Structure of PDB 4ovz Chain B Binding Site BS02

Receptor Information
>4ovz Chain B (length=252) Species: 228330 (SARS coronavirus Urbani) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRSEAFEYYHTLDESFLGRYMSALNHTKKWKFPQVGGLTSIKWADNNCYL
SSVLLALQQLEVKFNAPALQEAYYRARAGDAANFCALILAYSNKTVGELG
DVRETMTHLLQHANLESAKRVLNVVCKHCGQKTTTLTGVEAVMYMGTLSY
DNLKTGVSIPCVCGRDATQYLVQQESSFVMMSAPPAEYKLQQGTFLCANE
YTGNYQCGHYTHITAKETLYRIDGAHLTKMSEYKGPVTDVFYKETSYTTT
IK
Ligand information
Ligand IDP85
InChIInChI=1S/C25H27FN2O/c1-18(23-8-4-6-20-5-2-3-7-24(20)23)28-15-13-21(14-16-28)25(29)27-17-19-9-11-22(26)12-10-19/h2-12,18,21H,13-17H2,1H3,(H,27,29)/t18-/m1/s1
InChIKeyVTAUBQMDNJOEAK-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc(cc4)F
CACTVS 3.385C[C@@H](N1CC[C@@H](CC1)C(=O)NCc2ccc(F)cc2)c3cccc4ccccc34
CACTVS 3.385C[CH](N1CC[CH](CC1)C(=O)NCc2ccc(F)cc2)c3cccc4ccccc34
OpenEye OEToolkits 1.9.2C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc(cc4)F
ACDLabs 12.01Fc1ccc(cc1)CNC(=O)C4CCN(C(c3c2ccccc2ccc3)C)CC4
FormulaC25 H27 F N2 O
NameN-[(4-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
ChEMBLCHEMBL3233814
DrugBank
ZINC
PDB chain4ovz Chain B Residue 902 [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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PDB4ovz X-ray Structural and Biological Evaluation of a Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-like Proteases.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G164 D165 P249 Y265 Y269 Q270 Y274 T302
Binding residue
(residue number reindexed from 1)		G100 D101 P185 Y201 Y205 Q206 Y210 T238
Annotation score1
Binding affinityMOAD: ic50=0.49uM
BindingDB: IC50=490nM
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:4ovz, PDBe:4ovz, PDBj:4ovz
PDBsum4ovz
PubMed24568342
UniProtP0C6U8|R1A_SARS Replicase polyprotein 1a (Gene Name=1a)

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