Structure of PDB 8uuu Chain A Binding Site BS01

Receptor Information
>8uuu Chain A (length=305) 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]
VFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFY
VLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKW
ADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCN
KTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVM
YMGTLSYEQFKKGVQIPCTQATKYLVQQESPFVMMSAPPAQYELKHGTFT
CASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENS
YTTTI
Ligand information
Ligand IDXYR
InChIInChI=1S/C28H32F2N6O2/c1-18-6-7-25(38-9-8-34(3)4)13-26(18)27(37)33-19(2)20-10-21(23-14-31-35(5)16-23)12-22(11-20)24-15-32-36(17-24)28(29)30/h6-7,10-17,19,28H,8-9H2,1-5H3,(H,33,37)
InChIKeyRPSOBHALDUJHHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(c4)C)OCCN(C)C
ACDLabs 12.01FC(F)n1cc(cn1)c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C
CACTVS 3.385C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(C)c4
CACTVS 3.385C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(C)c4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(c4)C)OCCN(C)C
FormulaC28 H32 F2 N6 O2
NameN-{(1R)-1-[(3P,5M)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
ChEMBL
DrugBank
ZINC
PDB chain8uuu Chain A Residue 401 [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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PDB8uuu Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model
Resolution3.01 Å
Binding residue
(original residue number in PDB)		L162 G163 D164 E167 M208 P248 Y264 Y268 Q269
Binding residue
(residue number reindexed from 1)		L156 G157 D158 E161 M202 P239 Y255 Y259 Q260
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
View graph for
Biological Process
External links
PDB RCSB:8uuu, PDBe:8uuu, PDBj:8uuu
PDBsum8uuu
PubMed38547259
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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