Structure of PDB 8tqt Chain A Binding Site BS01

Receptor Information

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

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVTFQ

Ligand information

• Ligand ID: K2X
• InChI: InChI=1S/C24H34ClN3O5S/c25-18-8-4-7-16(11-18)14-33-24(32)28-19(12-15-5-2-1-3-6-15)22(30)27-20(23(31)34)13-17-9-10-26-21(17)29/h4,7-8,11,15,17,19-20,23,31,34H,1-3,5-6,9-10,12-14H2,(H,26,29)(H,27,30)(H,28,32)/t17-,19-,20-,23-/m0/s1
• InChIKey: JHCCETMXTYSPGK-UDSSINMLSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(cc(c1)Cl)COC(=O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O)C(O)S
  CACTVS 3.385: O[C@@H](S)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3
  OpenEye OEToolkits 2.0.7: c1cc(cc(c1)Cl)COC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)S
  CACTVS 3.385: O[CH](S)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3
  ACDLabs 12.01: Clc1cccc(c1)COC(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C(O)S
• Formula: C24 H34 Cl N3 O5 S
• Name: (3-chlorophenyl)methyl [(2S)-3-cyclohexyl-1-({(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
• PDB chain: 8tqt Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8tqt MPI52 bound to SARS-CoV-2 Mpro
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): H41 M49 F140 N142 G143 C145 H163 M165 E166 D187
• Binding residue (residue number reindexed from 1): H41 M49 F140 N142 G143 C145 H163 M165 E166 D187
• Annotation score: 1

External links

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