Structure of PDB 7fr0 Chain A Binding Site BS02

Receptor Information
>7fr0 Chain A (length=167) 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
LAVFDKNLYDKLVSSFL
Ligand information
Ligand IDWW0
InChIInChI=1S/C12H16N4O2/c1-3-7(4-2)14-11(17)8-5-6-13-10-9(8)15-12(18)16-10/h5-7H,3-4H2,1-2H3,(H,14,17)(H2,13,15,16,18)
InChIKeyYCKAXCQPMUENML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CC)NC(=O)c1ccnc2c1nc([nH]2)O
CACTVS 3.385CCC(CC)NC(=O)c1ccnc2[nH]c(O)nc12
ACDLabs 12.01CCC(CC)NC(=O)c1ccnc2[NH]c(O)nc12
FormulaC12 H16 N4 O2
Name2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7fr0 Chain A Residue 202 [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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PDB7fr0 Ligand screen against SARS-CoV-2 NSP3 macrodomain
Resolution1.15 Å
Binding residue
(original residue number in PDB)		I23 V49 A129 G130 F156
Binding residue
(residue number reindexed from 1)		I21 V47 A127 G128 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:7fr0, PDBe:7fr0, PDBj:7fr0
PDBsum7fr0
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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