Structure of PDB 8g62 Chain B Binding Site BS04

Receptor Information
>8g62 Chain B (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 401 [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)		F31 G32 P33
Binding residue
(residue number reindexed from 1)		F30 G31 P32
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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