Structure of PDB 7e35 Chain A Binding Site BS03

Receptor Information
>7e35 Chain A (length=315) 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
ILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLK
GVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQ
YELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPI
TDVFYKENSYTTTIK
Ligand information
Ligand IDGYX
InChIInChI=1S/C27H31N3O2/c1-19(25-12-6-9-22-8-3-4-11-26(22)25)30-15-13-23(14-16-30)27(32)28-18-21-7-5-10-24(17-21)29-20(2)31/h3-12,17,19,23H,13-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
InChIKeyYQRGVYYHRJBSOR-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4cccc(c4)NC(=O)C
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4cccc(c4)NC(=O)C
CACTVS 3.385C[CH](N1CCC(CC1)C(=O)NCc2cccc(NC(C)=O)c2)c3cccc4ccccc34
CACTVS 3.385C[C@@H](N1CCC(CC1)C(=O)NCc2cccc(NC(C)=O)c2)c3cccc4ccccc34
FormulaC27 H31 N3 O2
NameN-[(3-acetamidophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
ChEMBLCHEMBL3233809
DrugBank
ZINCZINC000169312118
PDB chain7e35 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7e35 Development of potent and selective inhibitors targeting the papain-like protease of SARS-CoV-2.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L163 D165 P248 P249 Y265 Y269 Q270 Y274
Binding residue
(residue number reindexed from 1)		L162 D164 P247 P248 Y264 Y268 Q269 Y273
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7e35, PDBe:7e35, PDBj:7e35
PDBsum7e35
PubMed33979649
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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