Structure of PDB 7h1a Chain A Binding Site BS01

Receptor Information
>7h1a Chain A (length=168) 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]
VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGA
LNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNK
GEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVY
LAVFDKNLYDKLVSSFLE
Ligand information
Ligand IDA1AL7
InChIInChI=1S/C25H29N7O3/c1-15(2)23(16-5-6-20-21(9-16)35-8-7-34-20)30-25-18-10-19(29-24(18)26-14-27-25)17-11-28-32(12-17)13-22(33)31(3)4/h5-6,9-12,14-15,23H,7-8,13H2,1-4H3,(H2,26,27,29,30)/t23-/m0/s1
InChIKeyAUYUXKUHCFEGAY-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)N(C)C
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(CC(=O)N(C)C)c3)c4ccc5OCCOc5c4
ACDLabs 12.01CN(C)C(=O)Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2c1)C(C)C
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)N(C)C
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(CC(=O)N(C)C)c3)c4ccc5OCCOc5c4
FormulaC25 H29 N7 O3
Name2-[(4P)-4-(4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N,N-dimethylacetamide
ChEMBL
DrugBank
ZINC
PDB chain7h1a 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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PDB7h1a 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 V49 A52 L126 A129 F132 F156
Binding residue
(residue number reindexed from 1)		D20 I21 V47 A50 L124 A127 F130 F154
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:7h1a, PDBe:7h1a, PDBj:7h1a
PDBsum7h1a
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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