Structure of PDB 3fw5 Chain C Binding Site BS01

Receptor Information
>3fw5 Chain C (length=174) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYA
TIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGL
TSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFI
RFSKSLGLPENHIVFPVPIDQCID
Ligand information
Ligand IDMCT
InChIInChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
InChIKeyZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)O)O
ACDLabs 10.04Oc1ccc(cc1O)C
CACTVS 3.341Cc1ccc(O)c(O)c1
FormulaC7 H8 O2
Name4-METHYLCATECHOL;
4-METHYL-1,2-BENZENEDIOL
ChEMBLCHEMBL158766
DrugBankDB04120
ZINCZINC000013512210
PDB chain3fw5 Chain C Residue 180 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fw5 Iron traffics in circulation bound to a siderocalin (Ngal)-catechol complex.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K125 K134
Binding residue
(residue number reindexed from 1)		K122 K131
Annotation score1
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:3fw5, PDBe:3fw5, PDBj:3fw5
PDBsum3fw5
PubMed20581821
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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