Structure of PDB 3b0w Chain A Binding Site BS01

Receptor Information
>3b0w Chain A (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMW
EMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVR
MCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSE
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILA
KLPPKGKLRSLCSQH
Ligand information
Ligand IDDGX
InChIInChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
InChIKeyLTMHDMANZUZIPE-PUGKRICDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1OCC(=C1)C2CCC8(O)C2(C)C(O)CC7C8CCC6CC(OC5OC(C(OC4OC(C(OC3OC(C)C(O)C(O)C3)C(O)C4)C)C(O)C5)C)CCC67C
CACTVS 3.370C[CH]1O[CH](C[CH](O)[CH]1O)O[CH]2[CH](O)C[CH](O[CH]2C)O[CH]3[CH](O)C[CH](O[CH]3C)O[CH]4CC[C]5(C)[CH](CC[CH]6[CH]5C[CH](O)[C]7(C)[CH](CC[C]67O)C8=CC(=O)OC8)C4
CACTVS 3.370C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4
OpenEye OEToolkits 1.7.2CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
OpenEye OEToolkits 1.7.2C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
FormulaC41 H64 O14
NameDIGOXIN
ChEMBLCHEMBL1751
DrugBankDB00390
ZINCZINC000242548690
PDB chain3b0w Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b0w Structural Basis of Digoxin That Antagonizes ROR{gamma}t Receptor Activity and Suppresses Th17 Cell Differentiation and Interleukin (IL)-17 Production
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L287 C320 M365 A368 F377 F388 H479
Binding residue
(residue number reindexed from 1)		L23 C56 M101 A104 F113 F124 H215
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.70,IC50=2uM
BindingDB: IC50=2000nM,Kd=109nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3b0w, PDBe:3b0w, PDBj:3b0w
PDBsum3b0w
PubMed21733845
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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