5V8Q: Androgen receptor

Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs): Part III. Determined by X-ray diffraction at 1.44 Å resolution. Released 24 May 2017.

Method: X-ray diffraction
Resolution: 1.44 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,302
Mol. weight: 29.56 kDa
Ligands: 97A
Released: 24 May 2017

Explore 5V8Q in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5V8Q contains 13 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: 13 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	824-841	18
α-helix	849-887	39
α-helix	893-897	5
α-helix	898-902	5
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

>5V8Q_1 Androgen receptor (chains A)
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHV
DDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHL
SQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACARKNPT
SCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGK
VKPIYFHTQ

Ligands and cofactors

ID	Name	Formula	Copies
97A	4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitr…	C14 H13 F3 N2 O2	1

Water and common crystallization additives (GOL) are not listed.

Primary citation

Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs) Part III: Discovery of 4-(5-oxopyrrolidine-1-yl)benzonitrile derivative 2f as a clinical candidate. Aikawa, K., Asano, M., Ono, K. et al. Bioorg Med Chem (2017) 25:3330-3349. DOI 10.1016/j.bmc.2017.04.018 · 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
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
3B66 1.65 Å, Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-21

Browse structure collections

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