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

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List of Mg2+ binding sites in structure 4kja




4KJA (2.9Å) -- RIBOSOME/ANTIBIOTIC : Control of ribosomal subunit rotation by elongation factor g
List of all 43 Mg2+ binding sites in the PDB structure 4kja 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"
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Mg2+ ion Site type Validation parameters
PDB ID Mg2+ ID Coordination Number Qv # Qs # Qe # benchmark dataset
4kja A1611 Pout 2  0.30  0.19  0.14no
4kja A1612 Oph·Pout 3  0.14  0.18  0.24no
4kja A1620 fac-3Oph 5  0.54  0.51  0.42no
4kja A1614 2Pout·Rout 5  0.42  0.62  0.46no
4kja A1635 fac-3Oph 5  0.61  0.48  0.50no
4kja A1638 4Pout·Rout 3  0.16  0.38  0.50no
4kja A1617 cis-2Oph·Nb 4  0.41  0.35  0.51no
4kja A1623 Oph 4  0.73  0.53  0.51no
4kja A1619 Pout·2Bout 2  0.10  0.09  0.52no
4kja A1606 Oph·2Pout 4  0.35  0.36  0.53no
4kja A1609 Oph·Pout 4  0.40  0.28  0.56no
4kja E201 Mg2+ not bound by RNA 0 0 0  0.58no
4kja A1621 Bout 2  0.38  0.06  0.59no
4kja A1631 Oph 2  0.11  0.16  0.61no
4kja A1616 Pout·2Bout 2  0.34  0.05  0.63no
4kja A1622 2Pout·Bout 3  0.32  0.15  0.64no
4kja U101 Bout 2  0.06  0.57  0.64no
4kja A1634 Oph·Ob 4  0.30  0.52  0.68no
4kja A1605 Oph·2Pout 3  0.33  0.13  0.70no
4kja A1629 other RNA-inner types 5  0.51  0.37  0.71no

# 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>