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 4duy 4DUY (3.39Å) -- RIBOSOME : Crystal structure of the thermus thermophilus 30s ribosomal subunit with a 16s rrna mutation, u13c List of all 302 Mg2+ binding sites in the PDB structure 4duy 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 10 of 16 | « Previous | Next » | 6 | 7 | 8 | 9 | 10 | 11 | 12 | 13 | 14

Mg2+ ion Site type Validation parameters PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset 4duy A1643 3Bout 2   0.32   0.29   0.82 no 4duy A1710 2Or 2   0.03   0.11   0.83 no 4duy A1663 Oph 1   0.02  0   0.83 no 4duy A1668 Pout·2Bout 2   0.32   0.29   0.83 no 4duy A1875 Mg2+ not bound by RNA 0  0  0   0.83 no 4duy D305 Mg2+ not bound by RNA 0  0  0   0.84 no 4duy A1870 Oph 1   0.01  0   0.84 no 4duy A1627 Oph·4Pout 5   0.67   0.70   0.84 yes 4duy A1738 Mg2+ not bound by RNA 0  0  0   0.84 no 4duy A1693 Ob 4   0.50   0.73   0.84 yes 4duy G201 Mg2+ not bound by RNA 0  0  0   0.84 no 4duy A1616 2Pout 3   0.48   0.42   0.84 no 4duy A1660 Mg2+ bound by non-RNA 5   0.38   0.44   0.85 no 4duy A1872 other RNA-inner types 3   0.05   0.36   0.85 no 4duy A1626 Mg2+ not bound by RNA 1   0.01  0   0.85 no 4duy A1607 3Bout 3   0.49   0.41   0.85 no 4duy A1718 Mg2+ bound by non-RNA 2   0.04   0.13   0.86 no 4duy A1736 Mg2+ not bound by RNA 0  0  0   0.86 no 4duy A1637 Ob 1   0.02  0   0.86 no 4duy A1723 Oph 1   0.02  0   0.86 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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