Structure of PDB 3tny Chain A Binding Site BS01

Receptor Information

>3tny Chain A (length=280) Species: 1396 (Bacillus cereus)

EVVTVEHAMGKTEVPANPKRVVILTNEGTEALLELGVKPVGAVKSWTGDP
WYPHIKDKMKDVKVVGDEGQVNVETIASLKPDLIIGNKMRHEKVYEQLKA
IAPTVFSETLRGEWKDNFKFYAKALNKEKEGQKVVADYESRMKDLKGKLG
DKVNQEISMVRFMPGDVRIYHGDTFSGVILKELGFKRPGDQNKDDFAERN
VSKERISAMDGDVLFYFTFDKGNEKKGSELEKEYINDPLFKNLNAVKNGK
AYKVDDVIWNTAGGVIAANLLLDDIEKRFV

Ligand information

• Ligand ID: SKZ
• InChI: InChI=1S/C16H25N4O9.Fe/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22;/h21-22H,1-10H2,(H,17,23)(H,18,24)(H,25,26);/q-3;+6/p-3
• InChIKey: KGGQZTFRTARRPX-UHFFFAOYSA-K
• SMILES:
  CACTVS 3.370: C=C1O[Fe]2345O[N@@]1CCCNC(=O)CC(CC(=O)NCCC[N@@](O2)C(=C)O3)(O4)C(=O)O5
  ACDLabs 12.01: O=C3O[Fe]5124O/C(=C)N(O1)CCCNC(=O)CC3(O2)CC(=O)NCCCN(O4)C(\O5)=C
  OpenEye OEToolkits 1.7.2: C=C1N2CCCNC(=O)CC34CC(=O)NCCCN5C(=C)O[Fe](O1)(O3)(O2)(O5)OC4=O
  CACTVS 3.370: C=C1O[Fe]2345O[N]1CCCNC(=O)CC(CC(=O)NCCC[N](O2)C(=C)O3)(O4)C(=O)O5
• Formula: C16 H22 Fe N4 O9
• Name: [2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-kappaO)[1- (hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-oxoethyl}-4-oxobutanoato(6-)-kappaO]iron;
  Schizokinen
• PDB chain: 3tny Chain A Residue 290

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3tny Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): W47 R91 R112 R162 R169 Y171 F197 F220 N261
• Binding residue (residue number reindexed from 1): W46 R90 R111 R161 R168 Y170 F196 F219 N260
• Annotation score: 1

External links

• PDB: RCSB:3tny, PDBe:3tny, PDBj:3tny
• PDBsum: 3tny