Structure of PDB 6ehb Chain C Binding Site BS01

Receptor Information
>6ehb Chain C (length=320) Species: 345073 (Vibrio cholerae O395) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DGINQSGDKAGSTVYSAKGTSLEVGGRAEARLSLKDGKAQDNSRVRLNFL
GKAEINDSLYGVGFYEGEFTTNDQGKNASNNSLDNRYTYAGIGGTYGEVT
YGKNDGALGVITDFTDIMSYHGNTAAEKIAVADRVDNMLAYKGQFGDLGV
KASYRFADRNAVDAMGNVVTETNAAKYSDNGEDGYSLSAIYTFGDTGFNV
GAGYADQDDQNEYMLAASYRMENLYFAGLFTDGELAKDVDYTGYELAAGY
KLGQAAFTATYNNAETAKKTSADNFAIDATYYFKPNFRSYISYQFNLLDS
DKASKVASEDELAIGLRYDF
Ligand information
Ligand IDC8E
InChIInChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3
InChIKeyFEOZZFHAVXYAMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(CCCCCCCC)CCOCCOCCOCCO
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCOCCOCCOCCOCCO
FormulaC16 H34 O5
Name(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
ChEMBL
DrugBankDB04233
ZINCZINC000014881140
PDB chain6ehb Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ehb Unusual Constriction Zones in the Major Porins OmpU and OmpT from Vibrio cholerae.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		K251 Y282
Binding residue
(residue number reindexed from 1)		K251 Y282
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006811 monoatomic ion transport
GO:0055085 transmembrane transport
Cellular Component
GO:0009279 cell outer membrane
GO:0016020 membrane
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:6ehb, PDBe:6ehb, PDBj:6ehb
PDBsum6ehb
PubMed29657131
UniProtA5F934|OMPU_VIBC3 Outer membrane protein U (Gene Name=ompU)

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