MgRNA: Classification of Mg2+ binding sites in RNA crystal structures Back to Classification Home Download this subset in: CSV, XML, JSON List of Mg2+ binding sites in structure 3df1 3DF1 (3.5Å) -- RIBOSOME : Crystal structure of the bacterial ribosome from escherichia coli in complex with hygromycin b. this file contains the 30s subunit of the first 70s ribosome, with hygromycin b bound. the entire crystal structure contains two 70s ribosomes. List of all 60 Mg2+ binding sites in the PDB structure 3df1 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" Page 1 of 3 | « Previous | Next » | 1 | 2 | 3

Mg2+ ion Site type Validation parameters PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset 3df1 A2284 fac-3Oph 6   0.41   0.68   0.20 no 3df1 A2210 cis-2Oph·2Ob 6   0.75   0.70   0.91 yes 3df1 A2021 fac-3Oph 6   0.76   0.70   0.82 yes 3df1 A2051 mer-3Oph 6   0.93   0.71   0.31 no 3df1 A2060 cis-2Oph·Or 6   0.67   0.72   0.97 yes 3df1 A2312 mer-3Oph 6   0.84   0.75   0.78 yes 3df1 A2226 Oph·Ob 6   0.95   0.75   0.95 yes 3df1 A2091 cis-2Oph 6   0.66   0.76   0.56 yes 3df1 A2205 cis-2Oph 6   0.96   0.79   0.95 yes 3df1 A2231 2Pout·Bout 5   0.81   0.80   1.00 yes 3df1 A2199 Pout·5Bout 5   0.81   0.80   0.99 yes 3df1 A2164 Oph·3Pout 6   0.82   0.81   0.99 yes 3df1 A2349 Ob 6   0.82   0.81   0.99 yes 3df1 A2109 Ob 6   0.83   0.82   0.99 yes 3df1 A2306 Oph·2Pout 6   0.83   0.82   0.98 yes 3df1 A2259 Oph·Ob 6   0.84   0.82   0.99 yes 3df1 A2025 Or 6   0.84   0.83   0.99 yes 3df1 A2182 cis-2Oph 6   0.78   0.84   0.94 yes 3df1 A2237 Oph·Ob 6   0.80   0.84   0.98 yes 3df1 A2055 cis-2Oph 6   0.94   0.84   0.89 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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