Structure of PDB 3dcq Chain C Binding Site BS03

Receptor Information
>3dcq Chain C (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 ID2G0
InChIInChI=1S/C25H45N5O8/c1-13(2)11-16(23(27)35)29-24(36)17-8-6-10-30(17)25(37)15(7-4-5-9-26)28-19(31)12-18-21(33)22(34)20(32)14(3)38-18/h13-18,20-22,32-34H,4-12,26H2,1-3H3,(H2,27,35)(H,28,31)(H,29,36)/t14-,15-,16-,17-,18-,20+,21+,22+/m0/s1
InChIKeyGOIFOXKHMWJIPQ-OXQNIBOTSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)N1C(C(=O)NC(C(=O)N)CC(C)C)CCC1)CCCCN)CC2OC(C(O)C(O)C2O)C
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(N)=O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)CC(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)N)O)O)O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CC(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N)O)O)O
CACTVS 3.341CC(C)C[CH](NC(=O)[CH]1CCCN1C(=O)[CH](CCCCN)NC(=O)C[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O)C(N)=O
FormulaC25 H45 N5 O8
Name(2S)-1-[(2S)-6-amino-2-({[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]acetyl}amino)hexanoyl]-N-[(1S)-1-carbamoyl-3-methylbutyl]pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000058632036
PDB chain3dcq Chain C 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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PDB3dcq Inhibition and dispersion of Pseudomonas aeruginosa biofilms by glycopeptide dendrimers targeting the fucose-specific lectin LecB.
Resolution1.8 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
Binding affinityMOAD: ic50=5.94uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3dcq, PDBe:3dcq, PDBj:3dcq
PDBsum3dcq
PubMed19101469
UniProtQ9HYN5

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