3B66: Androgen receptor ligand binding domain

Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-21. Determined by X-ray diffraction at 1.65 Å resolution. Released 9 Sept 2008.

Method: X-ray diffraction
Resolution: 1.65 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,205
Mol. weight: 29.46 kDa
Ligands: B66
Released: 9 Sept 2008

Explore 3B66 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3B66 contains 14 α-helices and 4 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 14 helices, 4 β-strands

Element	Residues	Length	Sheet
α-helix	672-680	9
α-helix	694-695	2
α-helix	697-720	24
α-helix	725-727	3
α-helix	730-757	28
β-strand	762-765	4	1
β-strand	768-770	3	1
α-helix	772-777	6
α-helix	781-796	16
α-helix	801-812	12
β-strand	815-817	3	2
α-helix	824-843	20
α-helix	849-882	34
α-helix	884-887	4
α-helix	889-892	4
α-helix	893-901	9
α-helix	903-907	5
β-strand	911-913	3	2

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Androgen receptor	A	protein	249	Homo sapiens	P10275 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>3B66_1 Androgen receptor (chains A)
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHV
DDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHL
SQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPT
SCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGK
VKPIYFHTQ

Ligands and cofactors

ID	Name	Formula	Copies
B66	4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoro…	C18 H16 F3 N3 O5	1

Primary citation

Effect of B-ring substitution pattern on binding mode of propionamide selective androgen receptor modulators. Bohl, C.E., Wu, Z., Chen, J. et al. Bioorg Med Chem Lett (2008) 18:5567-5570. DOI 10.1016/j.bmcl.2008.09.002 · PubMed

Other PDB entries of the same protein (UniProt P10275 (AlphaFold model), which also has an AlphaFold model), best resolution first:

8E1A 1.2 Å, Structure-based study to overcome cross-reactivity of novel androgen receptor inhibitors
7ZTZ 1.4 Å, Crystal structure of mutant AR-LBD (Y764C) bound to dihydrotestosterone
4OHA 1.42 Å, Crystal structure of T877A-AR-LBD bound with co-regulator peptide
5V8Q 1.44 Å, Synthesis and biological evaluation of novel selective androgen receptor modulators…
2AX6 1.5 Å, Crystal Structure Of The Androgen Receptor Ligand Binding Domain T877A Mutant In Complex…
3L3X 1.55 Å, Crystal structure of DHT-bound androgen receptor in complex with the first motif of…
8FH0 1.59 Å, Crystal structure of mutant Androgen Receptor ligand binding domain H875Y/F877L/T878A…
8FH2 1.59 Å, Crystal structure of mutant Androgen Receptor ligand binding domain L702H/H875Y with DHT
8FGZ 1.61 Å, Crystal structure of mutant Androgen Receptor ligand binding domain L702H/H875Y/F877L…
2AM9 1.64 Å, Crystal structure of human androgen receptor ligand binding domain in complex with…
2AX9 1.65 Å, Crystal Structure Of The Androgen Receptor Ligand Binding Domain In Complex With R-3
2PNU 1.65 Å, Crystal structure of human androgen receptor ligand-binding domain in complex with EM-5744

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