Structure of PDB 7giy Chain A Binding Site BS01

Receptor Information
>7giy Chain A (length=301) 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
S
Ligand information
Ligand IDOI4
InChIInChI=1S/C16H15ClN2O2/c1-10-4-6-18-9-14(10)19-16(20)12-5-7-21-15-3-2-11(17)8-13(12)15/h2-4,6,8-9,12H,5,7H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyKJMNRTLNVIILOB-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)[C@@H]2CCOc3c2cc(cc3)Cl
ACDLabs 12.01Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C2CCOc3c2cc(cc3)Cl
CACTVS 3.385Cc1ccncc1NC(=O)[CH]2CCOc3ccc(Cl)cc23
CACTVS 3.385Cc1ccncc1NC(=O)[C@@H]2CCOc3ccc(Cl)cc23
FormulaC16 H15 Cl N2 O2
Name(4R)-6-chloro-N-(4-methylpyridin-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7giy Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7giy Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution2.04 Å
Binding residue
(original residue number in PDB)		F140 L141 N142 C145 H163 H164 M165 E166 D187 R188 Q189
Binding residue
(residue number reindexed from 1)		F140 L141 N142 C145 H163 H164 M165 E166 D187 R188 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

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Molecular Function
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Biological Process
External links
PDB RCSB:7giy, PDBe:7giy, PDBj:7giy
PDBsum7giy
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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