Structure of PDB 8tqh Chain A Binding Site BS01

Receptor Information

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

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVTFQ

Ligand information

• Ligand ID: JX6
• InChI: InChI=1S/C22H33N3O5/c1-22(2,3)12-18(25-21(29)30-14-15-7-5-4-6-8-15)20(28)24-17(13-26)11-16-9-10-23-19(16)27/h4-8,16-18,26H,9-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t16-,17+,18-/m0/s1
• InChIKey: GVWXWUJUDUDFRS-KSZLIROESA-N
• SMILES:
  CACTVS 3.385: CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
  CACTVS 3.385: CC(C)(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
  ACDLabs 12.01: CC(C)(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)CO
  OpenEye OEToolkits 2.0.7: CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2
  OpenEye OEToolkits 2.0.7: CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2
• Formula: C22 H33 N3 O5
• Name: N~2~-[(benzyloxy)carbonyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
• PDB chain: 8tqh Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8tqh MPI68 bound to SARS-CoV-2 Mpro
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): H41 F140 N142 G143 C145 H163 H164 M165 E166
• Binding residue (residue number reindexed from 1): H41 F140 N142 G143 C145 H163 H164 M165 E166
• Annotation score: 1

External links

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