Structure of PDB 8vqx Chain A Binding Site BS01

Receptor Information
>8vqx Chain A (length=301) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
S
Ligand information
Ligand IDA1ADM
InChIInChI=1S/C23H30N4O4/c1-23(2)11-19(21(30)25-16(12-28)9-15-7-8-24-20(15)29)27(13-23)22(31)18-10-14-5-3-4-6-17(14)26-18/h3-6,10,15-16,19,26,28H,7-9,11-13H2,1-2H3,(H,24,29)(H,25,30)/t15-,16-,19-/m0/s1
InChIKeyVFSCZUUJUPXSPK-BXWFABGCSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC1(C)CC(C(=O)NC(CC2CCNC2=O)CO)N(C1)C(=O)c1cc2ccccc2[NH]1
OpenEye OEToolkits 2.0.7CC1(C[C@H](N(C1)C(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO)C
CACTVS 3.385CC1(C)C[C@H](N(C1)C(=O)c2[nH]c3ccccc3c2)C(=O)N[C@H](CO)C[C@@H]4CCNC4=O
CACTVS 3.385CC1(C)C[CH](N(C1)C(=O)c2[nH]c3ccccc3c2)C(=O)N[CH](CO)C[CH]4CCNC4=O
OpenEye OEToolkits 2.0.7CC1(CC(N(C1)C(=O)c2cc3ccccc3[nH]2)C(=O)NC(CC4CCNC4=O)CO)C
FormulaC23 H30 N4 O4
NameN-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-1-(1H-indole-2-carbonyl)-4,4-dimethyl-L-prolinamide
ChEMBL
DrugBank
ZINC
PDB chain8vqx Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8vqx Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		H41 F140 N142 G143 C145 H163 H164 M165 E166 D187 R188 Q189 T190 A191
Binding residue
(residue number reindexed from 1)		H41 F140 N142 G143 C145 H163 H164 M165 E166 D187 R188 Q189 T190 A191
Annotation score1
External links
PDB RCSB:8vqx, PDBe:8vqx, PDBj:8vqx
PDBsum8vqx
PubMed38518735
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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