Structure of PDB 5mdr Chain A Binding Site BS01

Receptor Information
>5mdr Chain A (length=341) Species: 669 (Vibrio harveyi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYLTKDSFSYEVYGIIAMQAAYRDYDSGDAKQDDNLGGMQLNNESRIGFR
GKKQFANFEPTFIWQIEGGYVDPSFGGEGAGLGERDTFVGFESASWGQVR
LGRVLTPMYELVDWPASNPGLGDVYDWGGAIGGAKYQDRQSNTIRWDSPM
YADKFSIDAAVGAGDKAGLGAGDDYWGGIAAHYKLGPLQLDAAYEGNRNI
EAEGQTWENNTYLVGVQGWFENGISFFAQYKYMEADASNGVNEKQDAMSA
GLMYTTGDWQYKLGYAANFDLERDGKTLSNTSDDVVSAQIMYFVDPSAVL
YARARMNDFNEGLDGLDDAARWTSGTNGDYNEYSVGVEYYF
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 chain5mdr Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mdr Structural basis for chitin acquisition by marine Vibrio species.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N289 S291 D292 D293 D317
Binding residue
(residue number reindexed from 1)		N280 S282 D283 D284 D308
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015288 porin activity
GO:0046872 metal ion binding
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion 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:5mdr, PDBe:5mdr, PDBj:5mdr
PDBsum5mdr
PubMed29335469
UniProtL0RVU0

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