Structure of PDB 4ow0 Chain B Binding Site BS02

Receptor Information
>4ow0 Chain B (length=260) Species: 228330 (SARS coronavirus Urbani) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVLPSDDTLRSEAFEYYHTLDESFLGRYMSALNHTKKWKFPQVGGLTSIK
WADNNCYLSSVLLALQQLEVKFNAPALQEAYYRARAGDAANFCALILAYS
NKTVGELGDVRETMTHLLQHANLESAKRVLNVVCKHCGQKTTTLTGVEAV
MYMGTLSYDNLKTGVSIPCVCGRDATQYLVQQESSFVMMSAPPAEYKLQQ
GTFLCANEYTGNYQCGHYTHITAKETLYRIDGAHLTKMSEYKGPVTDVFY
KETSYTTTIK
Ligand information
Ligand IDS88
InChIInChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1
InChIKeyXJTWGMHOQKGBDO-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4cccc(c4)F
CACTVS 3.385C[CH](N1CC[CH](CC1)C(=O)NCc2cccc(F)c2)c3cccc4ccccc34
CACTVS 3.385C[C@@H](N1CC[C@H](CC1)C(=O)NCc2cccc(F)c2)c3cccc4ccccc34
ACDLabs 12.01Fc1cccc(c1)CNC(=O)C4CCN(C(c3c2ccccc2ccc3)C)CC4
OpenEye OEToolkits 1.9.2C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4cccc(c4)F
FormulaC25 H27 F N2 O
NameN-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
ChEMBLCHEMBL3233815
DrugBank
ZINCZINC000098209392
PDB chain4ow0 Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ow0 X-ray Structural and Biological Evaluation of a Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-like Proteases.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G164 D165 P249 Y265 Y269 Y274
Binding residue
(residue number reindexed from 1)		G108 D109 P193 Y209 Y213 Y218
Annotation score1
Binding affinityMOAD: ic50=0.15uM
BindingDB: IC50=150nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4ow0, PDBe:4ow0, PDBj:4ow0
PDBsum4ow0
PubMed24568342
UniProtP0C6U8|R1A_SARS Replicase polyprotein 1a (Gene Name=1a)

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