Structure of PDB 7k5g Chain H Binding Site BS03

Receptor Information
>7k5g Chain H (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 IDVXS
InChIInChI=1S/C17H16N2O3/c20-14-9-2-1-5-11(14)6-4-10-18-13-8-3-7-12-15(13)17(22)19-16(12)21/h1-3,5,7-9,18,20H,4,6,10H2,(H,19,21,22)
InChIKeySNSQGKXXZRXXJB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccccc1CCCNc2cccc3C(=O)NC(=O)c23
ACDLabs 12.01C(c1c(cccc1)O)CCNc3cccc2C(=O)NC(c23)=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCCNc2cccc3c2C(=O)NC3=O)O
FormulaC17 H16 N2 O3
Name4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
ChEMBL
DrugBank
ZINC
PDB chain7k5g Chain J Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7k5g Small Molecule Inhibitors of the Bacterioferritin (BfrB)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas aeruginosa Cells.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L27 M31 W35 I79 E81
Binding residue
(residue number reindexed from 1)		L27 M31 W35 I79 E81
Annotation score1
Binding affinityMOAD: Kd=1.4uM
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:7k5g, PDBe:7k5g, PDBj:7k5g
PDBsum7k5g
PubMed33269912
UniProtQ9HY79

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