MgRNA: Classification of Mg2+ binding sites in RNA crystal structures Back to Classification Home Download this subset in: CSV, XML, JSON Representative site 2r8s:R1004, See in JSmolClick on the image to toggle views Site type: 2Ob Schematic drawing for 2Ob List of all 1662 Mg2+ binding sites with the site type 2Ob in RNA crystal structures 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 #", "PDB ID" or "Mg2+ ID" Page 13 of 67 | « Previous | Next » | 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17

Mg2+ ion Site type Validation parameters PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset 1vxt A3211 2Ob 2   0.09   0.18   0.58 no 3pyr A3051 2Ob 2   0.05   0.32   0.58 no 2uxc Z94 2Ob 2   0.06   0.24   0.58 no 4dv6 A1641 2Ob 4   0.36   0.39   0.59 no 1vvq A3167 2Ob 2   0.09   0.14   0.59 no 3f1f A5468 2Ob 2   0.03   0.18   0.59 no 3tvg A2035 2Ob 2   0.02   0.18   0.59 no 4kiz A3102 2Ob 5   0.27   0.39   0.59 no 4lf4 A1618 2Ob 2   0.15   0.57   0.59 no 3pyo A167 2Ob 2   0.06   0.24   0.59 no 4duz A1696 2Ob 2   0.04   0.73   0.59 no 4cr1 A2616 2Ob 2   0.04   0.26   0.59 no 4qcq X3005 2Ob 2   0.21   0.17   0.59 no 4nvv A3199 2Ob 2   0.08   0.17   0.59 no 3u5d 14116 2Ob 2   0.04   0.63   0.60 no 3hux A3081 2Ob 2   0.02   0.16   0.60 no 4b3s A2601 2Ob 2   0.05   0.47   0.60 no 1n32 A1646 2Ob 2   0.08   0.15   0.60 no 3kis a1622 2Ob 2   0.11   0.18   0.60 no 3ms1 A2948 2Ob 2   0.05   0.14   0.60 no 3pyr A3028 2Ob 2   0.03   0.17   0.60 no 4byd A2543 2Ob 2   0.12   0.40   0.60 no 2uub Z1027 2Ob 2   0.26   0.25   0.60 no 4nxn A1782 2Ob 2   0.04   0.13   0.60 no 1vx8 A1626 2Ob 2   0.10   0.19   0.60 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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