Structure of PDB 5mdr Chain B Binding Site BS01

Receptor Information

>5mdr Chain B (length=341) Species: 669 (Vibrio harveyi)

EYLTKDSFSYEVYGIIAMQAAYRDYDSGDAKQDDNLGGMQLNNESRIGFR
GKKQFANFEPTFIWQIEGGYVDPSFGGEGAGLGERDTFVGFESASWGQVR
LGRVLTPMYELVDWPASNPGLGDVYDWGGAIGGAKYQDRQSNTIRWDSPM
YADKFSIDAAVGAGDKAGLGAGDDYWGGIAAHYKLGPLQLDAAYEGNRNI
EAEGQTWENNTYLVGVQGWFENGISFFAQYKYMEADASNGVNEKQDAMSA
GLMYTTGDWQYKLGYAANFDLERDGKTLSNTSDDVVSAQIMYFVDPSAVL
YARARMNDFNEGLDGLDDAARWTSGTNGDYNEYSVGVEYYF

Ligand information

• Ligand ID: C8E
• InChI: InChI=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
• InChIKey: FEOZZFHAVXYAMB-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O(CCCCCCCC)CCOCCOCCOCCO
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CCCCCCCCOCCOCCOCCOCCO
• Formula: C16 H34 O5
• Name: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
• DrugBank: DB04233
• ZINC: ZINC000014881140
• PDB chain: 5mdr Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5mdr Structural basis for chitin acquisition by marine Vibrio species.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): F229 N231 I233
• Binding residue (residue number reindexed from 1): F220 N222 I224
• Annotation score: 1

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

External links

• PDB: RCSB:5mdr, PDBe:5mdr, PDBj:5mdr
• PDBsum: 5mdr
• PubMed: 29335469
• UniProt: L0RVU0