Structure of PDB 6w9k Chain A Binding Site BS02

Receptor Information
>6w9k Chain A (length=249) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APTLISLLEVIEPEVLYSGYDSTLPDTSTRLMSTLNRLGGRQVVSAVKWA
KALPGFRNLHLDDQMTLLQYSWMSLMAFSLGWRSYKQSNGNMLCFAPDLV
INEERMQLPYMYDQCQQMLKISSEFVRLQVSYDEYLCMKVLLLLSTVPKD
GLKSQAVFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEM
VGGLLQFCFYTFVNKSLSVEFPEMLAEIISNQLPKFKAGSVKPLLFHQK
Ligand information
Ligand IDTUA
InChIInChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKeyOIGNJSKKLXVSLS-VWUMJDOOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
ACDLabs 12.01C2=CC(=O)C=C3CCC1C4C(CC(C1C23C)O)(C(CC4)(O)C(CO)=O)C
OpenEye OEToolkits 2.0.7CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O
CACTVS 3.385C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(=O)CO
CACTVS 3.385C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
FormulaC21 H28 O5
Nameprednisolone;
(11alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione
ChEMBLCHEMBL131
DrugBankDB00860
ZINCZINC000003833821
PDB chain6w9k Chain A Residue 301 [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]
PDB6w9k Disruption of a key ligand-H-bond network drives dissociative properties in vamorolone for Duchenne muscular dystrophy treatment.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		M29 L32 N33 Q39 M70 M73 F92 Q111 F204 C205 T208
Binding residue
(residue number reindexed from 1)		M32 L35 N36 Q42 M73 M76 F95 Q114 F207 C208 T211
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6w9k, PDBe:6w9k, PDBj:6w9k
PDBsum6w9k
PubMed32917814
UniProtA0A1X8XLE9

[Back to BioLiP]