Structure of PDB 6p4k Chain A Binding Site BS01
Receptor Information
>6p4k Chain A (length=514) Species:
223997
(Murine norovirus 1) [
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QDLVPAAVEQAVPIQPVAGAALAAPAAGQINQIDPWIFQNFVQCPLGEFS
ISPRNTPGEILFDLALGPGLNPYLAHLSAMYTGWVGNMEVQLVLAGNAFT
AGKVVVALVPPYFPKGSLTTAQITCFPHVMCDVRTLEPIQLPLLDVRRVL
WHATQDQEESMRLVCMLYTPLRTNSPGDESFVVSGRLLSKPAADFNFVYL
TPPIERTIYRMVDLPVIQPRLCTHARWPAPVYGLLVDPSLPSNPQWQNGR
VHVDGTLLGTTPISGSWVSCFAAEAAYEFQSGTGEVATFTLIEQDGSAYV
PGDRAAPLGYPDFSGQLEIEVQTETTKTGDKLKVTTFEMILGPTTNADQA
PYQGRVFASVTAAASLDLVDGRVRAVPRSIYGFQDTIPEYNDGLLVPLAP
PIGPFLPGEVLLRFRTYMRQIDTADAAAEAIDCALPQEFVSWFASNAFTV
QSEALLLRYRNTLTGQLLFECKLYNEGYIALSYSGSGPLTFPTDGIFEVV
SWVPRLYQLASVGS
Ligand information
Ligand ID
TCH
InChI
InChI=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
InChIKey
WBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.2
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
ACDLabs 12.01
O=S(=O)(O)CCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
CACTVS 3.370
C[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 3.370
C[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 1.7.2
C[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
Formula
C26 H45 N O7 S
Name
TAUROCHOLIC ACID
ChEMBL
CHEMBL224867
DrugBank
DB04348
ZINC
ZINC000008214684
PDB chain
6p4k Chain A Residue 601 [
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Receptor-Ligand Complex Structure
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PDB
6p4k
Bile Salts Alter the Mouse Norovirus Capsid Conformation: Possible Implications for Cell Attachment and Immune Evasion.
Resolution
3.1 Å
Binding residue
(original residue number in PDB)
G314 R390 R392
Binding residue
(residue number reindexed from 1)
G296 R372 R374
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Biological Process
GO:0019049
virus-mediated perturbation of host defense response
Cellular Component
GO:0044423
virion component
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:6p4k
,
PDBe:6p4k
,
PDBj:6p4k
PDBsum
6p4k
PubMed
31341042
UniProt
Q2V8W4
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