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 1q82 1Q82 (2.98Å) -- RIBOSOME : Crystal structure of cc-puromycin bound to the a-site of the 50s ribosomal subunit List of all 117 Mg2+ binding sites in the PDB structure 1q82 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 6 | « Previous | Next » | 1 | 2 | 3 | 4 | 5 | 6

Mg2+ ion Site type Validation parameters PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset 1q82 A8001 fac-3Oph 6   0.98   0.87   1.00 yes 1q82 A8002 cis-2Oph·Ob 6   0.92   0.93   0.82 yes 1q82 A8003 fac-3Oph 6   0.98   0.67   0.78 yes 1q82 A8004 Oph·Ob 6   0.14   0.88   0.51 no 1q82 A8005 mer-3Oph 6   0.39   0.66   0.79 no 1q82 A8006 fac-3Oph 6   0.49   0.78   0.61 no 1q82 A8007 mer-3Oph 6   0.59   0.98   0.86 yes 1q82 A8008 mer-3Oph 6   0.63   0.64   0.90 yes 1q82 A8009 poly-nuclear Mg2+ site 6   0.37   0.75   0.93 no 1q82 A8010 Mg2+ bound by non-RNA 6   0.43   0.79   0.77 no 1q82 A8011 2Nb 6  0   0.94   0.53 no 1q82 A8012 Oph·4Pout 6   0.77   0.60   0.97 yes 1q82 A8013 cis-2Oph 6   0.41   0.85   0.78 no 1q82 A8014 cis-2Oph 6   0.85   0.69   0.51 yes 1q82 A8015 trans-2Oph 6   0.24   0.63   0.41 no 1q82 A8016 fac-3Oph 6   0.98   0.89   0.90 yes 1q82 A8017 Oph·3Pout 6   0.19   0.77   0.38 no 1q82 A8018 cis-2Oph 6   0.96   0.82   0.88 yes 1q82 A8019 Oph·2Pout 6   0.64   0.58   0.63 no 1q82 A8020 Oph·2Pout 6  0   0.79   0.59 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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