Structure of PDB 8u1w Chain A Binding Site BS01

Receptor Information

>8u1w Chain A (length=162) Species: 1241973 (Norovirus Hu/GII.4/Sydney/NSW0514/2012/AU)

APPSIWSRIVNFGSGWGFWVSPSLFITSTHVIPQSAKEFFGVPIKQIQIH
KSGEFCRLRFPKPIRTDVTGMILEEGAPEGTVATLLIKRPTGELMPLAAR
MGTHATMKIQGRTVGGQMGMLLLGTTPGDCGCPYIYKRGNDYVVIGVHTA
AARNTVICATQG

Ligand information

• Ligand ID: FHR
• InChI: InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
• InChIKey: HPKJGHVHQWJOOT-ZJOUEHCJSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)cc([nH]2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O
  CACTVS 3.385: O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)cc([nH]2)C(=O)NC(CC3CCCCC3)C(=O)NC(CC4CCNC4=O)C=O
  CACTVS 3.385: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3
• Formula: C25 H32 N4 O4
• Name: ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide
• ChEMBL: CHEMBL4796938
• PDB chain: 8u1w Chain A Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8u1w Crystal Structure of Inhibitor-Bound GII.4 Sydney 2012 Norovirus 3C-Like Protease.
• Resolution: 1.84 Å
• Binding residue (original residue number in PDB): H30 E54 Q110 R112 T134 P136 C139 H157 T158 A159 A160
• Binding residue (residue number reindexed from 1): H30 E54 Q110 R112 T125 P127 C130 H148 T149 A150 A151
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 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

External links

• PDB: RCSB:8u1w, PDBe:8u1w, PDBj:8u1w
• PDBsum: 8u1w
• PubMed: 38005879
• UniProt: K4L8Z7