Structure of PDB 4ovz Chain B Binding Site BS01

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 A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		M209 G210 Y269
Binding residue
(residue number reindexed from 1)		M145 G146 Y205
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

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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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