Structure of PDB 5rh6 Chain A Binding Site BS01

Receptor Information
>5rh6 Chain A (length=304) 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]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVT
Ligand information
Ligand IDUHY
InChIInChI=1S/C27H32N4O2/c1-6-20-11-8-10-19(5)25(20)30-27(33)26(21-12-9-15-28-16-21)31(24(32)7-2)22-13-14-23(18(3)4)29-17-22/h8-18,26H,6-7H2,1-5H3,(H,30,33)/t26-/m1/s1
InChIKeyHPKVUDPRFZVZGF-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1cccc(c1NC(=O)[C@@H](c2cccnc2)N(c3ccc(nc3)C(C)C)C(=O)CC)C
OpenEye OEToolkits 2.0.7CCc1cccc(c1NC(=O)C(c2cccnc2)N(c3ccc(nc3)C(C)C)C(=O)CC)C
CACTVS 3.385CCC(=O)N([C@@H](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3ccc(nc3)C(C)C
CACTVS 3.385CCC(=O)N([CH](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3ccc(nc3)C(C)C
ACDLabs 12.01N(c1c(cccc1C)CC)C(=O)C(N(c2cnc(C(C)C)cc2)C(CC)=O)c3cnccc3
FormulaC27 H32 N4 O2
NameN-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain5rh6 Chain A Residue 405 [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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PDB5rh6 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 L141 N142 C145 H163 H164 M165 E166 Q189
Binding residue
(residue number reindexed from 1)		H41 M49 F140 L141 N142 C145 H163 H164 M165 E166 Q189
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:0008233 peptidase activity
Biological Process
GO:0019082 viral protein processing

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5rh6, PDBe:5rh6, PDBj:5rh6
PDBsum5rh6
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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