Structure of PDB 6qmu Chain A Binding Site BS01

Receptor Information
>6qmu Chain A (length=184) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDLIPAPPLSKVPLQQNFQDNQFHGKWYVVGFAGNAILREDKDPQKMFAT
IYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLT
SYLVRVVSTNYNQHAMVFFKWVSQNREYFNITLYGRTKELTSELKENFIR
FSKSLGLPENHIVFPVPIDQCIDGSAWSHPQFEK
Ligand information
Ligand IDZCQ
InChIInChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H
InChIKeyRTZZCYNQPHTPPL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=[N+]([O-])c1cccc(O)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)O)[N+](=O)[O-]
CACTVS 3.370Oc1cccc(c1)[N+]([O-])=O
FormulaC6 H5 N O3
Name3-nitrophenol
ChEMBLCHEMBL13888
DrugBank
ZINCZINC000001576887
PDB chain6qmu Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qmu A Tetrahedral Boronic Acid Diester Formed by an Unnatural Amino Acid in the Ligand Pocket of an Engineered Lipocalin.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		X36 F52 S68 W79 R81
Binding residue
(residue number reindexed from 1)		X32 F48 S64 W75 R77
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.32,Kd=4.8uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0036094 small molecule binding
GO:0042802 identical protein binding
GO:0140315 iron ion sequestering activity
GO:1903981 enterobactin binding
Biological Process
GO:0006826 iron ion transport
GO:0006915 apoptotic process
GO:0015891 siderophore transport
GO:0042742 defense response to bacterium
GO:0045087 innate immune response
GO:0120162 positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0031410 cytoplasmic vesicle
GO:0035580 specific granule lumen
GO:0060205 cytoplasmic vesicle lumen
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qmu, PDBe:6qmu, PDBj:6qmu
PDBsum6qmu
PubMed31390134
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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