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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 1q82




1Q82 (2.98Å) -- RIBOSOME : Crystal structure of cc-puromycin bound to the a-site of the 50s ribosomal subunit
List of all 117 Mg2+ binding sites in the PDB structure 1q82 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
1q82 A8099 Or 4  0.20  0.74  0.87no
1q82 A8053 Ob 5  0.38  0.80  0.82no
1q82 A8098 Nb 6  0.47  0.83  0.82no
1q82 A8046 Nb 4  0.30  0.49  0.84no
1q82 A8111 Nb 6  0.41  0.66  0.56no
1q82 A8113 Nb 6  0.57  0.60  0.93yes
1q82 A8102 Nb 4  0.21  0.49  0.55no
1q82 A8112 Nb 6  0.54  0.70  0.68yes
1q82 A8024 Nb 3  0.08  0.70  0.56no
1q82 A8075 2Or 6  0.62  0.54  0.90no
1q82 A8097 2Ob 6  0.30  0.83  0.92no
1q82 A8042 2Ob 6  0.30  0.86  1.00no
1q82 A8011 2Nb 6 0  0.94  0.53no
1q82 A8117 2Or·Nb 6  0.36  0.81  0.96no
1q82 A8039 Oph·Pout 6  0.92  0.77  0.94yes
1q82 A8084 Oph·Pout 6  0.94  0.68  0.62yes
1q82 A8047 Oph·Pout 3  0.42  0.32  0.44no
1q82 A8050 Oph·Pout 2  0.26  0.08  0.57no
1q82 A8083 Oph·Pout 6  0.82  0.80  0.91yes
1q82 A8051 Oph·Pout 4  0.83  0.53  0.52no

# 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>