3RLL: T877A androgen receptor ligand binding domain

Crystal structure of the T877A androgen receptor ligand binding domain in complex with (S)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-(4-cyanonaphthalen-1-yloxy)-2-hydroxy-2-methylpropanamide. Determined by X-ray diffraction at 1.7 Å resolution. Released 4 May 2011.

Method: X-ray diffraction
Resolution: 1.7 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,080
Mol. weight: 29.23 kDa
Ligands: RLL
Released: 4 May 2011

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

Secondary structure: helices and β-sheets

3RLL 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	673-680	8
α-helix	694-695	2
α-helix	697-719	23
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	801-811	11
β-strand	815-817	3	2
α-helix	824-842	19
α-helix	853-882	30
α-helix	884-886	3
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	247	Homo sapiens	P10275 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>3RLL_1 Androgen receptor (chains A)
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHV
DDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHL
SQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPT
SCSRRFYQLTKLLDSVQPIARELHQFAFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGK
VKPIYFH

Ligands and cofactors

ID	Name	Formula	Copies
RLL	(2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hy…	C23 H16 F3 N3 O3	1

Primary citation

Unexpected binding orientation of bulky-B-ring anti-androgens and implications for future drug targets. Duke, C.B., Jones, A., Bohl, C.E. et al. J Med Chem (2011) 54:3973-3976. DOI 10.1021/jm2000097 · 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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