Structure of PDB 8ffw Chain C Binding Site BS01

Receptor Information
>8ffw Chain C (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGG
RQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSA
NLLCFAPDLIINEQRMTLPCMYDQCKHMLYVSSELHRLQVSYEEYLCMKT
LLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQL
TKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGN
IKKLLFHQK
Ligand information
Ligand IDDEX
InChIInChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
InChIKeyUREBDLICKHMUKA-CXSFZGCWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]2(C)[C]1(O)C(=O)CO
CACTVS 3.341C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
ACDLabs 10.04O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=O)C=C1)CCC4C2CC3C)C)C
OpenEye OEToolkits 1.5.0CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
FormulaC22 H29 F O5
NameDEXAMETHASONE;
9A-FLUORO-16BETA-METHYLPREDNISOLONE
ChEMBLCHEMBL384467
DrugBankDB01234
ZINCZINC000003875332
PDB chain8ffw Chain C Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ffw Cryo-EM reveals how Hsp90 and FKBP immunophilins co-regulate the glucocorticoid receptor
Resolution3.23 Å
Binding residue
(original residue number in PDB)		M604 L608 F623 C638 T739 F740
Binding residue
(residue number reindexed from 1)		M86 L90 F105 C120 T221 F222
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003700 DNA-binding transcription factor activity
GO:0008270 zinc ion binding
GO:0043565 sequence-specific DNA binding
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8ffw, PDBe:8ffw, PDBj:8ffw
PDBsum8ffw
PubMed37945740
UniProtP04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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