Structure of PDB 8uab Chain A Binding Site BS01

Receptor Information

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

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVTFQ

Ligand information

• Ligand ID: W28
• InChI: InChI=1S/C22H30N4O4/c1-13(2)9-18(21(29)24-16(12-27)10-15-7-8-23-20(15)28)26-22(30)19-11-14-5-3-4-6-17(14)25-19/h3-6,11,13,15-16,18,25,27H,7-10,12H2,1-2H3,(H,23,28)(H,24,29)(H,26,30)/t15-,16-,18-/m0/s1
• InChIKey: GSGDUCVRBYFHMQ-BQFCYCMXSA-N
• SMILES:
  CACTVS 3.385: CC(C)C[CH](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[CH](CO)C[CH]3CCNC3=O
  ACDLabs 12.01: CC(C)CC(NC(=O)c1cc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)CO
  OpenEye OEToolkits 2.0.7: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2
  OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2
  CACTVS 3.385: CC(C)C[C@H](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
• Formula: C22 H30 N4 O4
• Name: N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• PDB chain: 8uab Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8uab SARS-CoV-2 main protease (Mpro) complex with AC1115
• Resolution: 1.781 Å
• Binding residue (original residue number in PDB): M49 F140 N142 C145 H163 H164 M165 E166 Q189 T190 A191
• Binding residue (residue number reindexed from 1): M49 F140 N142 C145 H163 H164 M165 E166 Q189 T190 A191
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
  2.1.1.57: methyltransferase cap1.
  2.7.7.48: RNA-directed RNA polymerase.
  2.7.7.50: mRNA guanylyltransferase.
  3.1.13.-
  3.4.19.12: ubiquitinyl hydrolase 1.
  3.4.22.-
  3.4.22.69: SARS coronavirus main proteinase.
  3.6.4.12: DNA helicase.
  3.6.4.13: RNA helicase.
  4.6.1.-

Gene Ontology

Molecular Function

• GO:0008233 peptidase activity

Biological Process

• GO:0019082 viral protein processing

External links

• PDB: RCSB:8uab, PDBe:8uab, PDBj:8uab
• PDBsum: 8uab
• PubMed: 38181791
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)