Structure of PDB 6gvz Chain A Binding Site BS01

Receptor Information

>6gvz Chain A (length=305) Species: 1208060 (Norovirus Hu/GII.1/7EK/Hawaii/1971/USA)

GPGSKPFTLPILTIGELSNSRFPVPIDELYTSPNEGVIVQPQNGRSTLDG
ELLGTTQLVPSNICALRGRINAQVPDDHHQWNLQVTNTNGTPFDPTEDVP
APLGTPDFLANIYGVTSQRNPNNTCRAHDGVLATWSPKFTPKLGSVILGT
WEESDLDLNQPTRFTPVGLFNTDHFDQWALPSYSGRLTLNMNLAPSVSPL
FPGEQLLFFRSHIPLKGGTSDGAIDCLLPQEWIQHFYQESAPSPTDVALI
RYTNPDTGRVLFEAKLHRQGFITVANSGSRPIVVPPNGYFRFDSWVNQFY
SLAPM

Ligand information

• Ligand ID: CHO
• InChI: InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
• InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
• SMILES:
  CACTVS 3.370: C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
  OpenEye OEToolkits 1.7.6: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
  OpenEye OEToolkits 1.7.6: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
  ACDLabs 12.01: O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
  CACTVS 3.370: C[C@H](CCC(=O)NCC(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
• Formula: C26 H43 N O5
• Name: GLYCOCHENODEOXYCHOLIC ACID
• ChEMBL: CHEMBL1552
• DrugBank: DB02123
• ZINC: ZINC000003914812
• PDB chain: 6gvz Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gvz Structural Basis for Human Norovirus Capsid Binding to Bile Acids.
• Resolution: 1.54 Å
• Binding residue (original residue number in PDB): W355 S356 P357 F390
• Binding residue (residue number reindexed from 1): W135 S136 P137 F170
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.4uM
  PDBbind-CN: -logKd/Ki=6.40,Kd=0.4uM

External links

• PDB: RCSB:6gvz, PDBe:6gvz, PDBj:6gvz
• PDBsum: 6gvz
• PubMed: 30355683
• UniProt: J9XXB7