Structure of PDB 3mj5 Chain B Binding Site BS02

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 B 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)		G164 D165 P249 Y265 Y269 Q270 Y274 T302
Binding residue
(residue number reindexed from 1)		G110 D111 P195 Y211 Y215 Q216 Y220 T248
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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