Structure of PDB 7t3y Chain A Binding Site BS01

Receptor Information
>7t3y Chain A (length=302) Species: 1263720 (Betacoronavirus England 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQ
LSDPNYDALLISMTNHSFSVQKHIANLRVVGHAMQGTLLKLTVDVANPST
PAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSV
GYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDK
YCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSV
DMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIM
GV
Ligand information
Ligand IDF5L
InChIInChI=1S/C26H44N4O9S/c1-15(2)11-19(22(32)28-20(24(34)40(36,37)38)12-17-5-8-27-21(17)31)29-25(35)39-18-13-26(14-18)6-9-30(10-7-26)23(33)16(3)4/h15-20,24,34H,5-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,35)(H,36,37,38)/t17-,19-,20-,24+/m0/s1
InChIKeySQVQHYGKQGMSJR-TYZOXTDXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)C(C)C
ACDLabs 12.01O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C(=O)C(C)C)C1)C(O)S(=O)(=O)O
CACTVS 3.385CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2)C(=O)C(C)C)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
CACTVS 3.385CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C(=O)C(C)C)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)C(C)C
FormulaC26 H44 N4 O9 S
Name(1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain7t3y 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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PDB7t3y Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F143 C148 H166 Q167 M168 E169 D190 Q192
Binding residue
(residue number reindexed from 1)		F142 C147 H165 Q166 M167 E168 D189 Q191
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.50: mRNA guanylyltransferase.
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0019082 viral protein processing

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7t3y, PDBe:7t3y, PDBj:7t3y
PDBsum7t3y
PubMed35638577
UniProtK9N638|R1A_MERS1 Replicase polyprotein 1a (Gene Name=1a)

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