Structure of PDB 7h1f Chain A Binding Site BS01

Receptor Information
>7h1f Chain A (length=166) 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
AVFDKNLYDKLVSSFL
Ligand information
Ligand IDA1AK0
InChIInChI=1S/C17H16N8O2/c1-27-11-4-2-10(3-5-11)13(8-14-22-24-25-23-14)21-17(26)15-12-6-7-18-16(12)20-9-19-15/h2-7,9,13H,8H2,1H3,(H,21,26)(H,18,19,20)(H,22,23,24,25)/t13-/m1/s1
InChIKeyDMABAHOUGOIDPW-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C(Cc2[nH]nnn2)NC(=O)c3c4cc[nH]c4ncn3
CACTVS 3.385COc1ccc(cc1)[CH](Cc2[nH]nnn2)NC(=O)c3ncnc4[nH]ccc34
ACDLabs 12.01COc1ccc(cc1)C(NC(=O)c1ncnc2[NH]ccc21)Cc1nnn[NH]1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3c4cc[nH]c4ncn3
FormulaC17 H16 N8 O2
NameN-[(1R)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7h1f 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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PDB7h1f Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
Resolution1.15 Å
Binding residue
(original residue number in PDB)		D22 I23 A38 V49 L126 A129 G130 F132 F156 D157 L160
Binding residue
(residue number reindexed from 1)		D19 I20 A35 V46 L123 A126 G127 F129 F153 D154 L157
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:7h1f, PDBe:7h1f, PDBj:7h1f
PDBsum7h1f
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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