Structure of PDB 3i0a Chain A Binding Site BS02

Receptor Information

>3i0a Chain A (length=174) Species: 9606 (Homo sapiens)

SDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYAT
IYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLT
SYLVRVVSTNYNQHAMVFFKKVSQNREYFAITLYGRTKELTSELKENFIR
FSKSLGLPENHIVFPVPIDQCIDG

Ligand information

• Ligand ID: 2DS
• InChI: InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/t11-,12+/m1/s1
• InChIKey: KLXJDVFEFZPIMN-NEPJUHHUSA-N
• SMILES:
  CACTVS 3.352: OC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(O)=O
  OpenEye OEToolkits 1.7.0: c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O
  ACDLabs 11.02: O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(NC(=O)c2cccc(O)c2O)CO
  OpenEye OEToolkits 1.7.0: c1cc(c(c(c1)O)O)C(=O)N[C@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O
  CACTVS 3.352: OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(O)=O
• Formula: C20 H20 N2 O11
• Name: N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2R)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-L-serine
• ZINC: ZINC000058655665
• PDB chain: 3i0a Chain A Residue 182

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3i0a Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): W79 Y100 L103 Y106 K125
• Binding residue (residue number reindexed from 1): W75 Y96 L99 Y102 K121
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0036094 small molecule binding

External links

• PDB: RCSB:3i0a, PDBe:3i0a, PDBj:3i0a
• PDBsum: 3i0a
• UniProt: P80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)