2PNU: Human androgen receptor ligand-binding domain

Crystal structure of human androgen receptor ligand-binding domain in complex with EM-5744. Determined by X-ray diffraction at 1.65 Å resolution. Released 11 Sept 2007.

Method: X-ray diffraction
Resolution: 1.65 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,353
Mol. weight: 31.89 kDa
Ligands: ENM, DTT
Released: 11 Sept 2007

Explore 2PNU in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

2PNU contains 12 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: 12 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	851-887	37
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	266	Homo sapiens	P10275 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>2PNU_1 Androgen receptor (chains A)
ETTQKLTVSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLV
HVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEY
RMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMN
YIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPE
MMAEIISVQVPKILSGKVKPIYFHTQ

Ligands and cofactors

ID	Name	Formula	Copies
ENM	(5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-difluorobenzyl)oxy]ethyl}-17-hydroxy-10-…	C27 H36 F2 O3	1
DTT	2,3-dihydroxy-1,4-dithiobutane	C4 H10 O2 S2	1

Water and common crystallization additives (SO4, MES) are not listed.

Primary citation

Structural Characterization of the Human Androgen Receptor Ligand-binding Domain Complexed with EM5744, a Rationally Designed Steroidal Ligand Bearing a Bulky Chain Directed toward Helix 12. Cantin, L., Faucher, F., Couture, J.F. et al. J Biol Chem (2007) 282:30910-30919. DOI 10.1074/jbc.M705524200 · 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
3B66 1.65 Å, Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-21

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