Structure of PDB 6w9l Chain A Binding Site BS02

Receptor Information
>6w9l 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]
FPTLISLLEVIEPEVLYSGYDSTLPDTSTRLMSTLNRLGGRQVVSAVKWA
KALPGFRNLHLDDQMTLLQYSWMSLMAFSLGWRSYKQSNGNMLCFAPDLV
INEERMQLPYMYDQCQQMLKISSEFVRLQVSYDEYLCMKVLLLLSTVPKD
GLKSQAVFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEM
VGGLLQFCFYTFVNKSLSVEFPEMLAEIISNQLPKFKAGSVKPLLFHQK
Ligand information
Ligand IDTUS
InChIInChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3/t15-,16-,17-,19+,20+,21-,22-,23+/m0/s1
InChIKeyKENSGCYKTRNIST-RVUAFKSESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=N[C]2([CH](C[CH]3[CH]4CCC5=CC(=O)C=C[C]5(C)[CH]4[CH](O)C[C]23C)O1)C(=O)CO
ACDLabs 12.01C23(C4C(CC1(C5(C(CC1C4CCC2=CC(C=C3)=O)OC(C)=N5)C(CO)=O)C)O)C
OpenEye OEToolkits 2.0.7CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)CO
OpenEye OEToolkits 2.0.7CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)CO
CACTVS 3.385CC1=N[C@@]2([C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)O1)C(=O)CO
FormulaC23 H29 N O5
Name(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one
ChEMBLCHEMBL5315131
DrugBank
ZINCZINC000022056037
PDB chain6w9l 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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PDB6w9l Disruption of a key ligand-H-bond network drives dissociative properties in vamorolone for Duchenne muscular dystrophy treatment.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		M29 L32 N33 Q39 M70 M73 F92 M108 Q111 M115 F204 C205 T208
Binding residue
(residue number reindexed from 1)		M32 L35 N36 Q42 M73 M76 F95 M111 Q114 M118 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
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Biological Process
External links
PDB RCSB:6w9l, PDBe:6w9l, PDBj:6w9l
PDBsum6w9l
PubMed32917814
UniProtA0A1X8XLE9

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