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

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Representative site 3i1r:A2999, See in JSmolMgRNA representative site for type 3PO-2RO-2BO    Click on the image to toggle views

Site type: 3Pout·2Rout·2Bout

Schematic drawing for

MgRNA type 3PO-2RO-2BO
List of all 4 Mg2+ binding sites with the site type 3Pout·2Rout·2Bout in RNA crystal structures in the benchmark dataset (switch to full dataset)
Sites in the table can be ordered by the following fields by clicking the column header: "PDB ID" 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
3i1r A2999 3Pout·2Rout·2Bout A3488, A3489, A3490, A3491, A3492, A3493 C:A1617, G:A1619, A:A1609 C:A1617, A:A1608 G:A1619, G:A1613
4nvv A3483 3Pout·2Rout·2Bout A4536, A4537, A4538, A4539, A4540 A:A1655, C:A1663, G:A1665 A:A1654, C:A1663 G:A1665, G:A1659
4qcr A3481 3Pout·2Rout·2Bout A4563, A4564, A4565, A4566, A4567 A:A1655, C:A1663, G:A1665 A:A1654, C:A1663 G:A1665, G:A1659
4qd1 A3388 3Pout·2Rout·2Bout A4270, A4271, A4272, A4273, A4274 A:A1609, C:A1617, G:A1619 A:A1608, C:A1617 G:A1619, G:A1613

Site type used in the classification is a string abbreviation of ligand composition in Mg2+ coordination sphere
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>