Structure of PDB 7lct Chain A Binding Site BS01

Receptor Information

>7lct Chain A (length=306) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVTFQ

Ligand information

• Ligand ID: XU4
• InChI: InChI=1S/C22H33N3O5/c1-14(2)11-19(25-22(29)30-15(3)16-7-5-4-6-8-16)21(28)24-18(13-26)12-17-9-10-23-20(17)27/h4-8,14-15,17-19,26H,9-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-,19-/m0/s1
• InChIKey: TTWGQXYYGIKZJA-WNHJNPCNSA-N
• SMILES:
  CACTVS 3.385: CC(C)C[C@H](NC(=O)O[C@@H](C)c1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
  CACTVS 3.385: CC(C)C[CH](NC(=O)O[CH](C)c1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
  OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OC(C)c2ccccc2
  OpenEye OEToolkits 2.0.7: C[C@@H](c1ccccc1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO
  ACDLabs 12.01: C2(C(CC(CO)NC(C(CC(C)C)NC(OC(C)c1ccccc1)=O)=O)CCN2)=O
• Formula: C22 H33 N3 O5
• Name: N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-L-leucinamide
• PDB chain: 7lct Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7lct Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies.
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): H41 M49 F140 N142 S144 C145 H163 H164 M165 E166 D187 T190 A191
• Binding residue (residue number reindexed from 1): H41 M49 F140 N142 S144 C145 H163 H164 M165 E166 D187 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:7lct, PDBe:7lct, PDBj:7lct
• PDBsum: 7lct
• PubMed: 34118724
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)