Structure of PDB 7jit Chain A Binding Site BS01

Receptor Information
>7jit Chain A (length=314) 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
TSIKWADNNSYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALI
LAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKG
VEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQY
ELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPIT
DVFYKENSYTTTIK
Ligand information
Ligand IDY95
InChIInChI=1S/C22H22N4O3/c1-13-10-11-16(25-22(29)26-21(23)28)12-19(13)20(27)24-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,1-2H3,(H,24,27)(H4,23,25,26,28,29)/t14-/m1/s1
InChIKeySIBDGNTYRQIIGV-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)NC(=O)NC(=O)N
CACTVS 3.385C[CH](NC(=O)c1cc(NC(=O)NC(N)=O)ccc1C)c2cccc3ccccc23
CACTVS 3.385C[C@@H](NC(=O)c1cc(NC(=O)NC(N)=O)ccc1C)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)NC(=O)NC(=O)N
ACDLabs 12.01O=C(NC(Nc1ccc(c(c1)C(NC(C)c2cccc3c2cccc3)=O)C)=O)N
FormulaC22 H22 N4 O3
Name5-[(carbamoylcarbamoyl)amino]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
ChEMBLCHEMBL5197139
DrugBank
ZINC
PDB chain7jit Chain A Residue 501 [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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PDB7jit Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G163 D164 E167 P248 Y264 Y268 Q269 T301
Binding residue
(residue number reindexed from 1)		G162 D163 E166 P247 Y263 Y267 Q268 T300
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:7jit, PDBe:7jit, PDBj:7jit
PDBsum7jit
PubMed33531496
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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