Structure of PDB 3cmp Chain A Binding Site BS01

Receptor Information
>3cmp 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
SYLVRVVSTNYNQHAMVFFKAVSQNREYFKITLYGRTKELTSELKENFIR
FSKSLGLPENHIVFPVPIDQCIDG
Ligand information
Ligand IDEB4
InChIInChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1
InChIKeySERBHKJMVBATSJ-BZSNNMDCSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2OCC(C(=O)OCC(C(=O)OCC2NC(=O)c1cccc(O)c1O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)C(=O)NC2COC(=O)C(COC(=O)C(COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4cccc(c4O)O
CACTVS 3.341Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4cccc(c4O)O
CACTVS 3.341Oc1cccc(C(=O)N[CH]2COC(=O)[CH](COC(=O)[CH](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O
FormulaC30 H27 N3 O15
NameN,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide);
Enterobactin
ChEMBLCHEMBL432995
DrugBank
ZINC
PDB chain3cmp Chain A Residue 183 [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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PDB3cmp Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W79 L103 Y106 Y132 K134
Binding residue
(residue number reindexed from 1)		W75 L99 Y102 Y128 K130
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0036094 small molecule binding

View graph for
Molecular Function
External links
PDB RCSB:3cmp, PDBe:3cmp, PDBj:3cmp
PDBsum3cmp
PubMed
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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