Structure of PDB 8yls Chain A Binding Site BS01

Receptor Information

>8yls Chain A (length=306) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVTFQ

Ligand information

• Ligand ID: A1LYZ
• InChI: InChI=1S/C22H31N3O6/c1-14(2)10-19(21(28)24-17(12-26)11-16-8-9-23-20(16)27)25-22(29)31-13-15-4-6-18(30-3)7-5-15/h4-7,12,14,16-17,19H,8-11,13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t16-,17-,19-/m0/s1
• InChIKey: HCIPLFOANXSFSY-LNLFQRSKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)OCc2ccc(cc2)OC
  CACTVS 3.385: COc1ccc(COC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)C=O)cc1
  CACTVS 3.385: COc1ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1
  OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)OCc2ccc(cc2)OC
• Formula: C22 H31 N3 O6
• Name: (4-methoxyphenyl)methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
• PDB chain: 8yls Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8yls The Main Protease Degraders: Potent Broad-Spectrum Agents for Anti-Coronavirus Agents
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): H41 M49 F140 L141 N142 S144 C145 H163 H164 M165 E166 Q189
• Binding residue (residue number reindexed from 1): H41 M49 F140 L141 N142 S144 C145 H163 H164 M165 E166 Q189
• Annotation score: 1

External links

• PDB: RCSB:8yls, PDBe:8yls, PDBj:8yls
• PDBsum: 8yls
• UniProt: P0DTC1|R1A_SARS2 Replicase polyprotein 1a