Structure of PDB 8qdj Chain A Binding Site BS01

Receptor Information

>8qdj Chain A (length=261) Species: 64292 (Ntaya virus)

GRMLGEMWKAQLNQLTRQEFMEYRRDGIIEVDRSAARKARREGNVTGGHP
VSRGTAKLRWMVERGFVKPHGKVIDLGCGRGGWSYYCATLKLVQEVKGYT
KGGPGHEEPVMMQSYGWNLVSLKSGVDVFYRPSEQSDTLLCDIGEASPVP
EIEEARTVKVLQMVEEWLSRGVEDFCVKILCPYMPKVLKELEKMQLRWGG
GLIRVPLSRNSNHEMYWVSGASGNITNSVNTVSQMLINRMNRTNRNGPKY
EEDVHLGSGTR

Ligand information

• Ligand ID: SFG
• InChI: InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
• InChIKey: LMXOHSDXUQEUSF-YECHIGJVSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
  CACTVS 3.370: N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  CACTVS 3.370: N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  ACDLabs 12.01: O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C15 H23 N7 O5
• Name: SINEFUNGIN;
  ADENOSYL-ORNITHINE
• ChEMBL: CHEMBL1214186
• DrugBank: DB01910
• ZINC: ZINC000004217451
• PDB chain: 8qdj Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qdj Structural and functional insights in flavivirus NS5 proteins gained by the structure of Ntaya virus polymerase and methyltransferase.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): S57 G59 G82 G87 W88 T105 K106 H111 E112 V131 D132 V133 F134 D147 I148
• Binding residue (residue number reindexed from 1): S52 G54 G77 G82 W83 T100 K101 H106 E107 V126 D127 V128 F129 D142 I143
• Annotation score: 2

External links

• PDB: RCSB:8qdj, PDBe:8qdj, PDBj:8qdj
• PDBsum: 8qdj
• PubMed: 38781970
• UniProt: K0BRZ6