Structure of PDB 6w9m Chain A Binding Site BS02

Receptor Information
>6w9m Chain A (length=251) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEFPTLISLLEVIEPEVLYSGYDSTLPDTSTRLMSTLNRLGGRQVVSAVK
WAKALPGFRNLHLDDQMTLLQYSWMSLMAFSLGWRSYKQSNGNMLCFAPD
LVINEERMQLPYMYDQCQQMLKISSEFVRLQVSYDEYLCMKVLLLLSTVP
KDGLKSQAVFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMH
EMVGGLLQFCFYTFVNKSLSVEFPEMLAEIISNQLPKFKAGSVKPLLFHQ
K
Ligand information
Ligand IDTUV
InChIInChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18-,20+,21+,22+/m1/s1
InChIKeyZYTXTXAMMDTYDQ-YDOWFDMNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)C3=CC[C]2(C)[C]1(O)C(=O)CO
CACTVS 3.385C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@]1(C(=O)CO)O)C)C
ACDLabs 12.01C12(C)C=CC(=O)C=C1CCC4C2=CCC3(C)C(C(CO)=O)(C(CC34)C)O
OpenEye OEToolkits 2.0.7CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1(C(=O)CO)O)C)C
FormulaC22 H28 O4
Namevamorolone;
(8alpha,14beta,16alpha,17alpha)-17,21-dihydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione
ChEMBL
DrugBank
ZINCZINC000071257352
PDB chain6w9m 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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PDB6w9m Disruption of a key ligand-H-bond network drives dissociative properties in vamorolone for Duchenne muscular dystrophy treatment.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		M29 L32 N33 Q39 M70 M73 F92 Q111 C205 T208
Binding residue
(residue number reindexed from 1)		M34 L37 N38 Q44 M75 M78 F97 Q116 C210 T213
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6w9m, PDBe:6w9m, PDBj:6w9m
PDBsum6w9m
PubMed32917814
UniProtA0A1X8XLE9

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