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 67 | « 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 1vq9 08097 2Ob 5   0.31   0.77   0.64 no 1q82 A8097 2Ob 6   0.30   0.83   0.92 no 1w2b 38096 2Ob 6   0.30   0.80   0.56 no 4nvz A3369 2Ob 4   0.30   0.48   0.81 no 4dhc A3566 2Ob 4   0.30   0.49   0.96 no 2qex 08097 2Ob 6   0.30   0.72   0.89 no 4qcp A3365 2Ob 4   0.30   0.47   0.89 no 4dhc A3496 2Ob 4   0.30   0.42   0.92 no 1q82 A8042 2Ob 6   0.30   0.86   1.00 no 3v27 A3387 2Ob 4   0.30   0.53   0.99 no 4nvv A3635 2Ob 5   0.30   0.93   0.93 no 4nw1 A3458 2Ob 4   0.30   0.50   0.77 no 3ccv 08076 2Ob 6   0.30   0.84   0.90 no 3cxc 08097 2Ob 6   0.30   0.89   0.97 no 3v2c A1651 2Ob 4   0.29   0.84   0.85 no 3v2c A1690 2Ob 4   0.29   0.51   0.98 no 4qcr A3788 2Ob 4   0.29   0.49   0.88 no 3v2f A3397 2Ob 4   0.29   0.64   0.96 no 4nvv A3512 2Ob 4   0.29   0.94   0.73 no 1vqm 08042 2Ob 6   0.29   0.73   0.81 no 4qcn A3489 2Ob 4   0.29   0.87   0.53 no 4qcp A3496 2Ob 4   0.29   0.49   0.97 no 4qcv A3471 2Ob 4   0.29   0.92   0.72 no 4nvz A3352 2Ob 4   0.29   0.41   0.83 no 3v2c A1782 2Ob 4   0.29   0.52   0.94 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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