Structure of PDB 6nlm Chain C Binding Site BS04

Receptor Information
>6nlm Chain C (length=155) 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
QSHMH
Ligand information
Ligand IDKT1
InChIInChI=1S/C18H18N2O4/c1-24-15-10-12(21)8-7-11(15)4-3-9-19-14-6-2-5-13-16(14)18(23)20-17(13)22/h2,5-8,10,19,21H,3-4,9H2,1H3,(H,20,22,23)
InChIKeyMCHANSUEWHRRRQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2cc1C(=O)NC(c1c(c2)NCCCc3c(OC)cc(cc3)O)=O
CACTVS 3.385COc1cc(O)ccc1CCCNc2cccc3C(=O)NC(=O)c23
OpenEye OEToolkits 2.0.7COc1cc(ccc1CCCNc2cccc3c2C(=O)NC3=O)O
FormulaC18 H18 N2 O4
Name4-{[3-(4-hydroxy-2-methoxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
ChEMBL
DrugBank
ZINC
PDB chain6nlm Chain I Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nlm 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)		L27 M31 W35 I79
Binding residue
(residue number reindexed from 1)		L27 M31 W35 I79
Annotation score1
Binding affinityMOAD: Kd=5uM
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:6nlm, PDBe:6nlm, PDBj:6nlm
PDBsum6nlm
PubMed31038945
UniProtQ9HY79

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