Structure of PDB 8tv7 Chain A Binding Site BS01

Receptor Information
>8tv7 Chain A (length=170) 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]
SMEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGV
AGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPN
VNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRT
NVYLAVFDKNLYDKLVSSFL
Ligand information
Ligand IDVI1
InChIInChI=1S/C20H27NO5S/c1-26-20(25)16-14-10-4-2-3-5-11-15(14)27-18(16)21-17(22)12-8-6-7-9-13(12)19(23)24/h12-13H,2-11H2,1H3,(H,21,22)(H,23,24)/t12-,13-/m1/s1
InChIKeyFLTXXOCJBMXERF-CHWSQXEVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1c2CCCCCCc2sc1NC(=O)[C@@H]3CCCC[C@H]3C(O)=O
ACDLabs 12.01O=C(O)C1CCCCC1C(=O)Nc1sc2CCCCCCc2c1C(=O)OC
CACTVS 3.385COC(=O)c1c2CCCCCCc2sc1NC(=O)[CH]3CCCC[CH]3C(O)=O
OpenEye OEToolkits 2.0.7COC(=O)c1c2c(sc1NC(=O)C3CCCCC3C(=O)O)CCCCCC2
OpenEye OEToolkits 2.0.7COC(=O)c1c2c(sc1NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)CCCCCC2
FormulaC20 H27 N O5 S
Name(1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8tv7 Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tv7 Discovery of 2-Amide-3-methylester Thiophenes that Target SARS-CoV-2 Mac1 and Repress Coronavirus Replication, Validating Mac1 as an Antiviral Target.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D23 I24 G49 V50 A130 G131 A155 V156 F157
Binding residue
(residue number reindexed from 1)		D23 I24 G49 V50 A130 G131 A155 V156 F157
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.-
External links
PDB RCSB:8tv7, PDBe:8tv7, PDBj:8tv7
PDBsum8tv7
PubMed38592023
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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