Structure of PDB 3sn8 Chain A Binding Site BS01

Receptor Information
>3sn8 Chain A (length=306) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDML
NPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTI
TLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQC
SGVTFQ
Ligand information
Ligand IDS89
InChIInChI=1S/C27H28N2O3/c30-20-24(18-22-12-6-2-7-13-22)28-27(32)25(19-23-14-8-3-9-15-23)29-26(31)17-16-21-10-4-1-5-11-21/h1-17,24-25,30H,18-20H2,(H,28,32)(H,29,31)/b17-16+/t24-,25-/m0/s1
InChIKeyGEVQDXBVGFGWFA-KQRRRSJSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC(CO)NC(=O)C(Cc2ccccc2)NC(=O)C=Cc3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)C[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3
CACTVS 3.370OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3
ACDLabs 12.01O=C(\\C=C\\c1ccccc1)NC(C(=O)NC(Cc2ccccc2)CO)Cc3ccccc3
CACTVS 3.370OC[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3
FormulaC27 H28 N2 O3
NameN-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
ChEMBL
DrugBank
ZINCZINC000095920842
PDB chain3sn8 Chain A Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3sn8 Peptide aldehyde inhibitors challenge the substrate specificity of the SARS-coronavirus main protease.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		M49 F140 L141 N142 G143 C145 M165 E166 R188
Binding residue
(residue number reindexed from 1)		M49 F140 L141 N142 G143 C145 M165 E166 R188
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.65,Ki=2.24uM
Enzymatic activity
Catalytic site (original residue number in PDB) H41 G143 C145
Catalytic site (residue number reindexed from 1) H41 G143 C145
Enzyme Commision number 2.7.7.50: mRNA guanylyltransferase.
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
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:3sn8, PDBe:3sn8, PDBj:3sn8
PDBsum3sn8
PubMed21854807
UniProtP0C6U8|R1A_SARS Replicase polyprotein 1a (Gene Name=1a)

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