2024-08-24_00000192|ligand|9FEH

Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the STM957 inhibitor; X-ray diffraction 1.99Å

Protein #1 308 residues (86% resolved)

Raw Sequence ...

SIRLPAHLRLQPIYWSRDDVAQWLKWAENEFSLRPIDSNTFEMNGKALLLLTKEDFRYRSPHSGDELYELLQHILKQPAAGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYATHSDKFTDGVCLFWNCNVDRYPANSIVCRFDTRVLSNLNLPGCDGGSLYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGKQVVSDIDYVPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFDTYNLWNTFTRLQ

Canonical Sequence ...

Non polymer #2 A1IB6

InChI=1S/C28H27N7O6S/c1-3-34(42(38,39)20-8-9-21(40-2)19(11-20)12-29)15-22-24(36)25(37)28(41-22)35-14-18(7-6-17-5-4-10-31-13-17)23-26(30)32-16-33-27(23)35/h4-5,8-11,13-14,16,22,24-25,28,36-37H,3,15H2,1-2H3,(H2,30,32,33)

InChI=1S/C28H27N7O6S/c1-3-34(42(38,39)20-8-9-21(40-2)19(11-20)12-29)15-22-24(36)25(37)28(41-22)35-14-18(7-6-17-5-4-10-31-13-17)23-26(30)32-16-33-27(23)35/h4-5,8-11,13-14,16,22,24-25,28,36-37H,3,15H2,1-2H3,(H2,30,32,33)

SMILES: CCN(C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c3c2ncnc3N)C#Cc4cccnc4)O)O)S(=O)(=O)c5ccc(c(c5)C#N)OC

CCN(C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c3c2ncnc3N)C#Cc4cccnc4)O)O)S(=O)(=O)c5ccc(c(c5)C#N)OC

Non polymer #3 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 monomer

Reference