Structure of PDB 8q71 Chain A Binding Site BS01

Receptor Information
>8q71 Chain A (length=301) Species: 2901879 (Severe acute respiratory syndrome coronavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
S
Ligand information
Ligand IDKKO
InChIInChI=1S/C23H22Cl2N4O3S/c1-32-21-6-7-26-13-17(21)23(31)28-8-9-29(15-4-5-18(24)19(25)11-15)20(14-28)22(30)27-12-16-3-2-10-33-16/h2-7,10-11,13,20H,8-9,12,14H2,1H3,(H,27,30)/t20-/m0/s1
InChIKeyXAKMNISRDIXWHA-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccncc1C(=O)N2CCN([C@@H](C2)C(=O)NCc3cccs3)c4ccc(c(c4)Cl)Cl
OpenEye OEToolkits 2.0.7COc1ccncc1C(=O)N2CCN(C(C2)C(=O)NCc3cccs3)c4ccc(c(c4)Cl)Cl
CACTVS 3.385COc1ccncc1C(=O)N2CCN([CH](C2)C(=O)NCc3sccc3)c4ccc(Cl)c(Cl)c4
CACTVS 3.385COc1ccncc1C(=O)N2CCN([C@@H](C2)C(=O)NCc3sccc3)c4ccc(Cl)c(Cl)c4
FormulaC23 H22 Cl2 N4 O3 S
Name(2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8q71 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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PDB8q71 Design, Synthesis, and Biological Evaluation of Trisubstituted Piperazine Derivatives as Noncovalent Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors with Improved Antiviral Activity and Favorable Druggability.
Resolution2.322 Å
Binding residue
(original residue number in PDB)		H41 F140 L141 N142 G143 C145 H163 H164 M165 E166 H172 D187 R188
Binding residue
(residue number reindexed from 1)		H41 F140 L141 N142 G143 C145 H163 H164 M165 E166 H172 D187 R188
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8q71, PDBe:8q71, PDBj:8q71
PDBsum8q71
PubMed37992202
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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