Structure of PDB 8g62 Chain C Binding Site BS04

Receptor Information
>8g62 Chain C (length=313) 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]
VRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHE
GKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGL
TSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALI
LAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKG
VEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQY
ELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPIT
DVFYKENSYTTTI
Ligand information
Ligand IDYOO
InChIInChI=1S/C24H31N3O4S/c1-26-13-9-18(10-14-26)19-15-20(17-22(16-19)31-2)24(28)25-21-5-7-23(8-6-21)32(29,30)27-11-3-4-12-27/h5-8,15-18H,3-4,9-14H2,1-2H3,(H,25,28)
InChIKeyJTGUXSIYSIXMPK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(cc(c1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC3)C4CCN(C)CC4
ACDLabs 12.01O=S(=O)(c1ccc(NC(=O)c2cc(cc(OC)c2)C2CCN(C)CC2)cc1)N1CCCC1
OpenEye OEToolkits 2.0.7CN1CCC(CC1)c2cc(cc(c2)OC)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCC4
FormulaC24 H31 N3 O4 S
Name3-methoxy-5-(1-methylpiperidin-4-yl)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8g62 Chain C Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8g62 Papain-Like Protease of SARS CoV-2 in complex with remodilin NCGC 390004
Resolution2.17 Å
Binding residue
(original residue number in PDB)		G163 D164 M208 P248 Y264 N267 Y268 Y273
Binding residue
(residue number reindexed from 1)		G162 D163 M207 P247 Y263 N266 Y267 Y272
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.-
3.4.22.69: SARS coronavirus main proteinase.
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8g62, PDBe:8g62, PDBj:8g62
PDBsum8g62
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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