Structure of PDB 7tq7 Chain A Binding Site BS01

Receptor Information
>7tq7 Chain A (length=302) Species: 1335626 (Middle East respiratory syndrome-related coronavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQ
LSDPNYDALLISMTNHSFSVQKHANLRVVGHAMQGTLLKLTVDVANPSTP
AYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVG
YTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKY
CSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVD
MLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIMG
VV
Ligand information
Ligand IDIRR
InChIInChI=1S/C21H35N3O5/c1-4-5-14-9-16(14)12-29-21(28)24-18(8-13(2)3)20(27)23-17(11-25)10-15-6-7-22-19(15)26/h11,13-18H,4-10,12H2,1-3H3,(H,22,26)(H,23,27)(H,24,28)/t14-,15+,16+,17+,18+/m1/s1
InChIKeyJXXLXBAHHCCJDG-FPSMNIFISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C=O
ACDLabs 12.01CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C=O
CACTVS 3.385CCC[CH]1C[CH]1COC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)C=O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O
FormulaC21 H35 N3 O5
NameN-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide
ChEMBL
DrugBank
ZINC
PDB chain7tq7 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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PDB7tq7 Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F143 G146 C148 H166 Q167 M168 E169 Q192 V193
Binding residue
(residue number reindexed from 1)		F141 G144 C146 H164 Q165 M166 E167 Q190 V191
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
2.7.7.50: mRNA guanylyltransferase.
3.1.13.-
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-
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:7tq7, PDBe:7tq7, PDBj:7tq7
PDBsum7tq7
PubMed36654747
UniProtK9N7C7|R1AB_MERS1 Replicase polyprotein 1ab (Gene Name=rep)

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