Structure of PDB 1l6m Chain B Binding Site BS02

Receptor Information
>1l6m Chain B (length=169) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILRPQKMYATIYE
LKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLTSYL
VRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTELKENFIRFSKS
LGLPENHIVFPVPIDQCID
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 chain1l6m Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1l6m The Neutrophil Lipocalin NGAL is a Bacteriostatic Agent that Interferes with Siderophore-mediated Iron Acquisition
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y106 K125 K134
Binding residue
(residue number reindexed from 1)		Y99 K118 K127
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:1l6m, PDBe:1l6m, PDBj:1l6m
PDBsum1l6m
PubMed12453412
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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