Structure of PDB 6w81 Chain B Binding Site BS01

Receptor Information

>6w81 Chain B (length=300) Species: 28295 (Porcine epidemic diarrhea virus)

AGLRKMAQPSGVVEKCIVRVCYGNMALNGLWLGDTVICPRHVIASSTTST
IDYDYALSVLRLHNFSISSGNVFLGVVGVTMRGALLQIKVNQNNVHTPKY
TYRTVRPGESFNILACYDGSAAGVYGVNMRSNYTIRGSFINGACGSPGYN
INNGTVEFCYLHQLELGSGCHVGSDLDGVMYGGYEDQPTLQVEGASSLFT
ENVLAFLYAALINGSTWWLSSSRIAVDRFNEWAVHNGMTTVVNTDCFSIL
AAKTGVDVQRLLASIQSLHKNFGGKQILGYTSLTDEFTTGEVIRQMYGVN

Ligand information

• Ligand ID: X77
• InChI: InChI=1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)/t24-/m1/s1
• InChIKey: MUNFBYOTGGMQOS-XMMPIXPASA-N
• SMILES:
  CACTVS 3.385: CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4
  OpenEye OEToolkits 2.0.7: CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)c4c[nH]cn4
  OpenEye OEToolkits 2.0.7: CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)c4c[nH]cn4
  ACDLabs 12.01: C(=O)(N(C(c1cccnc1)C(NC2CCCCC2)=O)c3ccc(C(C)(C)C)cc3)c4cncn4
  CACTVS 3.385: CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4
• Formula: C27 H33 N5 O2
• Name: N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
• PDB chain: 6w81 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6w81 A taxonomically-driven approach to development of potent, broad-spectrum inhibitors of coronavirus main protease including SARS-CoV-2 (COVID-19)
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): H41 T47 I140 N141 G142 C144 H162 Q163 L164 E165 P188
• Binding residue (residue number reindexed from 1): H41 T47 I140 N141 G142 C144 H162 Q163 L164 E165 P188
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.4.19.12: ubiquitinyl hydrolase 1.

Gene Ontology

Molecular Function

• GO:0008233 peptidase activity

Biological Process

• GO:0019082 viral protein processing

External links

• PDB: RCSB:6w81, PDBe:6w81, PDBj:6w81
• PDBsum: 6w81
• UniProt: A0A059VJE6