Structure of PDB 7t3z Chain A Binding Site BS02

Receptor Information
>7t3z Chain A (length=306) Species: 1263720 (Betacoronavirus England 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQ
LSDPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVAN
PSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSC
GSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQL
TDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGT
QSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNM
QIMGVV
Ligand information
Ligand IDFEY
InChIInChI=1S/C30H44N4O9S/c1-19(2)14-23(27(37)32-24(28(38)44(40,41)42)16-21-8-11-31-26(21)36)33-29(39)43-22-17-30(18-22)9-12-34(13-10-30)25(35)15-20-6-4-3-5-7-20/h3-7,19,21-24,28,38H,8-18H2,1-2H3,(H,31,36)(H,32,37)(H,33,39)(H,40,41,42)/t21-,23-,24-,28+/m0/s1
InChIKeyYKVWDIALSLITCN-YZIKFRCASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C(=O)Cc3ccccc3)C1)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)=O
ACDLabs 12.01O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C(=O)Cc2ccccc2)C1)C(O)S(=O)(=O)O
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)Cc4ccccc4
CACTVS 3.385CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2)C(=O)Cc3ccccc3)C1)C(=O)N[CH](C[CH]4CCNC4=O)[CH](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@@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)Cc4ccccc4
FormulaC30 H44 N4 O9 S
Name(1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain7t3z Chain A Residue 402 [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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PDB7t3z Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H41 F143 C148 H166 Q167 M168 E169 L170 D190 K191 Q192
Binding residue
(residue number reindexed from 1)		H43 F145 C150 H168 Q169 M170 E171 L172 D192 K193 Q194
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7t3z, PDBe:7t3z, PDBj:7t3z
PDBsum7t3z
PubMed35638577
UniProtK9N638|R1A_MERS1 Replicase polyprotein 1a (Gene Name=1a)

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