Structure of PDB 8uuw Chain A Binding Site BS01

Receptor Information
>8uuw Chain A (length=296) 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]
FTTVDNINLHTQVSMTYGQQFGPTYLDGADVTKIKPHNSHEKTFYVLPND
DTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNC
YLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGE
LGDVRETMSYLFQHANLDSCKRVLNVVQQQTTLKGVEAVMYMGTLSYEQF
KKGVQIPCTCGATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNY
QCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTI
Ligand information
Ligand IDY2N
InChIInChI=1S/C27H31N5O2S/c1-18-6-7-24(34-9-8-31(3)4)13-25(18)27(33)30-19(2)20-10-21(23-14-29-32(5)16-23)12-22(11-20)26-15-28-17-35-26/h6-7,10-17,19H,8-9H2,1-5H3,(H,30,33)
InChIKeyHGOCITQKFLPHLS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C)c1cc(cc(c1)c1cncs1)c1cn(C)nc1
CACTVS 3.385C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cncs3)c4cnn(c4)C)OCCN(C)C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cncs3)c4cnn(c4)C)OCCN(C)C
CACTVS 3.385C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4
FormulaC27 H31 N5 O2 S
Name5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide
ChEMBL
DrugBank
ZINC
PDB chain8uuw Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8uuw Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model
Resolution3.2 Å
Binding residue
(original residue number in PDB)
L162 G163 D164 E167 P248 Y264 G266 N267 Y268 Q269 Y273
Binding residue
(residue number reindexed from 1)
L151 G152 D153 E156 P230 Y246 G248 N249 Y250 Q251 Y255
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:8uuw, PDBe:8uuw, PDBj:8uuw
PDBsum8uuw
PubMed38547259
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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