Structure of PDB 6nll Chain F Binding Site BS02

Receptor Information
>6nll Chain F (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 IDKT4
InChIInChI=1S/C17H16N2O4/c20-11-7-6-10(14(21)9-11)3-2-8-18-13-5-1-4-12-15(13)17(23)19-16(12)22/h1,4-7,9,18,20-21H,2-3,8H2,(H,19,22,23)
InChIKeyVXZFLUMBYFLMPU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3ccc(cc3O)O
CACTVS 3.385Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)c1
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O
FormulaC17 H16 N2 O4
Name4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
ChEMBL
DrugBank
ZINC
PDB chain6nll Chain F Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nll Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L68 P69 Q72
Binding residue
(residue number reindexed from 1)		L68 P69 Q72
Annotation score1
Binding affinityMOAD: Kd=4uM
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:6nll, PDBe:6nll, PDBj:6nll
PDBsum6nll
PubMed31038945
UniProtQ9HY79

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