Structure of PDB 7qe3 Chain BBB Binding Site BS01

Receptor Information
>7qe3 Chain BBB (length=322) Species: 946362 (Salpingoeca rosetta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEPATDSPLPVPGVQYFLQHVQSGKYVHPHGGSDMPGNDTALVLHHGFDE
KRDALRWVFVNDAENKHQLKHYSSGKFVHPKGGKVGKEATLVVHSSPGRP
ETMIEMVQEDGRTYLRHTDSDYYVHPHGGSPNPGDNTRLVYYSGYRPSLA
FLAIPAETLFVDRIEIHQAQALESINTITSLSDEHRNDTDPVQTSISVAL
EESLQDSAQLSFERCFGLKVGSEFEVGLPLVGKTKVSVQFSGSWKSSTIK
GEVRTSAVKVQINEHVTIPPGKCVQIRIDTRRCTKTAPATMYLRTASGIE
VQRETTVTSTYHYDQEVHVVPV
Ligand information
Ligand ID1JW
InChIInChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2/t6-/m0/s1
InChIKeyZWVMLYRJXORSEP-LURJTMIESA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCCC[CH](O)CO
OpenEye OEToolkits 2.0.7C(CCO)C[C@@H](CO)O
CACTVS 3.385OCCCC[C@H](O)CO
OpenEye OEToolkits 2.0.7C(CCO)CC(CO)O
FormulaC6 H14 O3
Name(2S)-hexane-1,2,6-triol;
(-)-1,2,6-Hexanetriol;
6999990
ChEMBL
DrugBank
ZINCZINC000002041111
PDB chain7qe3 Chain BBB Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qe3 The choanoflagellate pore-forming lectin SaroL-1 punches holes in cancer cells by targeting the tumor-related glycosphingolipid Gb3.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H34 G35 H49 R56 N140
Binding residue
(residue number reindexed from 1)		H30 G31 H45 R52 N136
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links