Structure of PDB 7t4b Chain A Binding Site BS02

Receptor Information

>7t4b Chain A (length=297) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

RKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPN
YEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKF
VRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNID
YDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVN
VLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPL
SAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC

Ligand information

• Ligand ID: FZI
• InChI: InChI=1S/C23H38N4O10S/c1-13(2)8-16(26-21(31)36-12-14-10-27(11-14)22(32)37-23(3,4)5)19(29)25-17(20(30)38(33,34)35)9-15-6-7-24-18(15)28/h6-7,13-17,20,30H,8-12H2,1-5H3,(H,24,28)(H,25,29)(H,26,31)(H,33,34,35)/t15-,16-,17-,20?/m0/s1
• InChIKey: WDYXMIZDWOFVQK-HTCLRFROSA-N
• SMILES:
  CACTVS 3.385: CC(C)C[CH](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C(=O)N[CH](C[CH]2C=CNC2=O)[CH](O)[S](O)(=O)=O
  ACDLabs 12.01: CC(C)(C)OC(=O)N1CC(COC(=O)NC(CC(C)C)C(=O)NC(CC2C=CNC2=O)C(O)S(=O)(=O)O)C1
  CACTVS 3.385: CC(C)C[C@H](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]2C=CNC2=O)[C@@H](O)[S](O)(=O)=O
  OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)NC(CC1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C
  OpenEye OEToolkits 2.0.7: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1C=CNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C
• Formula: C23 H38 N4 O10 S
• Name: (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid
• PDB chain: 7t4b Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7t4b Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): F140 N142 G143 C145 H163 H164 M165 E166 D187 Q189 T190 A191
• Binding residue (residue number reindexed from 1): F137 N139 G140 C142 H160 H161 M162 E163 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:7t4b, PDBe:7t4b, PDBj:7t4b
• PDBsum: 7t4b
• PubMed: 35638577
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)