Structure of PDB 3k3l Chain A Binding Site BS01

Receptor Information
>3k3l Chain A (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYA
TIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGL
TSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFI
RFSKSLGLPENHIVFPVPIDQCIDG
Ligand information
Ligand IDDBS
InChIInChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1
InChIKeyVDTYHTVHFIIEIL-LURJTMIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)O
CACTVS 3.341OC[CH](NC(=O)c1cccc(O)c1O)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)c1cccc(O)c1O)CO
CACTVS 3.341OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O
FormulaC10 H11 N O6
Name2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID;
2,3,-DIHYDROXYBENZOYLSERINE
ChEMBL
DrugBankDB02710
ZINC
PDB chain3k3l Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3k3l Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands
Resolution2.62 Å
Binding residue
(original residue number in PDB)		Y106 F123 K125 K134
Binding residue
(residue number reindexed from 1)		Y103 F120 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
View graph for
Cellular Component
External links
PDB RCSB:3k3l, PDBe:3k3l, PDBj:3k3l
PDBsum3k3l
PubMed
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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