Structure of PDB 7tq6 Chain A Binding Site BS01

Receptor Information

>7tq6 Chain A (length=297) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

RKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPN
YEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKF
VRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNID
YDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVN
VLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPL
SAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC

Ligand information

• Ligand ID: IT3
• InChI: InChI=1S/C21H37N3O8S/c1-4-5-13-9-15(13)11-32-21(28)24-16(8-12(2)3)19(26)23-17(20(27)33(29,30)31)10-14-6-7-22-18(14)25/h12-17,20,27H,4-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t13-,14+,15+,16+,17+,20+/m1/s1
• InChIKey: ZYXQADHLOGEXOL-VRCAPQLRSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(=O)(=O)O
  ACDLabs 12.01: CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
  CACTVS 3.385: CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
  OpenEye OEToolkits 2.0.7: CCCC1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O
  CACTVS 3.385: CCC[CH]1C[CH]1COC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
• Formula: C21 H37 N3 O8 S
• Name: (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
• PDB chain: 7tq6 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7tq6 Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): F140 N142 G143 C145 H163 H164 M165 E166 P168 D187 Q189 T190 A191
• Binding residue (residue number reindexed from 1): F137 N139 G140 C142 H160 H161 M162 E163 P165 D184 Q186 T187 A188
• 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:7tq6, PDBe:7tq6, PDBj:7tq6
• PDBsum: 7tq6
• PubMed: 36654747
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)