Structure of PDB 5a3o Chain B Binding Site BS04

Receptor Information
>5a3o Chain B (length=114) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVI
GTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDN
DYNDAVVVINWPLG
Ligand information
Ligand IDDH6
InChIInChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+
InChIKeyAPEJMQOBVMLION-VOTSOKGWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)/C=C/C(=O)N
CACTVS 3.385NC(=O)C=Cc1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C=CC(=O)N
CACTVS 3.385NC(=O)\C=C\c1ccccc1
FormulaC9 H9 N O
NameCINNAMIDE
ChEMBLCHEMBL5280551
DrugBank
ZINCZINC000001665286
PDB chain5a3o Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a3o Cinnamide Derivatives of D-Mannose as Inhibitors of the Bacterial Virulence Factor Lecb from Pseudomonas Aeruginosa
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D96 G97 T98
Binding residue
(residue number reindexed from 1)		D96 G97 T98
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.73,Kd=18.5uM
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
PDB RCSB:5a3o, PDBe:5a3o, PDBj:5a3o
PDBsum5a3o
PubMed27308201
UniProtQ9HYN5

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