Structure of PDB 3fyx Chain A Binding Site BS01

Receptor Information
>3fyx Chain A (length=340) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEIYNKDGNKVDLYGCAVGLHYFSKGNGENSYGGNGDMTYARLGFKGETQ
INSDLTGYGQWEYNFQGNNSEGADAQTGNKTRLAFAGLKYADVGSFDYGR
NYGVVYDALGYTDMLPEFGGDTAYSDDFFVGRVGGVATYRNSNFFGLVDG
LNFAVQYLGKNERDTARRSNGDGVGGSISYEYEGFGIVGAYGAADRTNLQ
EAQPLGNGKKAEQWATGLKYDANNIYLAANYGETRNATPITNKFTNTSGF
ANKTQDVLLVAQYQFDFGLRPSIAYTKSKAKDVEGIGDVDLVNYFEVGAT
YYFNKNMSTYVDYIINQIDSDNKLGVGSDDTVAVGIVYQF
Ligand information
Ligand ID451
InChIInChI=1S/C22H27NO7/c1-17(24)23-18-6-7-21-22(16-18)30-15-11-26-9-13-28-20-5-3-2-4-19(20)27-12-8-25-10-14-29-21/h2-7,16H,8-15H2,1H3,(H,23,24)
InChIKeyYHKGWOJTUMJPNW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc2ccc1OCCOCCOc3ccccc3OCCOCCOc1c2)C
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc2c(c1)OCCOCCOc3ccccc3OCCOCCO2
CACTVS 3.341CC(=O)Nc1ccc2OCCOCCOc3ccccc3OCCOCCOc2c1
FormulaC22 H27 N O7
NameN-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide;
N-(Dibenzo-18-crown-6-ether)-acetamide
ChEMBL
DrugBankDB07084
ZINCZINC000004257041
PDB chain3fyx Chain A Residue 341 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fyx On the function and structure of synthetically modified porins.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		G15 C16 R42 R82 D113 L115 G120 R132
Binding residue
(residue number reindexed from 1)		G15 C16 R42 R82 D113 L115 G120 R132
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001530 lipopolysaccharide binding
GO:0005216 monoatomic ion channel activity
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0015288 porin activity
GO:0042802 identical protein binding
GO:0042912 colicin transmembrane transporter activity
GO:0097718 disordered domain specific binding
Biological Process
GO:0006811 monoatomic ion transport
GO:0015031 protein transport
GO:0034220 monoatomic ion transmembrane transport
GO:0043213 bacteriocin transport
GO:0070207 protein homotrimerization
Cellular Component
GO:0009279 cell outer membrane
GO:0016020 membrane
GO:0034702 monoatomic ion channel complex
GO:0046930 pore complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3fyx, PDBe:3fyx, PDBj:3fyx
PDBsum3fyx
PubMed19322865
UniProtP02931|OMPF_ECOLI Outer membrane porin F (Gene Name=ompF)

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