Structure of PDB 3gyt Chain A Binding Site BS02

Receptor Information

>3gyt Chain A (length=242) Species: 6248 (Strongyloides stercoralis)

YTLSEKDLKELDSIRDSFQCMNEPLDNDQQASTLAKKEHNPTDILNVMDI
TMRRLVKMAKRLGAFNEISEAGKFSLLKGGMIEMLTIRGVTVFNADKGVW
QTPVDGHSQISFNMFDKLRPDIKDTQKKGFLHFFNLLHSDVRKNDLAIDI
IVLMVLFDSKREGLVSQQDKETVEKLHRNYESLLHRYLYSIHKEEAEQRF
ASIPKALVALRKVAENAVTLFLGAGNTTEAASLPKEFFATNY

Ligand information

• Ligand ID: DL4
• InChI: InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1
• InChIKey: PSXQJZDFWDKBIP-MNVVPKPGSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
  CACTVS 3.341: C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
  OpenEye OEToolkits 1.5.0: C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
  ACDLabs 10.04: O=C(O)C(C)CCCC(C)C2CCC1C4C(CCC12C)C3(C(=CC(=O)CC3)CC4)C
  CACTVS 3.341: C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• Formula: C27 H42 O3
• Name: (14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid
• ChEMBL: CHEMBL1232254
• ZINC: ZINC000058631607
• PDB chain: 3gyt Chain A Residue 100

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3gyt Identification of the nuclear receptor DAF-12 as a therapeutic target in parasitic nematodes.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): M559 I561 T562 T597 R599 G600 T613 F626 Q637
• Binding residue (residue number reindexed from 1): M48 I50 T51 T86 R88 G89 T102 F115 Q126
• Annotation score: 1

External links

• PDB: RCSB:3gyt, PDBe:3gyt, PDBj:3gyt
• PDBsum: 3gyt
• PubMed: 19497877
• UniProt: Q9XZJ5