Structure of PDB 7llf Chain B Binding Site BS02

Receptor Information
>7llf Chain B (length=316) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNS
HEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVN
GLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCA
LILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTL
KGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPA
QYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGP
ITDVFYKENSYTTTIK
Ligand information
Ligand IDY54
InChIInChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22-,25+/m1/s1
InChIKeyIGVYCVBUHQMNRZ-QNIAMRLHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CN[C@@H]4CC[C@@H](C4)O)NC5CNC5
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC4CCC(C4)O)NC5CNC5
CACTVS 3.385C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[CH]5CC[CH](O)C5)cc4
CACTVS 3.385C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@@H]5CC[C@H](O)C5)cc4
ACDLabs 12.01CC(NC(c1cc(ccc1C)NC2CNC2)=O)c3cc(ccc3)c4sc(cc4)CNC5CCC(O)C5
FormulaC29 H36 N4 O2 S
Name5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
ChEMBLCHEMBL5085054
DrugBank
ZINC
PDB chain7llf Chain B Residue 404 [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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PDB7llf Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L162 G163 D164 E167 P248 Y264 G266 Y268 Q269
Binding residue
(residue number reindexed from 1)		L163 G164 D165 E168 P249 Y265 G267 Y269 Q270
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:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:7llf, PDBe:7llf, PDBj:7llf
PDBsum7llf
PubMed33594371
UniProtP0DTC1|R1A_SARS2 Replicase polyprotein 1a

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