Structure of PDB 3i0a Chain A Binding Site BS01

Receptor Information

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

SDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYAT
IYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLT
SYLVRVVSTNYNQHAMVFFKKVSQNREYFAITLYGRTKELTSELKENFIR
FSKSLGLPENHIVFPVPIDQCIDG

Ligand information

• Ligand ID: 3ET
• InChI: InChI=1S/C16H21N3O10/c17-8(4-20)15(26)28-5-9(18)16(27)29-6-10(14(24)25)19-13(23)7-2-1-3-11(21)12(7)22/h1-3,8-10,20-22H,4-6,17-18H2,(H,19,23)(H,24,25)/t8-,9-,10+/m1/s1
• InChIKey: ZXSIADNPWRCRTI-BBBLOLIVSA-N
• SMILES:
  CACTVS 3.341: N[CH](CO)C(=O)OC[CH](N)C(=O)OC[CH](NC(=O)c1cccc(O)c1O)C(O)=O
  OpenEye OEToolkits 1.5.0: c1cc(c(c(c1)O)O)C(=O)NC(COC(=O)C(COC(=O)C(CO)N)N)C(=O)O
  ACDLabs 10.04: O=C(OCC(N)C(=O)OCC(C(=O)O)NC(=O)c1cccc(O)c1O)C(N)CO
  CACTVS 3.341: N[C@H](CO)C(=O)OC[C@@H](N)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O
  OpenEye OEToolkits 1.5.0: c1cc(c(c(c1)O)O)C(=O)N[C@@H](COC(=O)[C@@H](COC(=O)[C@@H](CO)N)N)C(=O)O
• Formula: C16 H21 N3 O10
• Name: O-[(2R)-2-amino-3-(D-seryloxy)propanoyl]-N-[(2,3-dihydroxyphenyl)carbonyl]-L-serine
• ZINC: ZINC000058638627
• PDB chain: 3i0a Chain A Residue 181

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): I41 Q49 L70 R72 Y106 F123 K125
• Binding residue (residue number reindexed from 1): I37 Q45 L66 R68 Y102 F119 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)