Structure of PDB 7smv Chain B Binding Site BS01

Receptor Information
>7smv Chain B (length=299) Species: 12663 (Feline coronavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGLRKMAQPSGVVEPCIVRVAYGNNVLNGLWLGDEVICPRHVIASDTSRV
INYENELSSVRLHNFSIAKNNVFLGVVSAKYKGVNLVLKVNQVNPNTPEH
KFKSVRPGESFNILACYEGCPGSVYGVNMRSQGTIKGSFIAGTCGSVGYV
LENGTLYFVYMHHLELGNGSHVGSNLEGEMYGGYEDQPSMQLEGTNVMSS
DNVVAFLYAALINGERWFVTNTSMTLESYNSWAKTNSFTEIVSTDAFNML
AAKTGYSVEKLLECIVRLNKGFGGRTILSYGSLCDEFTPIEVIRQMYGV
Ligand information
Ligand IDUED
InChIInChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1
InChIKeyJUCVXDDMQHPCKT-BZSNNMDCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2
CACTVS 3.385CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
ACDLabs 12.01C(OC(=O)NC(C(NC(CO)CC1C(NCC1)=O)=O)CC(C)C)c2ccccc2
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2
FormulaC21 H31 N3 O5
NameN~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide;
GC373 bound form, GC376 bound form
ChEMBL
DrugBank
ZINCZINC000072178988
PDB chain7smv Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7smv Crystallization of Feline Coronavirus M pro With GC376 Reveals Mechanism of Inhibition.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		F139 C144 H162 L164 E165 Q187
Binding residue
(residue number reindexed from 1)		F139 C144 H162 L164 E165 Q187
Annotation score1
Enzymatic activity
Enzyme Commision number 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7smv, PDBe:7smv, PDBj:7smv
PDBsum7smv
PubMed35281564
UniProtQ98VG9|R1AB_FIPV Replicase polyprotein 1ab (Gene Name=rep)

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