Structure of PDB 7uuc Chain A Binding Site BS01

Receptor Information

>7uuc Chain A (length=301) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTNPNYE
DLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVR
IQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYD
CVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVL
AWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSA
QTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
Q

Ligand information

• Ligand ID: 81L
• InChI: InChI=1S/C27H40N4O6/c1-27(2,3)22(31-26(36)37-16-18-7-5-4-6-8-18)25(35)30-21(13-17-9-10-17)24(34)29-20(15-32)14-19-11-12-28-23(19)33/h4-8,17,19-22,32H,9-16H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,21-,22+/m0/s1
• InChIKey: QFKWZICTDWNTDA-MYGLTJDJSA-N
• SMILES:
  CACTVS 3.385: CC(C)(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CC2)C(=O)N[CH](CO)C[CH]3CCNC3=O
  CACTVS 3.385: CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
  OpenEye OEToolkits 2.0.7: CC(C)(C)[C@@H](C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3
  ACDLabs 12.01: CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CO
  OpenEye OEToolkits 2.0.7: CC(C)(C)C(C(=O)NC(CC1CC1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3
• Formula: C27 H40 N4 O6
• Name: N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
• PDB chain: 7uuc Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7uuc A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): H41 F140 N142 G143 C145 H163 H164 M165 E166 P168 Q189 T190 A191
• Binding residue (residue number reindexed from 1): H41 F135 N137 G138 C140 H158 H159 M160 E161 P163 Q184 T185 A186
• 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:7uuc, PDBe:7uuc, PDBj:7uuc
• PDBsum: 7uuc
• PubMed: 36629751
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)