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MgRNA: Classification of Mg2+ binding sites in RNA crystal structures

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Representative site 2r8s:R1004, See in JSmolMgRNA representative site for type 2OB            Click on the image to toggle views


Site type: 2Ob

Schematic drawing for
2Ob

MgRNA type 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"
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Mg2+ ion Site type Validation parameters
PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset
4nxm A1776 2Ob 2  0.03  0.19  0.64no
2uub Z1176 2Ob 2  0.08  0.17  0.64no
1vvo A3177 2Ob 2  0.04  0.17  0.80no
4nxn A1782 2Ob 2  0.04  0.13  0.60no
3tvf A2589 2Ob 2  0.05  0.15  0.89no
3v27 A3183 2Ob 2  0.03  0.16  0.64no
4dr5 A1788 2Ob 2  0.04  0.29  0.82no
4ji4 A1786 2Ob 2  0.06  0.17  0.87no
4nvu A3181 2Ob 3  0.16  0.37  0.63no
1vvm A3184 2Ob 2  0.08  0.27  0.73no
4dv5 A1786 2Ob 2  0.03  0.49  0.75no
4b3t A2728 2Ob 2  0.29  0.15  0.86no
4duz A1788 2Ob 2  0.04  0.18  0.82no
4dv5 A1791 2Ob 2  0.04  0.14  0.67no
4hub 08195 2Ob 2  0.09  0.12  0.77no
4dr2 A1813 2Ob 2  0.03  0.15  0.85no
4dv3 A1796 2Ob 2  0.03  0.14  0.81no
4hub 08196 2Ob 2  0.09  0.18  0.84no
1vy1 A3196 2Ob 2  0.08  0.22  0.76no
3kiw A3093 2Ob 2  0.04  0.26  0.68no
1vxl A3204 2Ob 2  0.09  0.31  0.95no
4qd1 A3212 2Ob 2  0.07  0.22  0.79no
1vvq A3205 2Ob 2  0.08  0.30  0.86no
4kx2 A3210 2Ob 2  0.08  0.22  0.87no
3ivn A101 2Ob 2  0.03  0.17  0.91no

# Validation parameters Qv, Qs, Qe are defined in the range of 0 to 1, with 0 indicating poorest reliability and higher value indicating a more reliable site
Qv measures the agreement of the inner-sphere bond valence summation with the oxidation state of Mg2+ (+2)
Qs measures the geometrical symmetry of the ligands distribution around the Mg2+ required for octahedral geometry
Qe 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].


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>