Structure of PDB 7c8t Chain A Binding Site BS01

Receptor Information
>7c8t Chain A (length=300) 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]
SGFRKMAFPSGKVEGCMVQVTCTTLNGLWLDDVVYCPRHVICMLNPNYED
LLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRI
QPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDC
VSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLA
WLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQ
TGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Ligand information
Ligand IDNOL
InChIInChI=1S/C32H50N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,21-22,24-27,37H,5,7-8,11-12,15-20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24+,25+,26+,27+/m1/s1
InChIKeyYIWYOEOSWRXENJ-FFXRMZKPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C
CACTVS 3.341C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCNC3=O
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C
CACTVS 3.341C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CO)CC3CCCCC3)C(OC(C)(C)C)C
FormulaC32 H50 N4 O7
NameN-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE
ChEMBL
DrugBank
ZINCZINC000016052090
PDB chain7c8t Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7c8t Complex Structures and Cellular Activities of the Potent SARS-CoV-2 3CLpro Inhibitors Guiding Drug Discovery Against COVID-19
Resolution2.05 Å
Binding residue
(original residue number in PDB)		F140 N142 G143 C145 H163 M165 E166 D187 Q189 T190 A191 Q192
Binding residue
(residue number reindexed from 1)		F134 N136 G137 C139 H157 M159 E160 D181 Q183 T184 A185 Q186
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7c8t, PDBe:7c8t, PDBj:7c8t
PDBsum7c8t
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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