Structure of PDB 5ufs Chain A Binding Site BS02

Receptor Information
>5ufs Chain A (length=248) Species: 32644 (unidentified) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APTLISLLEVIEPEVLYSGYDSTLPDTSTRLMSTLNRLGGRQVVSAVKWA
KALPGFRNLHLDDQMTLLQYSWMSLMAFSLGWRSYKQSNGNMLCFAPDLV
INEERMQLPYMYDQCQQMLKISSEFVRLQVSYDEYLCMKVLLLLSTVPKD
GLKSQAVFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEM
VGGLLQFCFYTFVNKSLSVEFPEMLAEIISNQLPKFKAGSVKPLLFHQ
Ligand information
Ligand ID1TA
InChIInChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
InChIKeyYNDXUCZADRHECN-JNQJZLCISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O
CACTVS 3.385CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
CACTVS 3.385CC1(C)O[CH]2C[CH]3[CH]4CCC5=CC(=O)C=C[C]5(C)[C]4(F)[CH](O)C[C]3(C)[C]2(O1)C(=O)CO
ACDLabs 12.01C1(=O)C=CC2(C)C(=C1)CCC3C2(C(O)CC4(C)C3CC5C4(C(CO)=O)OC(C)(C)O5)F
OpenEye OEToolkits 2.0.6CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C
FormulaC24 H31 F O6
NameTriamcinolone acetonide;
(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
ChEMBLCHEMBL1504
DrugBank
ZINCZINC000003875481
PDB chain5ufs Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ufs Structural Analysis of the Glucocorticoid Receptor Ligand-Binding Domain in Complex with Triamcinolone Acetonide and a Fragment of the Atypical Coregulator, Small Heterodimer Partner.
Resolution2.118 Å
Binding residue
(original residue number in PDB)		M29 L32 N33 Q39 M70 M73 F92 M108 Q111 F204 T208
Binding residue
(residue number reindexed from 1)		M32 L35 N36 Q42 M73 M76 F95 M111 Q114 F207 T211
Annotation score1
Binding affinityMOAD: Ki=3.2nM
PDBbind-CN: -logKd/Ki=8.49,Ki=3.2nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
GO:0034056 estrogen response element binding
Biological Process
GO:0006357 regulation of transcription by RNA polymerase II
GO:0030518 nuclear receptor-mediated steroid hormone signaling pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:5ufs, PDBe:5ufs, PDBj:5ufs
PDBsum5ufs
PubMed28396564
UniProtA0A1X8XLE9

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