Structure of PDB 7gzt Chain A Binding Site BS01

Receptor Information
>7gzt 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 IDA1AK1
InChIInChI=1S/C20H23N5O3/c1-11(2)17(12-4-5-15-16(8-12)28-7-6-27-15)25-19-13-9-14(20(26)21-3)24-18(13)22-10-23-19/h4-5,8-11,17H,6-7H2,1-3H3,(H,21,26)(H2,22,23,24,25)/t17-/m0/s1
InChIKeyUZPCBHYJXPREOY-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4OCCOc4c3)c2c1
ACDLabs 12.01CNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2c1)C(C)C
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)C(=O)NC
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)C(=O)NC
CACTVS 3.385CNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4OCCOc4c3)c2c1
FormulaC20 H23 N5 O3
Name4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7gzt Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7gzt Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
Resolution1.89 Å
Binding residue
(original residue number in PDB)		D22 I23 A38 V49 A52 L126 A129 F132 F156
Binding residue
(residue number reindexed from 1)		D18 I19 A34 V45 A48 L122 A125 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:7gzt, PDBe:7gzt, PDBj:7gzt
PDBsum7gzt
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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