Structure of PDB 7gyz Chain A Binding Site BS01

Receptor Information
>7gyz Chain A (length=165) 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
VFDKNLYDKLVSSFL
Ligand information
Ligand IDA1AI6
InChIInChI=1S/C16H16N6O2/c1-22-5-6-24-13-4-2-3-12(14(13)22)20-16(23)19-11-7-10-8-18-21-15(10)17-9-11/h2-4,7-9H,5-6H2,1H3,(H,17,18,21)(H2,19,20,23)
InChIKeyWLZQKSBJGIMOOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCOc2cccc(NC(=O)Nc3cnc4[nH]ncc4c3)c12
OpenEye OEToolkits 2.0.7CN1CCOc2c1c(ccc2)NC(=O)Nc3cc4cn[nH]c4nc3
ACDLabs 12.01O=C(Nc1cc2cn[NH]c2nc1)Nc1cccc2OCCN(C)c21
FormulaC16 H16 N6 O2
NameN-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-yl)-N'-(1H-pyrazolo[3,4-b]pyridin-5-yl)urea
ChEMBL
DrugBank
ZINC
PDB chain7gyz 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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PDB7gyz Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
Resolution1.123 Å
Binding residue
(original residue number in PDB)		D22 V24 E25 K28 V49 A52 A56 F156
Binding residue
(residue number reindexed from 1)		D18 V20 E21 K24 V45 A48 A52 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:7gyz, PDBe:7gyz, PDBj:7gyz
PDBsum7gyz
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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