MgRNA: Classification of Mg2+ binding sites in RNA crystal structures

	MgRNA: Classification of Mg²⁺ binding sites in RNA crystal structures
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List of Mg²⁺ binding sites in structure 4b3r

4B3R (3Å) -- RIBOSOME : Crystal structure of the 30s ribosome in complex with compound 30
List of all 201 Mg²⁺ binding sites in the PDB structure 4b3r 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"
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Mg²⁺ ion		Site type	Validation parameters
PDB ID	Mg²⁺ ID	Site type	Coordination Number	Qv ^#	Qs ^#	Qe ^#	benchmark dataset
4b3r	A2590	poly-nuclear Mg²⁺ site	3	0.10	0.45	0.85	no
4b3r	A2618	Mg²⁺ bound by non-RNA	3	0.09	0.53	0.47	no
4b3r	A2621	other RNA-inner types	3	0.07	0.33	0.95	no
4b3r	A2630	Mg²⁺ bound by non-RNA	3	0.05	0.83	0.72	no
4b3r	A2640	mer-3O_ph	3	0.30	0.45	0.99	no
4b3r	A2641	mer-3O_ph	3	0.09	0.72	0.69	no
4b3r	A2645	Mg²⁺ bound by non-RNA	3	0.07	0.54	0.93	no
4b3r	A2649	O_ph·2O_b	3	0.08	0.32	0.87	no
4b3r	A2553	other RNA-inner types	3	0.07	0.38	0.71	no
4b3r	A2592	poly-nuclear Mg²⁺ site	3	0.20	0.37	0.83	no
4b3r	A2610	Mg²⁺ bound by non-RNA	3	0.14	0.50	0.89	no
4b3r	A2622	other RNA-inner types	3	0.11	0.28	0.77	no
4b3r	A2639	other RNA-inner types	3	0.11	0.29	0.68	no
4b3r	A2643	other RNA-inner types	3	0.06	0.27	0.98	no
4b3r	A2658	Mg²⁺ bound by non-RNA	3	0.08	0.77	0.66	no
4b3r	A2704	poly-nuclear Mg²⁺ site	3	0.06	0.27	0.94	no
4b3r	A2705	poly-nuclear Mg²⁺ site	3	0.08	0.25	0.86	no
4b3r	A2720	poly-nuclear Mg²⁺ site	3	0.13	0.44	0.96	no
4b3r	A2723	poly-nuclear Mg²⁺ site	3	0.13	0.64	0.78	no
4b3r	F1102	Mg²⁺ not bound by RNA	3	0.18	0.30	0.79	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

Abbreviations used for Mg²⁺ "Site type"	Mg²⁺ inner-sphere ligands	Geometry for inner-sphere O_P	Mg²⁺ outer-sphere moieties
Site type used in the classification is a string abbreviation of ligand composition in Mg²⁺ coordination sphere
Abbreviations used for Mg²⁺ "Site type"	O_ph phosphate oxygen (OP1/OP2) O_r ribose oxygen (O2'/O4') or oxygen bridging phosphate and ribose (O3'/O5') O_b nucleobase oxygen N_b nucleobase nitrogen	*cis-* two O_P ligands adopt cis- isoform *trans-* two O_P ligands adopt trans- isoform *fac-* three O_P ligands adopt fac- isoform *mer-* three O_P ligands adopt mer- isoform	P_out phosphate moiety R_out ribose moiety B_out 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].

MgRNA: Classification of Mg2+ binding sites in RNA crystal structures

List of Mg2+ binding sites in structure 4b3r

MgRNA: Classification of Mg²⁺ binding sites in RNA crystal structures

List of Mg²⁺ binding sites in structure 4b3r