Structure of PDB 7tzj Chain B Binding Site BS01

Receptor Information
>7tzj Chain B (length=301) 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]
EVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSH
EGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNG
LTSIKWADNNSYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCAL
ILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVQQTTLKGVEAVM
YMGTLSYEQFKKGVQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEY
TGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTI
K
Ligand information
Ligand IDS88
InChIInChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1
InChIKeyXJTWGMHOQKGBDO-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4cccc(c4)F
CACTVS 3.385C[CH](N1CC[CH](CC1)C(=O)NCc2cccc(F)c2)c3cccc4ccccc34
CACTVS 3.385C[C@@H](N1CC[C@H](CC1)C(=O)NCc2cccc(F)c2)c3cccc4ccccc34
ACDLabs 12.01Fc1cccc(c1)CNC(=O)C4CCN(C(c3c2ccccc2ccc3)C)CC4
OpenEye OEToolkits 1.9.2C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4cccc(c4)F
FormulaC25 H27 F N2 O
NameN-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
ChEMBLCHEMBL3233815
DrugBank
ZINCZINC000098209392
PDB chain7tzj 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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PDB7tzj Insights Into Drug Repurposing, as Well as Specificity and Compound Properties of Piperidine-Based SARS-CoV-2 PLpro Inhibitors.
Resolution2.66 Å
Binding residue
(original residue number in PDB)		G163 D164 P248 Y264 Y268 Q269 Y273
Binding residue
(residue number reindexed from 1)		G163 D164 P234 Y250 Y254 Q255 Y259
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:7tzj, PDBe:7tzj, PDBj:7tzj
PDBsum7tzj
PubMed35494659
UniProtP0DTC1|R1A_SARS2 Replicase polyprotein 1a

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