Structure of PDB 3up3 Chain A Binding Site BS02

Receptor Information
>3up3 Chain A (length=242) Species: 53326 (Ancylostoma ceylanicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYQLNAAELQALDLIQEAFKGMNDPMEQGRQATSFLKNEKSPADIMNIMD
VTMRRFVKMAKRLPAFNDLSQDGKFALLKGGMIEMLTVRGVRRFDSSSGS
WTTPTLGESSEVSINMFDQLNADVRSEQKMRFLQFFKIFHEDIRSNDLVI
SMIMLIVLFSPRDSITDPEDRRIIARHHEQFSALLNRYLESLYGDDAHQL
NEQLPTALRMLREISASSGMLFLGTVNTSEAEPLPREFFKVE
Ligand information
Ligand IDXCA
InChIInChI=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/h8,16-18,21-24,28H,5-7,9-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyNIQOQQMAUFLELB-KMPPVSSLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 12.01O=C(O)C(C)CCCC(C)C4CCC3C1C(C2(C(=CC1)C=C(O)CC2)C)CCC34C
OpenEye OEToolkits 1.7.6CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(=C4)O)C)C
OpenEye OEToolkits 1.7.6C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)O)C)C
CACTVS 3.370C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[CH]3CC=C4C=C(O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H42 O3
Name(8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid;
(25S)-cholestenoic acid
ChEMBL
DrugBank
ZINCZINC000118913120
PDB chain3up3 Chain A Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3up3 Structural Conservation of Ligand Binding Reveals a Bile Acid-like Signaling Pathway in Nematodes.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		V494 T495 L529 T530 R532 T546 I657 S661
Binding residue
(residue number reindexed from 1)		V51 T52 L86 T87 R89 T103 I214 S218
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000978 RNA polymerase II cis-regulatory region sequence-specific DNA binding
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
GO:0046872 metal ion binding
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0030154 cell differentiation
GO:0030522 intracellular receptor signaling pathway
GO:0045944 positive regulation of transcription by RNA polymerase II
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3up3, PDBe:3up3, PDBj:3up3
PDBsum3up3
PubMed22170062
UniProtH0USY8

[Back to BioLiP]