Structure of PDB 8wdd Chain A Binding Site BS01

Receptor Information

>8wdd Chain A (length=581) Species: 9913 (Bos taurus)

HKSEIAHRFKDLGEEHFKGLVLIAFSQYLQQCPFDEHVKLVNELTEFAKT
CVADESHAGCEKSLHTLFGDELCKVASLRETYGDMADCCEKQEPERNECF
LSHKDDSPDLPKLKPDPNTLCDEFKADEKKFWGKYLYEIARRHPYFYAPE
LLYYANKYNGVFQECCQAEDKGACLLPKIETMREKVLASSARQRLRCASI
QKFGERALKAWSVARLSQKFPKAEFVEVTKLVTDLTKVHKECCHGDLLEC
ADDRADLAKYICDNQDTISSKLKECCDKPLLEKSHCIAEVEKDAIPENLP
PLTADFAEDKDVCKNYQEAKDAFLGSFLYEYSRRHPEYAVSVLLRLAKEY
EATLEECCAKDDPHACYSTVFDKLKHLVDEPQNLIKQNCDQFEKLGEYGF
QNALIVRYTRKVPQVSTPTLVEVSRSLGKVGTRCCTKPESERMPCTEDYL
SLILNRLCVLHEKTPVSEKVTKCCTESLVNRRPCFSALTPDETYVPKAFD
EKLFTFHADICTLPDTEKQIKKQTALVELLKHKPKATEEQLKTVMENFVA
FVDKCCAADDKEACFAVEGPKLVVSTQTALA

Ligand information

• Ligand ID: VZK
• InChI: InChI=1S/C20H21N2/c1-21(2)20-9-8-18-14-17(6-7-19(18)15-20)5-4-16-10-12-22(3)13-11-16/h4-15H,1-3H3/q+1
• InChIKey: LJEHGRUCASFWGC-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CN(C)c1ccc2cc(C=Cc3cc[n+](C)cc3)ccc2c1
  OpenEye OEToolkits 2.0.7: C[n+]1ccc(cc1)/C=C/c2ccc3cc(ccc3c2)N(C)C
  OpenEye OEToolkits 2.0.7: C[n+]1ccc(cc1)C=Cc2ccc3cc(ccc3c2)N(C)C
  CACTVS 3.385: CN(C)c1ccc2cc(\C=C\c3cc[n+](C)cc3)ccc2c1
• Formula: C20 H21 N2
• Name: ~{N},~{N}-dimethyl-6-[(~{E})-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-2-amine
• PDB chain: 8wdd Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8wdd Crystal structure of BSA in complex with B1
• Resolution: 3.9 Å
• Binding residue (original residue number in PDB): D392 E395
• Binding residue (residue number reindexed from 1): D390 E393
• Annotation score: 1

External links

• PDB: RCSB:8wdd, PDBe:8wdd, PDBj:8wdd
• PDBsum: 8wdd
• UniProt: P02769|ALBU_BOVIN Albumin (Gene Name=ALB)