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BioLiP

Structure of PDB 5i8m Chain B Binding Site BS01

Receptor Information
>5i8m Chain B (length=114) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVI
GTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDN
DYNDAVVVINWPLG
Ligand information
Ligand IDZDC
InChIInChI=1S/C8H14O6/c1-3-6(11)8(13)7(12)4(14-3)2-5(9)10/h3-4,6-8,11-13H,2H2,1H3,(H,9,10)/t3-,4-,6+,7+,8+/m0/s1
InChIKeyYTZUDUWVQZSKNN-OASCRQMUSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CC1OC(C(O)C(O)C1O)C
OpenEye OEToolkits 1.7.6CC1C(C(C(C(O1)CC(=O)O)O)O)O
CACTVS 3.370C[C@@H]1O[C@@H](CC(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
CACTVS 3.370C[CH]1O[CH](CC(O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CC(=O)O)O)O)O
FormulaC8 H14 O6
Name3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid
ChEMBL
DrugBank
ZINCZINC000166514822
PDB chain5i8m Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5i8m Chemical space guided discovery of antimicrobial bridged bicyclic peptides against Pseudomonas aeruginosa and its biofilms.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		S22 S23 D96 D99 D101 D104
Binding residue
(residue number reindexed from 1)		S22 S23 D96 D99 D101 D104
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
Biological Process
GO:0044010 single-species biofilm formation

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Molecular Function
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Biological Process
External links

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