Structure of PDB 6nli Chain G Binding Site BS02

Receptor Information
>6nli Chain G (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 IDKTM
InChIInChI=1S/C15H12N2O3/c18-12-7-2-1-4-9(12)8-16-11-6-3-5-10-13(11)15(20)17-14(10)19/h1-7,16,18H,8H2,(H,17,19,20)
InChIKeyLGIZVMOUWUZRKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c21cccc(c1C(NC2=O)=O)NCc3c(cccc3)O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNc2cccc3c2C(=O)NC3=O)O
CACTVS 3.385Oc1ccccc1CNc2cccc3C(=O)NC(=O)c23
FormulaC15 H12 N2 O3
Name4-{[(2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
ChEMBL
DrugBank
ZINC
PDB chain6nli Chain G Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nli Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P69 N70 L71 Q72
Binding residue
(residue number reindexed from 1)		P69 N70 L71 Q72
Annotation score1
Binding affinityMOAD: Kd=11uM
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:6nli, PDBe:6nli, PDBj:6nli
PDBsum6nli
PubMed31038945
UniProtQ9HY79

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