Structure of PDB 7t40 Chain A Binding Site BS02

Receptor Information
>7t40 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 IDFVE
InChIInChI=1S/C23H40N4O10S2/c1-14(2)10-17(20(29)25-18(21(30)39(34,35)36)11-15-4-7-24-19(15)28)26-22(31)37-16-12-23(13-16)5-8-27(9-6-23)38(3,32)33/h14-18,21,30H,4-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,31)(H,34,35,36)/t15-,17-,18-,21-/m0/s1
InChIKeyDXHKTWBJEAVWSD-DBSRCYSRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2)[S](C)(=O)=O)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](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)S(=O)(=O)C
CACTVS 3.385CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)[S](C)(=O)=O)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O
ACDLabs 12.01O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)S(C)(=O)=O)C1)C(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)S(=O)(=O)C
FormulaC23 H40 N4 O10 S2
Name(1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-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 chain7t40 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7t40 Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F143 G146 C148 H166 Q167 M168 E169 D190 Q192 V193 H194
Binding residue
(residue number reindexed from 1)		F142 G145 C147 H165 Q166 M167 E168 D189 Q191 V192 H193
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:7t40, PDBe:7t40, PDBj:7t40
PDBsum7t40
PubMed35638577
UniProtK9N638|R1A_MERS1 Replicase polyprotein 1a (Gene Name=1a)

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