Structure of PDB 7rn0 Chain A Binding Site BS01

Receptor Information
>7rn0 Chain A (length=302) 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
SG
Ligand information
Ligand ID5ZB
InChIInChI=1S/C27H26N4O2/c1-20(22-9-4-3-5-10-22)29-27(33)26(23-11-8-16-28-19-23)31(21(2)32)25-14-12-24(13-15-25)30-17-6-7-18-30/h3-20,26H,1-2H3,(H,29,33)/t20-,26+/m0/s1
InChIKeyJHNKYRWLHFZNLP-RXFWQSSRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](NC(=O)[C@H](N(C(C)=O)c1ccc(cc1)n2cccc2)c3cccnc3)c4ccccc4
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)n4cccc4)C(=O)C
OpenEye OEToolkits 2.0.7CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)n4cccc4)C(=O)C
ACDLabs 12.01CC(=O)N(c1ccc(cc1)n1cccc1)C(c1cccnc1)C(=O)NC(C)c1ccccc1
CACTVS 3.385C[CH](NC(=O)[CH](N(C(C)=O)c1ccc(cc1)n2cccc2)c3cccnc3)c4ccccc4
FormulaC27 H26 N4 O2
Name(2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-1-phenylethyl]-2-(pyridin-3-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain7rn0 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rn0 Discovery of Di- and Trihaloacetamides as Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		H41 C44 F140 N142 S144 C145 H163 H164 M165 E166
Binding residue
(residue number reindexed from 1)		H41 C44 F140 N142 S144 C145 H163 H164 M165 E166
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:7rn0, PDBe:7rn0, PDBj:7rn0
PDBsum7rn0
PubMed34860011
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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