Structure of PDB 7krx Chain A Binding Site BS01

Receptor Information
>7krx Chain A (length=308) 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]
IKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKT
FYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSI
KWADNNSYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAY
CNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEA
VMYMGTLSYEQFKKGVQIPCTCQATKYLVQQESPFVMMSAPPAQYELKHG
TFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYK
ENSYTTTI
Ligand information
Ligand IDY41
InChIInChI=1S/C20H20N2O/c1-13-16(10-6-12-19(13)21)20(23)22-14(2)17-11-5-8-15-7-3-4-9-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyPZEBTCMUWPLVEX-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](NC(=O)c1cccc(N)c1C)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7Cc1c(cccc1N)C(=O)N[C@H](C)c2cccc3c2cccc3
ACDLabs 12.01O=C(c1cccc(N)c1C)NC(C)c2cccc3c2cccc3
OpenEye OEToolkits 2.0.7Cc1c(cccc1N)C(=O)NC(C)c2cccc3c2cccc3
CACTVS 3.385C[CH](NC(=O)c1cccc(N)c1C)c2cccc3ccccc23
FormulaC20 H20 N2 O
Name3-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain7krx Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7krx The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder441
Resolution2.72 Å
Binding residue
(original residue number in PDB)		G163 D164 P248 Y264 Y268 Q269 T301
Binding residue
(residue number reindexed from 1)		G159 D160 P242 Y258 Y262 Q263 T295
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:7krx, PDBe:7krx, PDBj:7krx
PDBsum7krx
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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