Structure of PDB 7h0l Chain B Binding Site BS01

Receptor Information
>7h0l Chain B (length=167) 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]
VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGA
LNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNK
GEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVY
LAVFDKNLYDKLVSSFL
Ligand information
Ligand IDA1AMQ
InChIInChI=1S/C22H25N5O3S/c1-2-23-22(28)17-11-16-20(26-17)24-12-25-21(16)27-19(14-6-7-14)15-8-5-13-4-3-9-31(29,30)18(13)10-15/h5,8,10-12,14,19H,2-4,6-7,9H2,1H3,(H,23,28)(H2,24,25,26,27)/t19-/m0/s1
InChIKeyKIBMZTJZRSOFFA-IBGZPJMESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C1CC1
CACTVS 3.385CCNC(=O)c1[nH]c2ncnc(N[C@@H](C3CC3)c4ccc5CCC[S](=O)(=O)c5c4)c2c1
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)(=O)CCC4)C5CC5
CACTVS 3.385CCNC(=O)c1[nH]c2ncnc(N[CH](C3CC3)c4ccc5CCC[S](=O)(=O)c5c4)c2c1
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)S(=O)(=O)CCC4)C5CC5
FormulaC22 H25 N5 O3 S
Name4-{[(S)-cyclopropyl(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)methyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7h0l Chain B Residue 201 [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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PDB7h0l Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
Resolution1.59 Å
Binding residue
(original residue number in PDB)		D22 I23 A38 G48 V49 A52 L126 A129 I131 F132 F156
Binding residue
(residue number reindexed from 1)		D20 I21 A36 G46 V47 A50 L124 A127 I129 F130 F154
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:7h0l, PDBe:7h0l, PDBj:7h0l
PDBsum7h0l
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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