Structure of PDB 8rjz Chain A Binding Site BS01

Receptor Information
>8rjz 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 IDA1H1I
InChIInChI=1S/C29H29Cl2FN4O4/c1-34-29(38)25(14-20-6-3-2-4-7-20)36(28(37)18-40-27-10-8-22(30)16-24(27)31)12-5-13-39-26-11-9-23(32)15-21(26)17-35(34)19-33/h2-4,6-11,15-16,19,25,33H,5,12-14,17-18H2,1H3/t25-/m0/s1
InChIKeyNQCXTIOJRFEOCJ-VWLOTQADSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1N(Cc2cc(F)ccc2OCCCN([C@@H](Cc3ccccc3)C1=O)C(=O)COc4ccc(Cl)cc4Cl)C=N
CACTVS 3.385CN1N(Cc2cc(F)ccc2OCCCN([CH](Cc3ccccc3)C1=O)C(=O)COc4ccc(Cl)cc4Cl)C=N
OpenEye OEToolkits 2.0.7CN1C(=O)[C@@H](N(CCCOc2ccc(cc2CN1C=N)F)C(=O)COc3ccc(cc3Cl)Cl)Cc4ccccc4
OpenEye OEToolkits 2.0.7CN1C(=O)C(N(CCCOc2ccc(cc2CN1C=N)F)C(=O)COc3ccc(cc3Cl)Cl)Cc4ccccc4
FormulaC29 H29 Cl2 F N4 O4
Name(7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one
ChEMBL
DrugBank
ZINC
PDB chain8rjz 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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PDB8rjz Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 L141 N142 C145 H164 M165 E166 R188 T190
Binding residue
(residue number reindexed from 1)		H41 M49 F140 L141 N142 C145 H164 M165 E166 R188 T190
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.50: mRNA guanylyltransferase.
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.69: SARS coronavirus main proteinase.
External links
PDB RCSB:8rjz, PDBe:8rjz, PDBj:8rjz
PDBsum8rjz
PubMed38753594
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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