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Molecular mechanics simulation of the interaction of estrogen receptor with estrogen regulatory element.

Publication ,  Journal Article
Kothekar, V; Kotwal, A
Published in: Indian journal of biochemistry & biophysics
August 1992

A model for the interaction of 31 amino acid fragment (protein) from DNA binding domain of human estrogen receptor (hER) with a five base pair DNA sequence 5'GGTCA 3' from estrogen regulatory element (ERE) has been obtained using a step-wise procedure based on structural data on model peptides, DNA binding domain of hER, steric constrains imposed by tetrahedral coordination of the Cys sulphurs with zinc ion and classical secondary structural elements. Structure of the protein as well as its complex with DNA is obtained by energy minimization followed by refinement by molecular mechanics. The complex is stabilized by H-bonds between Lys22, Lys26 and Arg27 with DNA bases G2, T3 and T6. Lys22 also made H-bond with the backbone of G2. The backbone of Cys18 H-bonded with N7 of G1. DNA was in distorted B form and showed evidence of protein-induced conformational changes.

Duke Scholars

Published In

Indian journal of biochemistry & biophysics

EISSN

0975-0959

ISSN

0301-1208

Publication Date

August 1992

Volume

29

Issue

4

Start / End Page

322 / 329

Related Subject Headings

  • Regulatory Sequences, Nucleic Acid
  • Receptors, Estrogen
  • Protein Conformation
  • Molecular Sequence Data
  • Humans
  • DNA
  • Biochemistry & Molecular Biology
  • Amino Acid Sequence
  • 3101 Biochemistry and cell biology
  • 0601 Biochemistry and Cell Biology
 

Citation

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Kothekar, V., & Kotwal, A. (1992). Molecular mechanics simulation of the interaction of estrogen receptor with estrogen regulatory element. Indian Journal of Biochemistry & Biophysics, 29(4), 322–329.
Kothekar, V., and A. Kotwal. “Molecular mechanics simulation of the interaction of estrogen receptor with estrogen regulatory element.Indian Journal of Biochemistry & Biophysics 29, no. 4 (August 1992): 322–29.
Kothekar V, Kotwal A. Molecular mechanics simulation of the interaction of estrogen receptor with estrogen regulatory element. Indian journal of biochemistry & biophysics. 1992 Aug;29(4):322–9.
Kothekar, V., and A. Kotwal. “Molecular mechanics simulation of the interaction of estrogen receptor with estrogen regulatory element.Indian Journal of Biochemistry & Biophysics, vol. 29, no. 4, Aug. 1992, pp. 322–29.
Kothekar V, Kotwal A. Molecular mechanics simulation of the interaction of estrogen receptor with estrogen regulatory element. Indian journal of biochemistry & biophysics. 1992 Aug;29(4):322–329.

Published In

Indian journal of biochemistry & biophysics

EISSN

0975-0959

ISSN

0301-1208

Publication Date

August 1992

Volume

29

Issue

4

Start / End Page

322 / 329

Related Subject Headings

  • Regulatory Sequences, Nucleic Acid
  • Receptors, Estrogen
  • Protein Conformation
  • Molecular Sequence Data
  • Humans
  • DNA
  • Biochemistry & Molecular Biology
  • Amino Acid Sequence
  • 3101 Biochemistry and cell biology
  • 0601 Biochemistry and Cell Biology