Structure of PDB 5rv1 Chain A Binding Site BS01
Receptor Information
>5rv1 Chain A (length=167) Species:
2697049
(Severe acute respiratory syndrome coronavirus 2) [
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VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGA
LNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNK
GEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVY
LAVFDKNLYDKLVSSFL
Ligand information
Ligand ID
TFA
InChI
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
InChIKey
DTQVDTLACAAQTR-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 12.01
FC(F)(F)C(=O)O
CACTVS 3.370
OC(=O)C(F)(F)F
OpenEye OEToolkits 1.7.0
C(=O)(C(F)(F)F)O
Formula
C2 H F3 O2
Name
trifluoroacetic acid
ChEMBL
CHEMBL506259
DrugBank
ZINC
ZINC000003860798
PDB chain
5rv1 Chain A Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
5rv1
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution
1.0 Å
Binding residue
(original residue number in PDB)
G130 V155 F156 D157 L160
Binding residue
(residue number reindexed from 1)
G128 V153 F154 D155 L158
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:5rv1
,
PDBe:5rv1
,
PDBj:5rv1
PDBsum
5rv1
PubMed
33853786
UniProt
P0DTD1
|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)
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