Structure of PDB 7gzu Chain A Binding Site BS01

Receptor Information
>7gzu Chain A (length=164) 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]
SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALN
KATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGE
DIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLA
VFDKNLYDKLVSSF
Ligand information
Ligand IDA1AK2
InChIInChI=1S/C19H22N4O2S/c1-12(2)17(23-19-15-7-8-20-18(15)21-11-22-19)14-6-5-13-4-3-9-26(24,25)16(13)10-14/h5-8,10-12,17H,3-4,9H2,1-2H3,(H2,20,21,22,23)/t17-/m0/s1
InChIKeyWLJITGAGZLIWOY-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3
ACDLabs 12.01CC(C)C(Nc1ncnc2[NH]ccc21)c1ccc2CCCS(=O)(=O)c2c1
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4c3
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4c3
FormulaC19 H22 N4 O2 S
Name7-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
ChEMBL
DrugBank
ZINC
PDB chain7gzu Chain A 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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PDB7gzu Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
Resolution1.19 Å
Binding residue
(original residue number in PDB)		D22 I23 A38 G48 A129 G130 I131 F132 F156
Binding residue
(residue number reindexed from 1)		D18 I19 A34 G44 A125 G126 I127 F128 F152
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:7gzu, PDBe:7gzu, PDBj:7gzu
PDBsum7gzu
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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