What question did this study set out to answer?

To identify the molecular and structural determinants governing ligand selectivity and binding affinity within the human androgen receptor ligand-binding domain.

April 26, 2006Protein ScienceOpen Access

Comparison of crystal structures of human androgen receptor ligand‐binding domain complexed with various agonists reveals molecular determinants responsible for binding affinity

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To identify the molecular and structural determinants governing ligand selectivity and binding affinity within the human androgen receptor ligand-binding domain.
Determined high-resolution crystal structures of the human androgen receptor ligand-binding domain complexed with testosterone (1.64 Å), dihydrotestosterone (1.90 Å), and tetrahydrogestrinone (1.75 Å).
Evaluated ligand-receptor interaction energy and binding pocket geometry using computational modeling.
Flexible residues buried within the ligand-binding pocket reorient to accommodate distinct steroid structures.
Tetrahydrogestrinone establishes more van der Waals contacts with the receptor than natural androgens, correlating with its higher binding affinity.
Differences in the geometry of electrostatic interactions at both steroid extremities account for the higher binding affinity of dihydrotestosterone relative to testosterone.

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Implication

Crystallographic analysis reveals structural determinants of agonist binding affinity in human androgen receptors, highlighting key interactions for rational drug design.

Cite This Study

Jesus-Tran et al. (2006) studied this question.

synapsesocial.com/papers/6a6f6e5fa7fbea1e4407bdc7 https://doi.org/10.1110/ps.051905906

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Implication

Crystallographic analysis reveals structural determinants of agonist binding affinity in human androgen receptors, highlighting key interactions for rational drug design.

Comparison of crystal structures of human androgen receptor ligand‐binding domain complexed with various agonists reveals molecular determinants responsible for binding affinity

Key Points

Discussion

Implication

Cite This Study

Comparison of crystal structures of human androgen receptor ligand‐binding domain complexed with various agonists reveals molecular determinants responsible for binding affinity

Key Points

Discussion

Implication

Cite This Study

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