Structure of PDB 7h1g Chain A Binding Site BS01

Receptor Information
>7h1g Chain A (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]
NSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGAL
NKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKG
EDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYL
AVFDKNLYDKLVSSFLE
Ligand information
Ligand IDA1AOC
InChIInChI=1S/C23H26N6O2S/c1-14(2)21(16-7-6-15-5-4-8-32(30,31)20(15)9-16)28-23-18-10-19(17-11-26-29(3)12-17)27-22(18)24-13-25-23/h6-7,9-14,21H,4-5,8H2,1-3H3,(H2,24,25,27,28)/t21-/m0/s1
InChIKeyVEHUOEZZWMFMSY-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3)c4ccc5CCC[S](=O)(=O)c5c4
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)C
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3)c4ccc5CCC[S](=O)(=O)c5c4
ACDLabs 12.01Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)C
FormulaC23 H26 N6 O2 S
Name7-[(1S)-2-methyl-1-{[(6M)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
ChEMBL
DrugBank
ZINC
PDB chain7h1g 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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PDB7h1g Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
Resolution1.24 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)		D19 I20 A35 G45 V46 A49 L123 A126 I128 F129 F153
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:7h1g, PDBe:7h1g, PDBj:7h1g
PDBsum7h1g
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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