Structure of PDB 6nlj Chain D Binding Site BS01

Receptor Information
>6nlj Chain D (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 IDKTV
InChIInChI=1S/C15H12N2O3/c18-10-4-1-3-9(7-10)8-16-12-6-2-5-11-13(12)15(20)17-14(11)19/h1-7,16,18H,8H2,(H,17,19,20)
InChIKeyXKXCBNSHVAFYGP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)CNc2cccc3c2C(=O)NC3=O
CACTVS 3.385Oc1cccc(CNc2cccc3C(=O)NC(=O)c23)c1
ACDLabs 12.01C1(=O)c2c(C(N1)=O)cccc2NCc3cc(O)ccc3
FormulaC15 H12 N2 O3
Name4-{[(3-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
ChEMBL
DrugBank
ZINC
PDB chain6nlj Chain D Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nlj Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
Resolution1.65 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=15uM
PDBbind-CN: -logKd/Ki=4.82,Kd=15uM
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:6nlj, PDBe:6nlj, PDBj:6nlj
PDBsum6nlj
PubMed31038945
UniProtQ9HY79

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