Structure of PDB 7gbu Chain A Binding Site BS01

Receptor Information
>7gbu 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 IDL2I
InChIInChI=1S/C16H19N3O/c1-17-11-9-15(13-6-3-2-4-7-13)16(20)19-14-8-5-10-18-12-14/h2-8,10,12,15,17H,9,11H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyAMGHFKIRDXLNJU-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCC[CH](C(=O)Nc1cccnc1)c2ccccc2
ACDLabs 12.01O=C(Nc1cccnc1)C(CCNC)c1ccccc1
OpenEye OEToolkits 2.0.7CNCC[C@@H](c1ccccc1)C(=O)Nc2cccnc2
OpenEye OEToolkits 2.0.7CNCCC(c1ccccc1)C(=O)Nc2cccnc2
CACTVS 3.385CNCC[C@H](C(=O)Nc1cccnc1)c2ccccc2
FormulaC16 H19 N3 O
Name(2S)-4-(methylamino)-2-phenyl-N-(pyridin-3-yl)butanamide
ChEMBL
DrugBank
ZINC
PDB chain7gbu Chain A Residue 1001 [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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PDB7gbu Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution1.559 Å
Binding residue
(original residue number in PDB)		H41 C44 M49 F140 L141 N142 C145 H163 H164 M165 E166 Q189
Binding residue
(residue number reindexed from 1)		H41 C44 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
View graph for
Biological Process
External links
PDB RCSB:7gbu, PDBe:7gbu, PDBj:7gbu
PDBsum7gbu
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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