Structure of PDB 1xez Chain A Binding Site BS01

Receptor Information

>1xez Chain A (length=663) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AIKYYNAADWQALPSLAELRDLVINQQKRVLVDFSQISDAEGQAEMQAQF
RKAYGVGFANQFIVITEHKGELLFTPFDRTEETNTLPHVAFYISVNRAIS
DEECTFNNSWLWKNEKGSRPFCKDANISLIYRVNLERSLQYGIVGSATPD
AKIVRISLDDDSTGAGIHLNDQLGYRQFGASYTTLDAYFREWSTDAIAQD
YRFVFNASNNKAQILKTFPVDNINEKFERKEVSGFELGVTGGVEVSGDGP
KAKLEARASYTQSRWLTYNTQDYRIERNAKNAQAVSFTWNRQQYATAESL
LNRSTDALWVNTYPVDVNRISPLSYASFVPKMDVIYKASATETGSTDFII
DSSVNIRPIYNGAYKHYYVVGAHQSYHGFEDTPRRRITKSASFTVDWDHP
VFTGGRPVNLQLASFNNRCIQVDAQGRLTANMCDSQQSAQSFIYDQLGRY
VSASNTKLCLDGAALDALQPCNQNLTQRWEWRKGTDELTNVYSGESLGHD
KQTGELGLYASSNDAVSLRTITAYTDVFNAQESSPILGYTQGKMNQQRVG
QDNRLYVRAGAAIDALGSASDLLVGGNGGSLSSVDLSGVKSITATSGDFQ
YGGQQLVALTFTYQDGRQQTVGSKAYVTNAHEDRFDLPDAAKITQLKIWA
DDWLVKGVQFDLN

Ligand information

Ligand ID

BOG

InChI

InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1

InChIKey

HEGSGKPQLMEBJL-RKQHYHRCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.341	CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0	CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341	CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04	O(CCCCCCCC)C1OC(C(O)C(O)C1O)CO

Formula

C14 H28 O6

Name

octyl beta-D-glucopyranoside;
Beta-Octylglucoside;
octyl beta-D-glucoside;
octyl D-glucoside;
octyl glucoside

PDB chain

1xez Chain A Residue 999 [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	1xez Crystal Structure of the Vibrio cholerae Cytolysin (VCC) Pro-toxin and its Assembly into a Heptameric Transmembrane Pore
Resolution	2.3 Å
Binding residue (original residue number in PDB)	G613 A614 A615 D617 G631 G632 Y654
Binding residue (residue number reindexed from 1)	G560 A561 A562 D564 G578 G579 Y601
Annotation score	1

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Biological Process
GO:0051715	cytolysis in another organism

	Cellular Component
GO:0005576	extracellular region

View graph for
Biological Process

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Cellular Component

External links

PDB	RCSB:1xez, PDBe:1xez, PDBj:1xez
PDBsum	1xez
PubMed	15978620
UniProt	P09545\|HLYA_VIBCH Hemolysin (Gene Name=hlyA)

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