Structure of PDB 7k5h Chain H Binding Site BS03

Receptor Information
>7k5h Chain H (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 IDVXV
InChIInChI=1S/C17H15ClN2O3/c18-11-7-10(8-12(21)9-11)3-2-6-19-14-5-1-4-13-15(14)17(23)20-16(13)22/h1,4-5,7-9,19,21H,2-3,6H2,(H,20,22,23)
InChIKeyBCBHSHIOMUVWNJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(Cl)cc(CCCNc2cccc3C(=O)NC(=O)c23)c1
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NCCCc3cc(cc(c3)Cl)O)C(=O)NC2=O
ACDLabs 12.01C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3cc(cc(c3)O)Cl
FormulaC17 H15 Cl N2 O3
Name4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
ChEMBL
DrugBank
ZINC
PDB chain7k5h Chain J Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7k5h Small Molecule Inhibitors of the Bacterioferritin (BfrB)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas aeruginosa Cells.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L27 I79
Binding residue
(residue number reindexed from 1)		L27 I79
Annotation score1
Binding affinityMOAD: Kd=0.35uM
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:7k5h, PDBe:7k5h, PDBj:7k5h
PDBsum7k5h
PubMed33269912
UniProtQ9HY79

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