Structure of PDB 8uyn Chain B Binding Site BS01

Receptor Information

>8uyn Chain B (length=168) Species: 9606 (Homo sapiens)

DLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILRPQKMYATIYELK
EDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLTSYLVR
VVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSL
GLPENHIVFPVPIDQCID

Ligand information

• Ligand ID: 4OL
• InChI: InChI=1S/C34H38N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-16,51-54H,1-2,7-8,17-22H2,(H,35,47)(H,36,48)
• InChIKey: KUWKQASGHNTJAT-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: C(=O)(C=1N(C(C=CC=1)=O)O)NCCCN(C(C2=CC=CC(=O)N2O)=O)CCCCN(C(=O)C=3N(C(C=CC=3)=O)O)CCCNC(=O)C4=CC=CC(N4O)=O
  CACTVS 3.385: ON1C(=O)C=CC=C1C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O
  OpenEye OEToolkits 1.9.2: C1=CC(=O)N(C(=C1)C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O)O
• Formula: C34 H38 N8 O12
• Name: N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]
• ChEMBL: CHEMBL264485
• ZINC: ZINC000095607940
• PDB chain: 8uyn Chain B Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8uyn Actinium chelation and crystallization in a macromolecular scaffold.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): A40 I41 Y52 S68 L70 W79 Y106 K125 Y132 F133 K134
• Binding residue (residue number reindexed from 1): A35 I36 Y43 S59 L61 W70 Y97 K116 Y123 F124 K125
• Annotation score: 1

External links

• PDB: RCSB:8uyn, PDBe:8uyn, PDBj:8uyn
• PDBsum: 8uyn
• PubMed: 39009580
• UniProt: P80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)