Structure of PDB 3mj5 Chain B Binding Site BS01

Receptor Information
>3mj5 Chain B (length=262) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TFFVLPSDDTLRSEAFEYYHTLDESFLGRYMSALNHTKKWKFPQVGGLTS
IKWADNNCYLSSVLLALQQLEVKFNAPALQEAYYRARAGDAANFCALILA
YSNKTVGELGDVRETMTHLLQHANLESAKRVLNVVCKHCGQKTTTLTGVE
AVMYMGTLSYDNLKTGVSIPCVCGRDATQYLVQQESSFVMMSAPPAEYKL
QQGTFLCANEYTGNYQCGHYTHITAKETLYRIDGAHLTKMSEYKGPVTDV
FYKETSYTTTIK
Ligand information
Ligand IDGRM
InChIInChI=1S/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/m1/s1
InChIKeyIVXBCFLWMPMSAP-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH](N1CC[CH](CC1)C(=O)NCc2ccc3OCOc3c2)c4cccc5ccccc45
OpenEye OEToolkits 1.7.0C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc5c(c4)OCO5
OpenEye OEToolkits 1.7.0CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc5c(c4)OCO5
CACTVS 3.370C[C@@H](N1CC[C@@H](CC1)C(=O)NCc2ccc3OCOc3c2)c4cccc5ccccc45
ACDLabs 12.01O=C(NCc1ccc2OCOc2c1)C5CCN(C(c4c3ccccc3ccc4)C)CC5
FormulaC26 H28 N2 O3
NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
ChEMBLCHEMBL1173044
DrugBank
ZINCZINC000053243440
PDB chain3mj5 Chain A Residue 801 [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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PDB3mj5 Severe acute respiratory syndrome coronavirus papain-like novel protease inhibitors: design, synthesis, protein-ligand X-ray structure and biological evaluation
Resolution2.63 Å
Binding residue
(original residue number in PDB)		M209 G210 Y269
Binding residue
(residue number reindexed from 1)		M155 G156 Y215
Annotation score1
Binding affinityBindingDB: IC50=320nM
Enzymatic activity
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:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:3mj5, PDBe:3mj5, PDBj:3mj5
PDBsum3mj5
PubMed20527968
UniProtP0C6U8|R1A_SARS Replicase polyprotein 1a (Gene Name=1a)

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