Structure of PDB 5t6d Chain B Binding Site BS01

Receptor Information
>5t6d Chain B (length=161) Species: 524364 (Norovirus Hu/1968/US) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIAIHQAG
EFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAVRMGA
IASMRIQGRLVHGQSGMLLTLGTIPGDCGAPYVHKRGNDWVVCGVHAAAT
KSGNTVVCAVQ
Ligand information
Ligand IDN38
InChIInChI=1S/C26H41N3O7S/c1-35-22-8-10-23(11-9-22)36-14-5-15-37(33,34)29-24(16-19-6-3-2-4-7-19)26(32)28-21(18-30)17-20-12-13-27-25(20)31/h8-11,19-21,24,29-30H,2-7,12-18H2,1H3,(H,27,31)(H,28,32)/t20-,21-,24-/m0/s1
InChIKeyJSFDYEDTWWEPLF-HFMPRLQTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)OCCCS(=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO
CACTVS 3.385COc1ccc(OCCC[S](=O)(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCNC3=O)cc1
CACTVS 3.385COc1ccc(OCCC[S](=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)cc1
ACDLabs 12.01COc3ccc(OCCCS(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O)cc3
OpenEye OEToolkits 2.0.6COc1ccc(cc1)OCCCS(=O)(=O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O)CO
FormulaC26 H41 N3 O7 S
Name3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide;
3-cyclohexyl-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alan inamide (bound form)
ChEMBL
DrugBank
ZINCZINC000584905779
PDB chain5t6d Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5t6d Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H30 E54 I109 Q110 R112 T134 C139 H157 A158 A159 A160 T161
Binding residue
(residue number reindexed from 1)		H27 E51 I106 Q107 R109 T123 C128 H146 A147 A148 A149 T150
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.22.66: calicivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:5t6d, PDBe:5t6d, PDBj:5t6d
PDBsum5t6d
PubMed27914364
UniProtQ83883|POLG_NVN68 Genome polyprotein (Gene Name=ORF1)

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