Structure of PDB 3hwe Chain A Binding Site BS01

Receptor Information

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

TSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYA
TIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGL
TSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFI
RFSKSLGLPENHIVFPVPIDQCID

Ligand information

• Ligand ID: RKS
• InChI: InChI=1S/C24H36N4O10/c1-15(29)27(36)13-6-4-10-18(25-22(33)17-9-8-12-20(31)21(17)32)23(34)26-19(24(35)38-3)11-5-7-14-28(37)16(2)30/h8-9,12,18-19,31-32,36-37H,4-7,10-11,13-14H2,1-3H3,(H,25,33)(H,26,34)/t18-,19+/m1/s1
• InChIKey: WXZHDJXCVBLPHY-MOPGFXCFSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CC(=O)N(CCCCC(C(=O)NC(CCCCN(C(=O)C)O)C(=O)OC)NC(=O)c1cccc(c1O)O)O
  CACTVS 3.352: COC(=O)[CH](CCCCN(O)C(C)=O)NC(=O)[CH](CCCCN(O)C(C)=O)NC(=O)c1cccc(O)c1O
  CACTVS 3.352: COC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)[C@@H](CCCCN(O)C(C)=O)NC(=O)c1cccc(O)c1O
  OpenEye OEToolkits 1.7.0: CC(=O)N(CCCC[C@H](C(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)OC)NC(=O)c1cccc(c1O)O)O
  ACDLabs 11.02: O=C(OC)C(NC(=O)C(NC(=O)c1cccc(O)c1O)CCCCN(O)C(=O)C)CCCCN(O)C(=O)C
• Formula: C24 H36 N4 O10
• Name: methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl]-N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysinate;
  2,3-catecholamide bis-lysine(hydroxamate) methyl ester
• ZINC: ZINC000058638710
• PDB chain: 3hwe Chain A Residue 180

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3hwe Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): A40 R72 Y106 K125 Y132 K134
• Binding residue (residue number reindexed from 1): A37 R69 Y103 K122 Y129 K131
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0036094 small molecule binding

External links

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