Structure of PDB 8wdd Chain A Binding Site BS02

Receptor Information

>8wdd Chain A (length=581) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

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

Software	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

ChEMBL

DrugBank

ZINC

PDB chain

8wdd Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8wdd Crystal structure of BSA in complex with B1
Resolution	3.9 Å
Binding residue (original residue number in PDB)	E17 E130 N161
Binding residue (residue number reindexed from 1)	E15 E128 N159
Annotation score	1

External links

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

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