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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 2qbf




2QBF (3.3Å) -- RIBOSOME : Crystal structure of the bacterial ribosome from escherichia coli in complex with ribosome recycling factor (rrf). this file contains the 30s subunit of the second 70s ribosome. the entire crystal structure contains two 70s ribosomes and is described in
List of all 60 Mg2+ binding sites in the PDB structure 2qbf in the benchmark dataset (switch to full dataset)
Sites in the table can be ordered by the following fields by clicking the column header: "Site type" or "Mg2+ ID"
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Mg2+ ion Site type Inner-sphere ligands Outer-sphere ligands
PDB ID Mg2+ ID Oph Or Ob+Nb Water Other Pout Rout Bout
2qbf A1561 2Bout E168, A1688, A1689, A1690, A1691, A1692 U:A1076, G:A1077
2qbf A1590 3Bout A1838, A1839, A1840, A1841, A1842, A1843 C:A1509, G:A1525, G:A1526
2qbf A1566 3Bout A1716, A1717, A1718, A1719, A1720, A1721 G:A257, G:A258, G:A259
2qbf A1557 3Bout A1671, A1672, A1673, A1674, A1675, A1676 G:A1048, G:A1050, C:A1051
2qbf A1551 Pout·Bout A1644, A1645, A1646, A1647, A1648, A1649 A:A172 G:A148
2qbf A1568 Pout·Bout A1733, A1734, A1735, A1736, A1737, A1738 G:A727 G:A727
2qbf A1558 Pout·2Bout N103, N104, A1677, A1678, A1679 A:A1360 C:A980, G:A1361
2qbf A1546 Pout·2Bout A1616, A1617, A1618, A1619, A1620, A1621 G:A803 G:A771, U:A772
2qbf A1567 Pout·3Bout A1722, A1723, A1724, A1725, A1726, A1727 A:A781 G:A800, U:A798, G:A799
2qbf A1562 Pout·3Bout A1693, A1694, A1695, A1696, A1697, A1698 U:A644 G:A645, G:A592, G:A646
2qbf A1591 2Pout A1844, A1845, A1846, A1847, A1848, A1849 A:A553, U:A552
2qbf E167 2Pout·Bout A1728, A1729, A1730, A1731, A1732 U:A20, G:A21 G:A21
2qbf A1601 2Pout·Bout T358, A1892, A1893, A1894, A1895, A1896 G:A259, G:A258 G:A259
2qbf A1563 2Pout·2Bout A1699, A1700, A1701, A1702, A1703, A1704 A:A329, A:A315 G:A319, A:A320
2qbf A1548 3Pout A1627, A1628, A1629, A1630, A1631, A1632 G:A15, U:A13, U:A14
2qbf A1550 3Pout A1638, A1639, A1640, A1641, A1642, A1643 U:A333, G:A350, C:A334
2qbf A1600 3Pout·2Bout A1886, A1887, A1888, A1889, A1890, A1891 A:A1394, G:A917, A:A918 A:A918, A:A919
2qbf A1556 4Pout N101, N102, A1667, A1668, A1669, A1670 G:A1048, U:A1049, C:A1203, A:A1204
2qbf A1596 4Pout·Rout A1868, A1869, A1870, A1871, A1872 C:A536, G:A537, A:A523, C:A503 C:A522
2qbf A1572 4Pout·2Bout A1757, A1758, A1759, A1760, A1761, A1762 A:A768, U:A804, C:A805, A:A767 G:A769, A:A768

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>