Structure of PDB 3tf6 Chain A Binding Site BS01

Receptor Information
>3tf6 Chain A (length=176) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMY
ATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPG
LTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENF
IRFSKSLGLPENHIVFPVPIDQCIDG
Ligand information
Ligand IDDBH
InChIInChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
InChIKeyGLDQAMYCGOIJDV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)C(=O)O
ACDLabs 10.04O=C(O)c1cccc(O)c1O
CACTVS 3.341OC(=O)c1cccc(O)c1O
FormulaC7 H6 O4
Name2,3-DIHYDROXY-BENZOIC ACID
ChEMBLCHEMBL1432
DrugBankDB01672
ZINCZINC000000388166
PDB chain3tf6 Chain A Residue 216 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tf6 Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Y106 F123 K125 Y132 F133 K134
Binding residue
(residue number reindexed from 1)		Y104 F121 K123 Y130 F131 K132
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.40,Kd=0.40uM
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:3tf6, PDBe:3tf6, PDBj:3tf6
PDBsum3tf6
PubMed
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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