Structure of PDB 6gw2 Chain A Binding Site BS01

Receptor Information

>6gw2 Chain A (length=309) Species: 11983 (Norwalk virus)

PFTLPILTLGELTNSRFPLPIDVLYTNPNESAIVQCQNGRCTLDGELQGT
TQLLPTGICAFRGKVTQQVQDEHRGTHWNMTVTNLNGTPFDPTEDVPAPL
GTPDFSGQIYGVISQRNTNTGNLPANRAHEAVIATYSPKFTPKLGNIQFS
TWETQDVSSGQPTKFTPVGLASVDANSHFDQWTLPSYSGALTLNMNLAPS
VAPVFPGECLLFFRSFIPLKGGYGNPAIDCLMPQEWVQHLYQESAPSLSD
VALVRYVNPETGRTLFEAKLHRNGFLTVARNSAGPVVAPTNGYFRFDSWV
NQFYTLAPM

Ligand information

• Ligand ID: TUD
• InChI: InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
• InChIKey: BHTRKEVKTKCXOH-BJLOMENOSA-N
• SMILES:
  CACTVS 3.341: 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]3CC[C@]12C
  OpenEye OEToolkits 1.5.0: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
  OpenEye OEToolkits 1.5.0: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
  ACDLabs 10.04: O=S(=O)(O)CCNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
  CACTVS 3.341: 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]3CC[C]12C
• Formula: C26 H45 N O6 S
• Name: TAUROCHENODEOXYCHOLIC ACID;
  2-(((3ALPHA,5BETA,7ALPHA)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ETHANESULFONIC ACID;
  TAUROCHENODEOXYCHOLATE
• ChEMBL: CHEMBL185878
• DrugBank: DB08833
• ZINC: ZINC000005822376
• PDB chain: 6gw2 Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gw2 Structural Basis for Human Norovirus Capsid Binding to Bile Acids.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): H298 R299 Q333 V361 Y365 P367 S379 W381
• Binding residue (residue number reindexed from 1): H73 R74 Q108 V132 Y136 P138 S150 W152
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.0000123M

External links

• PDB: RCSB:6gw2, PDBe:6gw2, PDBj:6gw2
• PDBsum: 6gw2
• PubMed: 30355683
• UniProt: Q5F4T5