Structure of PDB 7cbt Chain A Binding Site BS01
Receptor Information
>7cbt Chain A (length=298) Species:
2697049
(Severe acute respiratory syndrome coronavirus 2) [
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RKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPN
YEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKF
VRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNID
YDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVN
VLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPL
SAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
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
7cbt Chain A Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
7cbt
The preclinical inhibitor GS441524 in combination with GC376 efficaciously inhibited the proliferation of SARS-CoV-2 in the mouse respiratory tract.
Resolution
2.346 Å
Binding residue
(original residue number in PDB)
H41 F140 N142 C145 H163 H164 M165 E166 R188 Q189
Binding residue
(residue number reindexed from 1)
H38 F137 N139 C142 H160 H161 M162 E163 R185 Q186
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:7cbt
,
PDBe:7cbt
,
PDBj:7cbt
PDBsum
7cbt
PubMed
33691601
UniProt
P0DTD1
|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)
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