Structure of PDB 8t8n Chain A Binding Site BS01

Receptor Information

>8t8n Chain A (length=320) Species: 11036 (Venezuelan equine encephalitis virus)

DVFQNKANVCWAKALVPVLKTAGIDMTTEQWNTVDYFETDKAHSAEIVLN
QLCVRFFGLDLDSGLFSAPTVPLSIRNNHWDNSPSPNMYGLNKEVVRQLS
RRYPQLPRAVATGRVYDMNTGTLRNYDPRINLVPVNRRLPHALVLHHNEH
PQSDFSSFVSKLKGRTVLVVGEKLSVPGKMVDWLSDRPEATFRARLDLGI
PGDVPKYDIIFVNVRTPYKYHHYQQCEDHAIKLSMLTKKACLHLNPGGTC
VSIGYGYADRASESIIGAIARQFKFSRVCKPKSSLEETEVLFVFIGYDRK
ARTHNPYKLSSTLTNIYTGS

Ligand information

• Ligand ID: 074
• InChI: InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
• InChIKey: UDNIFTKCMDIXFC-ABHRYQDASA-N
• SMILES:
  CACTVS 3.370: CCCNC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(O)=O
  ACDLabs 12.01: O=C(N1C(C(=O)O)CCC1)C(NC(=O)CC(O)C(=O)NCCC)C(C)CC
  OpenEye OEToolkits 1.7.0: CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)O)O
  CACTVS 3.370: CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
  OpenEye OEToolkits 1.7.0: CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)O)O
• Formula: C18 H31 N3 O6
• Name: [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE;
  CA-074;
  [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE]
• DrugBank: DB02855
• ZINC: ZINC000015894720
• PDB chain: 8t8n Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8t8n In Silico Screening of Inhibitors of the Venezuelan Equine Encephalitis Virus Nonstructural Protein 2 Cysteine Protease.
• Resolution: 2.32 Å
• Binding residue (original residue number in PDB): K473 A474 N475 V476 C477 K480 A509 H510 I542 N545 H546 W547
• Binding residue (residue number reindexed from 1): K6 A7 N8 V9 C10 K13 A42 H43 I75 N78 H79 W80
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.1.1.-
  2.7.7.-
  2.7.7.19: polynucleotide adenylyltransferase.
  2.7.7.48: RNA-directed RNA polymerase.
  3.1.3.84: ADP-ribose 1''-phosphate phosphatase.
  3.4.22.-
  3.6.1.15: nucleoside-triphosphate phosphatase.
  3.6.1.74: mRNA 5'-phosphatase.
  3.6.4.13: RNA helicase.

External links

• PDB: RCSB:8t8n, PDBe:8t8n, PDBj:8t8n
• PDBsum: 8t8n
• PubMed: 37515189
• UniProt: P27282|POLN_EEVVT Polyprotein P1234