Structure of PDB 7b3e Chain B Binding Site BS01
Receptor Information
>7b3e Chain B (length=301) 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
]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
S
Ligand information
Ligand ID
MYC
InChI
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
InChIKey
IKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C1c3c(OC(=C1O)c2cc(O)c(O)c(O)c2)cc(O)cc3O
OpenEye OEToolkits 1.5.0
c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O
CACTVS 3.341
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O
Formula
C15 H10 O8
Name
3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE;
2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOPYRAN-4-ONE;
3,3',4',5,5',7-HEXAHYDROXYFLAVONE;
MYRICETIN;
CANNABISCETIN
ChEMBL
CHEMBL164
DrugBank
DB02375
ZINC
ZINC000003874317
PDB chain
7b3e Chain B Residue 606 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
7b3e
Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen.
Resolution
1.77 Å
Binding residue
(original residue number in PDB)
H41 G143 C145 M165 D187 R188
Binding residue
(residue number reindexed from 1)
H41 G143 C145 M165 D187 R188
Annotation score
1
Binding affinity
BindingDB: IC50=220nM
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.-
Gene Ontology
Molecular Function
GO:0008233
peptidase activity
Biological Process
GO:0019082
viral protein processing
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:7b3e
,
PDBe:7b3e
,
PDBj:7b3e
PDBsum
7b3e
PubMed
35287429
UniProt
P0DTD1
|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)
[
Back to BioLiP
]