Structure of PDB 6nln Chain B Binding Site BS02

Receptor Information
>6nln Chain B (length=156) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKGDKKVIQHLNKILGNELIAINQYFLHSRMWNDWGLKRLGAHEYHESID
EMKHADKLIERILFLEGLPNLQDLGKLLIGENTQEMLQCDLNLELKATKD
LREAIVHCEQVHDYVSRDLLKDILESEEEHIDYLETQLGLIQKVGLENYL
QSHMHE
Ligand information
Ligand IDKSY
InChIInChI=1S/C17H16N2O3/c20-12-6-1-4-11(10-12)5-3-9-18-14-8-2-7-13-15(14)17(22)19-16(13)21/h1-2,4,6-8,10,18,20H,3,5,9H2,(H,19,21,22)
InChIKeyFOSBKXYPBTUPHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)O)CCCNc2cccc3c2C(=O)NC3=O
ACDLabs 12.01c21C(=O)NC(c1c(ccc2)NCCCc3cccc(O)c3)=O
CACTVS 3.385Oc1cccc(CCCNc2cccc3C(=O)NC(=O)c23)c1
FormulaC17 H16 N2 O3
Name4-{[3-(3-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
ChEMBL
DrugBank
ZINC
PDB chain6nln 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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PDB6nln Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L68 P69 L71
Binding residue
(residue number reindexed from 1)		L68 P69 L71
Annotation score1
Binding affinityMOAD: Kd=6uM
Enzymatic activity
Enzyme Commision number 1.16.3.1: ferroxidase.
Gene Ontology
Molecular Function
GO:0004322 ferroxidase activity
GO:0005506 iron ion binding
GO:0008199 ferric iron binding
GO:0015093 ferrous iron transmembrane transporter activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006826 iron ion transport
GO:0006879 intracellular iron ion homeostasis
GO:0006880 intracellular sequestering of iron ion
GO:0034755 iron ion transmembrane transport
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070288 ferritin complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6nln, PDBe:6nln, PDBj:6nln
PDBsum6nln
PubMed31038945
UniProtQ9HY79

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