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Receptor Information

>5t6g Chain A (length=174) Species: 524364 (Norovirus Hu/1968/US) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HHAPPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIA
IHQAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLA
VRMGAIASMRIQGRLVHGQSGMLLTGANAKGMDLGTIPGDCGAPYVHKRG
NDWVVCGVHAAATKSGNTVVCAVQ

Ligand ID

N40

InChI

InChI=1S/C24H45N3O5S/c1-2-3-4-5-6-10-15-33(31,32)27-22(16-19-11-8-7-9-12-19)24(30)26-21(18-28)17-20-13-14-25-23(20)29/h19-22,27-28H,2-18H2,1H3,(H,25,29)(H,26,30)/t20-,21-,22-/m0/s1

InChIKey

RZTXHLLGLPTYGI-FKBYEOEOSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCCCCCCS(=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO
OpenEye OEToolkits 2.0.6	CCCCCCCCS(=O)(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO
CACTVS 3.385	CCCCCCCC[S](=O)(=O)N[CH](CC1CCCCC1)C(=O)N[CH](CO)C[CH]2CCNC2=O
CACTVS 3.385	CCCCCCCC[S](=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
ACDLabs 12.01	C(CCCCCCC)S(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O

Formula

C24 H45 N3 O5 S

Name

3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide;
3-cyclohexyl-N~2~-(octylsulfonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide (bound form)

PDB chain

5t6g Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5t6g Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.
Resolution	2.45 Å
Binding residue (original residue number in PDB)	H30 E54 I109 Q110 R112 V114 T134 C139 H157 A158 A159 A160
Binding residue (residue number reindexed from 1)	H32 E56 I111 Q112 R114 V116 T136 C141 H159 A160 A161 A162
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.96,IC50=1.1uM

Enzyme Commision number

2.7.7.48: RNA-directed RNA polymerase.
3.4.22.66: calicivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.

	Molecular Function
GO:0004197	cysteine-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:5t6g, PDBe:5t6g, PDBj:5t6g
PDBsum	5t6g
PubMed	27914364
UniProt	Q83883\|POLG_NVN68 Genome polyprotein (Gene Name=ORF1)

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Structure of PDB 5t6g Chain A Binding Site BS01