Structure of PDB 7sdr Chain C Binding Site BS01

Receptor Information
>7sdr Chain C (length=311) 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]
TIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGK
TFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTS
IKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILA
YCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVE
AVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYEL
KHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDV
FYKENSYTTTI
Ligand information
Ligand IDJW9
InChIInChI=1S/C20H21NO/c1-15(21(2)14-16-10-12-18(22)13-11-16)19-9-5-7-17-6-3-4-8-20(17)19/h3-13,15,22H,14H2,1-2H3/t15-/m1/s1
InChIKeyQFTKMDZKABQMHI-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)N(C)Cc3ccc(cc3)O
CACTVS 3.385C[CH](N(C)Cc1ccc(O)cc1)c2cccc3ccccc23
ACDLabs 12.01Oc1ccc(CN(C)C(C)c2cccc3ccccc32)cc1
CACTVS 3.385C[C@@H](N(C)Cc1ccc(O)cc1)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)N(C)Cc3ccc(cc3)O
FormulaC20 H21 N O
Name4-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol
ChEMBLCHEMBL5173886
DrugBank
ZINC
PDB chain7sdr Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7sdr Papain-Like Protease of SARS CoV-2 in Complex with Jun9-72-2 Inhibitor
Resolution2.72 Å
Binding residue
(original residue number in PDB)		D164 P248 Y264 Y268 Y273
Binding residue
(residue number reindexed from 1)		D161 P245 Y261 Y265 Y270
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
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Biological Process
External links
PDB RCSB:7sdr, PDBe:7sdr, PDBj:7sdr
PDBsum7sdr
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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