Structure of PDB 3by0 Chain A Binding Site BS01

Receptor Information
>3by0 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
IYELKEDKSYNVTSVLFRKKKCDYAIATFVPGSQPGEFTLGNIKSYPGLT
SYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIR
FSKSLGLPENHIVFPVPIDQCIDG
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 chain3by0 Chain A Residue 191 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3by0 The siderocalin/enterobactin interaction: a link between mammalian immunity and bacterial iron transport.
Resolution2.572 Å
Binding residue
(original residue number in PDB)
Y106 K125 Y132 K134
Binding residue
(residue number reindexed from 1)
Y102 K121 Y128 K130
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0036094 small molecule binding

View graph for
Molecular Function
External links
PDB RCSB:3by0, PDBe:3by0, PDBj:3by0
PDBsum3by0
PubMed18680288
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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