Structure of PDB 7cb7 Chain B Binding Site BS01
Receptor Information
>7cb7 Chain B (length=305) Species:
2697049
(Severe acute respiratory syndrome coronavirus 2) [
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVTF
Ligand information
Ligand ID
B1S
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-OGNFBWPZSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.6
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2
CACTVS 3.385
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 3.385
CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
ACDLabs 12.01
C(c1ccccc1)OC(=O)NC(C(=O)NC(C(S(=O)(=O)O)O)CC2CCNC2=O)CC(C)C
OpenEye OEToolkits 2.0.6
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2
Formula
C21 H31 N3 O8 S
Name
(1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
ChEMBL
DrugBank
ZINC
ZINC000095595103
PDB chain
7cb7 Chain B Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
7cb7
Structural basis of SARS-CoV-2 main protease inhibition by a broad-spectrum anti-coronaviral drug.
Resolution
1.69 Å
Binding residue
(original residue number in PDB)
H41 M49 N142 C145 H163 H164 M165 E166 Q189
Binding residue
(residue number reindexed from 1)
H41 M49 N142 C145 H163 H164 M165 E166 Q189
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.-
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:7cb7
,
PDBe:7cb7
,
PDBj:7cb7
PDBsum
7cb7
PubMed
32905393
UniProt
P0DTD1
|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)
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