Structure of PDB 7k0e Chain B Binding Site BS01
Receptor Information
>7k0e Chain B (length=296) Species:
2697049
(Severe acute respiratory syndrome coronavirus 2) [
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KMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNY
EDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFV
RIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDY
DCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNV
LAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLS
AQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
Ligand information
Ligand ID
K36
InChI
InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15-,16-,17-,20?/m0/s1
InChIKey
BSPZFJDYQHDZNR-HTCLRFROSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C(O)S(=O)(=O)O)CC(C)C
CACTVS 3.370
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
CACTVS 3.370
CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
OpenEye OEToolkits 1.7.6
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.7.6
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2
Formula
C21 H31 N3 O8 S
Name
(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid;
GC376
ChEMBL
CHEMBL3559293
DrugBank
ZINC
PDB chain
7k0e Chain B Residue 402 [
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Receptor-Ligand Complex Structure
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PDB
7k0e
Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
F140 N142 C145 H163 H164 M165 E166 D187 Q189
Binding residue
(residue number reindexed from 1)
F136 N138 C141 H159 H160 M161 E162 D183 Q185
Annotation score
1
Binding affinity
BindingDB: IC50=190nM
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:7k0e
,
PDBe:7k0e
,
PDBj:7k0e
PDBsum
7k0e
PubMed
34210738
UniProt
P0DTD1
|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)
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