Structure of PDB 6dxk Chain B Binding Site BS01

Receptor Information

>6dxk Chain B (length=248) Species: 9606 (Homo sapiens)

PTLVSALETIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAK
AIPGFRNLHLDDQMTLLQYSWMYLMAFALGWRSYRQSSANLLCFAPDLII
NEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDG
LKSQALFDAIRMTYIKELGKAIVKREGNSSQNSQRFYQLTKLLDSMHEVV
ENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK

Ligand information

• Ligand ID: HJ4
• InChI: InChI=1S/C32H41NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,26-28,35H,9,12-16,20H2,1-6H3/t26-,27+,28-,31-,32+/m0/s1
• InChIKey: MKYOYWSMPLRHDW-SSKMXYOESA-N
• SMILES:
  CACTVS 3.385: CN(C)c1ccc(cc1)[CH]2C[C]3(C)[CH](CC[C]3(O)C#CC(C)(C)C)[CH]4CCC5=CC(=O)CCC5=C24
  ACDLabs 12.01: C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC(C)(C)C)C)c5ccc(cc5)N(C)C)=O
  OpenEye OEToolkits 2.0.6: CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C#CC(C)(C)C)O)c5ccc(cc5)N(C)C
  OpenEye OEToolkits 2.0.6: C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#CC(C)(C)C)O)c5ccc(cc5)N(C)C
  CACTVS 3.385: CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C24
• Formula: C32 H41 N O2
• Name: (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
• ChEMBL: CHEMBL4163069
• PDB chain: 6dxk Chain B Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6dxk Discovery of a Potent and Selective Steroidal Glucocorticoid Receptor Antagonist (ORIC-101).
• Resolution: 3.05 Å
• Binding residue (original residue number in PDB): L566 G567 Q570 M604 F623 C736
• Binding residue (residue number reindexed from 1): L37 G38 Q41 M75 F94 C207
• Annotation score: 1
• Binding affinity: BindingDB: IC50=15nM,EC50=>2500nM

External links

• PDB: RCSB:6dxk, PDBe:6dxk, PDBj:6dxk
• PDBsum: 6dxk
• PubMed: 30091920
• UniProt: P04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)