Structure of PDB 8ffv Chain C Binding Site BS01

Receptor Information
>8ffv 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 chain8ffv 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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PDB8ffv Cryo-EM reveals how Hsp90 and FKBP immunophilins co-regulate the glucocorticoid receptor
Resolution3.01 Å
Binding residue
(original residue number in PDB)		L566 G567 Q570 M604 F623 C736
Binding residue
(residue number reindexed from 1)		L48 G49 Q52 M86 F105 C218
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:8ffv, PDBe:8ffv, PDBj:8ffv
PDBsum8ffv
PubMed37945740
UniProtP04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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