Structure of PDB 8tql Chain A Binding Site BS01

Receptor Information

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

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVTFQ

Ligand information

• Ligand ID: JY0
• InChI: InChI=1S/C23H35N3O6/c1-15(32-23(2,3)4)19(26-22(30)31-14-16-8-6-5-7-9-16)21(29)25-18(13-27)12-17-10-11-24-20(17)28/h5-9,15,17-19,27H,10-14H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/t15-,17-,18-,19-/m0/s1
• InChIKey: DCDIPOZOXMQJTA-WNHJNPCNSA-N
• SMILES:
  CACTVS 3.385: C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
  ACDLabs 12.01: CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)CO
  OpenEye OEToolkits 2.0.7: C[C@@H]([C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2)OC(C)(C)C
  OpenEye OEToolkits 2.0.7: CC(C(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2)OC(C)(C)C
  CACTVS 3.385: C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
• Formula: C23 H35 N3 O6
• Name: benzyl [(2S,3S)-3-tert-butoxy-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxobutan-2-yl]carbamate
• PDB chain: 8tql Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8tql MPI54 bound to SARS-CoV-2 Mpro
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): M49 F140 G143 C145 H163 H164 M165 E166 R188
• Binding residue (residue number reindexed from 1): M49 F140 G143 C145 H163 H164 M165 E166 R188
• Annotation score: 1

External links

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