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 4g5k

4G5K (3.3Å) -- RIBOSOME/ANTIBIOTIC : Crystal structure of the 70s ribosome with tetracycline. this entry contains the 30s subunit of molecule a.
List of all 324 Mg²⁺ binding sites in the PDB structure 4g5k 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
4g5k	A1674	Mg²⁺ not bound by RNA	0	0	0	0.93	no
4g5k	A1676	O_ph·N_b	3	0.42	0.32	0.91	no
4g5k	A1678	O_ph	1	0.15	0	0.79	no
4g5k	A1679	cis-2O_ph·N_b	3	0.08	0.43	0.77	no
4g5k	A1680	O_ph	1	0.14	0	0.90	no
4g5k	A1681	O_ph	1	0.08	0	0.64	no
4g5k	A1682	Mg²⁺ not bound by RNA	0	0	0	0	no
4g5k	A1683	Mg²⁺ not bound by RNA	0	0	0	0.63	no
4g5k	A1684	poly-nuclear Mg²⁺ site	3	0.42	0.49	0.83	no
4g5k	A1685	Mg²⁺ not bound by RNA	0	0	0	0	no
4g5k	A1688	N_b	1	0.02	0	0.69	no
4g5k	A1690	O_ph·O_b	2	0.07	0.20	0.79	no
4g5k	A1692	O_ph	1	0.05	0	0.63	no
4g5k	A1693	O_ph	1	0.04	0	0.69	no
4g5k	A1695	Mg²⁺ not bound by RNA	0	0	0	0.90	no
4g5k	A1697	poly-nuclear Mg²⁺ site	1	0.01	0	0.94	no
4g5k	A1698	Mg²⁺ not bound by RNA	0	0	0	0.83	no
4g5k	A1700	O_ph	1	0.07	0	0.57	no
4g5k	A1702	Mg²⁺ not bound by RNA	0	0	0	0.81	no
4g5k	A1704	2O_b·N_b	3	0.15	0.24	1.00	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 4g5k

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

List of Mg²⁺ binding sites in structure 4g5k