Structure of PDB 3fw4 Chain A Binding Site BS01

Receptor Information
>3fw4 Chain A (length=174) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYAT
IYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLT
SYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIR
FSKSLGLPENHIVFPVPIDQCIDG
Ligand information
Ligand IDCAQ
InChIInChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
InChIKeyYCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)O)O
ACDLabs 10.04
CACTVS 3.341		Oc1ccccc1O
FormulaC6 H6 O2
NameCATECHOL;
1,2-DIHYDROXYBENZENE
ChEMBLCHEMBL280998
DrugBankDB02232
ZINCZINC000013512214
PDB chain3fw4 Chain A Residue 180 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fw4 Iron traffics in circulation bound to a siderocalin (Ngal)-catechol complex.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F123 K125 Y132 F133 K134
Binding residue
(residue number reindexed from 1)		F119 K121 Y128 F129 K130
Annotation score4
Binding affinityMOAD: Kd=0.4nM
PDBbind-CN: -logKd/Ki=9.40,Kd=0.4nM
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:3fw4, PDBe:3fw4, PDBj:3fw4
PDBsum3fw4
PubMed20581821
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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