2026-08-22_00000232|ligand|37CN

env2 cobalamin riboswitch aptamer domain in complex with ethynyl-N-cyclopentylpropiolamide-cobalamin; X-ray diffraction 2.99Å

RNA #1 76 bases

Raw Sequence ...

GGUAAAAGCAUAGUGGGAAAGUGACGUGAAAUUCGUCCACACGAAAGUAAGGUCAUAGUCCGAAUGCCACCUACCA

Canonical Sequence ...

GGUAAAAGCAUAGUGGGAAAGUGACGUGAAAUUCGUCCACACGAAAGUAAGGUCAUAGUCCGAAUGCCACCUACCA

Non polymer #2 A1DMT

InChI=1S/C62H90N13O14P.C8H10NO.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2-8(10)9-7-5-3-4-6-7;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);7H,3-6H2,(H,9,10);/q;-1;/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

InChI=1S/C62H90N13O14P.C8H10NO.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2-8(10)9-7-5-3-4-6-7;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);7H,3-6H2,(H,9,10);/q;-1;/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

SMILES: Cc1cc2c(cc1C)N3C=[N]2[Co]456([N-]7C8=C(C9=[N]4C(=CC1=[N]5C(=C(C2=[N]6[C@@H]([C@]7([C@@]([C@@H]8CCC(=O)N)(C)CC(=O)N)C)[C@@H]([C@]2(CCC(=O)NC[C@H](OP(=O)(O[C@@H]2[C@H](O[C@H]3[C@@H]2O)CO)O)C)C)CC(=O)N)C)[C@H](C1(C)C)CCC(=O)N)[C@H]([C@]9(C)CC(=O)N)CCC(=O)N)C)[C-]#CC(=O)NC1CCCC1

Cc1cc2c(cc1C)N3C=[N]2[Co]456([N-]7C8=C(C9=[N]4C(=CC1=[N]5C(=C(C2=[N]6[C@@H]([C@]7([C@@]([C@@H]8CCC(=O)N)(C)CC(=O)N)C)[C@@H]([C@]2(CCC(=O)NC[C@H](OP(=O)(O[C@@H]2[C@H](O[C@H]3[C@@H]2O)CO)O)C)C)CC(=O)N)C)[C@H](C1(C)C)CCC(=O)N)[C@H]([C@]9(C)CC(=O)N)CCC(=O)N)C)[C-]#CC(=O)NC1CCCC1

Non polymer #3 K

InChI=1S/K/q+1

SMILES: [K+]

[K+]

Non polymer #4 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #5 N3D

InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3

SMILES: CNCCCN

CNCCCN

Non polymer #6 TRS

InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1

SMILES: C(C(CO)(CO)[NH3+])O

C(C(CO)(CO)[NH3+])O

Biounit #1 monomer

Biounit #2 monomer

Reference