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 2uua 2UUA (2.9Å) -- RIBOSOME : Structure of the thermus thermophilus 30s ribosomal subunit complexed with a valine-asl with cmo5u in position 34 bound to an mrna with a guc-codon in the a-site and paromomycin. List of all 157 Mg2+ binding sites in the PDB structure 2uua 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 8 | « Previous | Next » | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8

Mg2+ ion Site type Validation parameters PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset 2uua Z201 Or 1   0.03  0   0.79 no 2uua Z218 Ob 1   0.05  0   0.65 no 2uua Z168 Ob 2   0.08   0.56   0.61 no 2uua Z32 Ob 1   0.01  0   0.89 no 2uua Z64 Ob 1   0.05  0   0.41 no 2uua Z86 Ob 1   0.19  0   0.50 no 2uua Z179 Ob 1   0.03  0   0.63 no 2uua Z82 Ob 1   0.01  0   0.93 no 2uua Z7 Ob 1   0.03  0   0.80 no 2uua Z205 Ob 1   0.05  0   0.96 no 2uua Z116 Nb 1   0.01  0   0.75 no 2uua Z42 Nb 1   0.10  0   0.51 no 2uua Z90 Nb 1   0.14  0   0.57 no 2uua Z149 Or·Ob 2   0.14   0.20   0.78 no 2uua Z172 2Ob 2   0.05   0.18   0.79 no 2uua Z58 2Ob 2   0.07   0.23   0.78 no 2uua Z199 2Ob 2   0.04   0.19   0.94 no 2uua Z171 2Ob 2   0.06   0.21   0.96 no 2uua Z164 2Ob 2   0.05   0.24   0.74 no 2uua Z83 2Ob 2   0.03   0.17   0.81 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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Developed by Heping Zheng and Ivan Shabalin at Minor lab (http://olenka.med.virginia.edu/CrystUVa/)
For any help please contact <dust@iwonka.med.virginia.edu>