Structure of PDB 6p4k Chain B Binding Site BS01

Receptor Information
>6p4k Chain B (length=513) Species: 223997 (Murine norovirus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGQDLVPAAVEQAVPIQPVAGAALAAPAAGQINQIDPWIFQNFVQCPLGE
FSISPRNTPGEILFDLALGPGLNPYLAHLSAMYTGWVGNMEVQLVLAGNA
FTAGKVVVALVPPYFPKGSLTTAQITCFPHVMCDVRTLEPIQLPLLDVRR
VLWHATQDQEESMRLVCMLYTPLRTNSPGDESFVVSGRLLSKPAADFNFV
YLTPPIERTIYRMVDLPVIQPRLCTHARWPAPVYGLLVDPSLPSNPQWQN
GRVHVDGTLLGTTPISGSWVSCFAAEAAYEFQSGTGEVATFTLIEQDGSA
YVPGDRAAPLGYPDFSGQLEIEVQTETTKTGDKLKVTTFEMILGPTTNAD
QAPYQGRVFASVTAAASLDLVDGRVRAVPRSIYGFQDTIPEYNDGLLVPL
APPIGPFLPGEVLLRFRTYMRQIDTADAAAEAIDCALPQEFVSWFASNAF
TVQSEALLLRYRNTLTGQLLFECKLYNEGYIALSYSGSGPLTFPTDGIFE
VVSWVPRLYQLAS
Ligand information
Ligand IDTCH
InChIInChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKeyWBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
ACDLabs 12.01O=S(=O)(O)CCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
CACTVS 3.370C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
CACTVS 3.370C[CH](CCC(=O)NCC[S](O)(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
OpenEye OEToolkits 1.7.2C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
FormulaC26 H45 N O7 S
NameTAUROCHOLIC ACID
ChEMBLCHEMBL224867
DrugBankDB04348
ZINCZINC000008214684
PDB chain6p4k Chain B Residue 601 [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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PDB6p4k Bile Salts Alter the Mouse Norovirus Capsid Conformation: Possible Implications for Cell Attachment and Immune Evasion.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		D313 G314 Q340 R390 R392
Binding residue
(residue number reindexed from 1)		D297 G298 Q324 R374 R376
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0019049 virus-mediated perturbation of host defense response
Cellular Component
GO:0044423 virion component

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Biological Process
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Cellular Component
External links
PDB RCSB:6p4k, PDBe:6p4k, PDBj:6p4k
PDBsum6p4k
PubMed31341042
UniProtQ2V8W4

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