Structure of PDB 3dcq Chain A Binding Site BS03

Receptor Information
>3dcq Chain A (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 A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 G24 N70 D96 D99 D101 D104
Binding residue
(residue number reindexed from 1)		S22 S23 G24 N70 D96 D99 D101 D104
Annotation score1
Binding affinityMOAD: ic50=5.94uM
PDBbind-CN: -logKd/Ki=5.23,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
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Biological Process
External links
PDB RCSB:3dcq, PDBe:3dcq, PDBj:3dcq
PDBsum3dcq
PubMed19101469
UniProtQ9HYN5

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