Structure of PDB 6nlk Chain B Binding Site BS02

Receptor Information
>6nlk 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 IDKTG
InChIInChI=1S/C17H16N2O3/c20-12-8-6-11(7-9-12)3-2-10-18-14-5-1-4-13-15(14)17(22)19-16(13)21/h1,4-9,18,20H,2-3,10H2,(H,19,21,22)
InChIKeyZVCRTIXCBWXHPP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(CCNc2cccc1C(=O)NC(c12)=O)c3ccc(cc3)O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NCCCc3ccc(cc3)O)C(=O)NC2=O
CACTVS 3.385Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)cc1
FormulaC17 H16 N2 O3
Name4-{[3-(4-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
ChEMBL
DrugBank
ZINC
PDB chain6nlk 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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PDB6nlk Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
Resolution1.85 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=3uM
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:6nlk, PDBe:6nlk, PDBj:6nlk
PDBsum6nlk
PubMed31038945
UniProtQ9HY79

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