Structure of PDB 7h0w Chain A Binding Site BS01

Receptor Information

>7h0w Chain A (length=169) 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]

EVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAG
ALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVN
KGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNV
YLAVFDKNLYDKLVSSFLE

Ligand information

Ligand ID

A1ANP

InChI

InChI=1S/C18H21N5O2S/c1-11(2)15(23-17-13-7-8-19-16(13)20-10-21-17)14-6-5-12-4-3-9-26(24,25)18(12)22-14/h5-8,10-11,15H,3-4,9H2,1-2H3,(H2,19,20,21,23)/t15-/m1/s1

InChIKey

SFIVQLRPFXQAEA-OAHLLOKOSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](c1ccc2c(n1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3
CACTVS 3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4n3
ACDLabs 12.01	CC(C)C(Nc1ncnc2[NH]ccc21)c1ccc2CCCS(=O)(=O)c2n1
OpenEye OEToolkits 2.0.7	CC(C)C(c1ccc2c(n1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3
CACTVS 3.385	CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4n3

Formula

C18 H21 N5 O2 S

Name

7-{(1R)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-thiopyrano[2,3-b]pyridine-1,1(2H)-dione

ChEMBL

DrugBank

ZINC

PDB chain

7h0w 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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Structure summary

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PDB	7h0w Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
Resolution	1.158 Å
Binding residue (original residue number in PDB)	D22 I23 A38 G48 V49 L126 A129 I131 F132 F156
Binding residue (residue number reindexed from 1)	D21 I22 A37 G47 V48 L125 A128 I130 F131 F155
Annotation score	1

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:7h0w, PDBe:7h0w, PDBj:7h0w
PDBsum	7h0w
PubMed
UniProt	P0DTD1\|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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