Structure of PDB 6bid Chain A Binding Site BS01

Receptor Information
>6bid Chain A (length=173) Species: 524364 (Norovirus Hu/1968/US) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HAPPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIAI
HQAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAV
RMGAIASMRIQGRLVHGQSGMLLTGANAKGDLGTIPGDCGAPYVHKRGND
WVVCGVHAAATKSGNTVVCAVQA
Ligand information
Ligand IDDW4
InChIInChI=1S/C29H41N7O6/c37-18-22-11-12-26(38)30-13-14-36-17-23(34-35-36)16-25(33-29(41)42-19-21-9-5-2-6-10-21)28(40)32-24(27(39)31-22)15-20-7-3-1-4-8-20/h2,5-6,9-10,17,20,22,24-25,37H,1,3-4,7-8,11-16,18-19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)/t22-,24-,25-/m0/s1
InChIKeyQPOBCHAUHXOWOC-HVCNVCAESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCNC(=O)CCC(NC(=O)C(NC2=O)CC4CCCCC4)CO
OpenEye OEToolkits 2.0.6c1ccc(cc1)COC(=O)N[C@H]2Cc3cn(nn3)CCNC(=O)CC[C@H](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO
CACTVS 3.385OC[C@@H]1CCC(=O)NCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2
ACDLabs 12.01C(OCc1ccccc1)(=O)NC2C(=O)NC(C(NC(CCC(NCCn3cc(C2)nn3)=O)CO)=O)CC4CCCCC4
CACTVS 3.385OC[CH]1CCC(=O)NCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn2
FormulaC29 H41 N7 O6
Namebenzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain6bid Chain A Residue 201 [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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PDB6bid Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.
Resolution1.15 Å
Binding residue
(original residue number in PDB)		H30 E54 Q110 G133 T134 I135 P136 C139 A158 A159 A160 T161
Binding residue
(residue number reindexed from 1)		H31 E55 Q111 G133 T134 I135 P136 C139 A158 A159 A160 T161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.54,IC50=2.9uM
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:6bid, PDBe:6bid, PDBj:6bid
PDBsum6bid
PubMed30883881
UniProtQ83883|POLG_NVN68 Genome polyprotein (Gene Name=ORF1)

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