BioLiP

Receptor Information

>5dgj Chain A (length=168) 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
VRMGAIASMRIQGRLVHGQSGMLLTGANAKGMDLGDCGAPYVHKRGNDWV
VCGVHAAATNTVVCAVQA

Ligand ID

V64

InChI

InChI=1S/C29H48N6O7/c1-29(2,3)42-28(40)33-21-13-15-25-35-34-24(41-25)11-7-8-16-30-23(37)14-12-20(18-36)31-27(39)22(32-26(21)38)17-19-9-5-4-6-10-19/h19-22,36H,4-18H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)/t20-,21-,22-/m0/s1

InChIKey

GGHACTZVDKMERX-FKBYEOEOSA-N

SMILES

Software	SMILES
CACTVS 3.385	CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn2
ACDLabs 12.01	O=C(OC(C)(C)C)NC1C(=O)NC(C(NC(CCC(NCCCCc2nnc(CC1)o2)=O)CO)=O)CC3CCCCC3
OpenEye OEToolkits 1.9.2	CC(C)(C)OC(=O)NC1CCc2nnc(o2)CCCCNC(=O)CCC(NC(=O)C(NC1=O)CC3CCCCC3)CO
OpenEye OEToolkits 1.9.2	CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC1=O)CC3CCCCC3)CO
CACTVS 3.385	CC(C)(C)OC(=O)N[CH]1CCc2oc(CCCCNC(=O)CC[CH](CO)NC(=O)[CH](CC3CCCCC3)NC1=O)nn2

Formula

C29 H48 N6 O7

Name

tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate

PDB chain

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

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	5dgj Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease.
Resolution	1.0 Å
Binding residue (original residue number in PDB)	H30 E54 I109 Q110 C139 A158 A159 A160
Binding residue (residue number reindexed from 1)	H32 E56 I111 Q112 C137 A156 A157 A158
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=4.73,IC50=18.5uM

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:5dgj, PDBe:5dgj, PDBj:5dgj
PDBsum	5dgj
PubMed	26823007
UniProt	Q83883\|POLG_NVN68 Genome polyprotein (Gene Name=ORF1)

[Back to BioLiP]

Structure of PDB 5dgj Chain A Binding Site BS01