WO2011033322A3 - Crystal structure - Google Patents

Crystal structure Download PDF

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Publication number
WO2011033322A3
WO2011033322A3 PCT/GB2011/000021 GB2011000021W WO2011033322A3 WO 2011033322 A3 WO2011033322 A3 WO 2011033322A3 GB 2011000021 W GB2011000021 W GB 2011000021W WO 2011033322 A3 WO2011033322 A3 WO 2011033322A3
Authority
WO
WIPO (PCT)
Prior art keywords
adenosine
receptor
coordinates
structural representation
predicting
Prior art date
Application number
PCT/GB2011/000021
Other languages
French (fr)
Other versions
WO2011033322A2 (en
Inventor
Andrew Stephen DORÉ
Nathan Jacob Robertson
Benjamin Gerald Tehan
Fiona Hamilton Marshall
Original Assignee
Heptares Therapeutics Ltd
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Heptares Therapeutics Ltd filed Critical Heptares Therapeutics Ltd
Priority to PCT/GB2011/000021 priority Critical patent/WO2011033322A2/en
Publication of WO2011033322A2 publication Critical patent/WO2011033322A2/en
Publication of WO2011033322A3 publication Critical patent/WO2011033322A3/en

Links

Classifications

    • C—CHEMISTRY; METALLURGY
    • C07—ORGANIC CHEMISTRY
    • C07K—PEPTIDES
    • C07K14/00—Peptides having more than 20 amino acids; Gastrins; Somatostatins; Melanotropins; Derivatives thereof
    • C07K14/435—Peptides having more than 20 amino acids; Gastrins; Somatostatins; Melanotropins; Derivatives thereof from animals; from humans
    • C07K14/705—Receptors; Cell surface antigens; Cell surface determinants
    • C07K14/72—Receptors; Cell surface antigens; Cell surface determinants for hormones
    • C07K14/723—G protein coupled receptor, e.g. TSHR-thyrotropin-receptor, LH/hCG receptor, FSH receptor
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
    • G16B15/20—Protein or domain folding
    • C—CHEMISTRY; METALLURGY
    • C07—ORGANIC CHEMISTRY
    • C07K—PEPTIDES
    • C07K14/00—Peptides having more than 20 amino acids; Gastrins; Somatostatins; Melanotropins; Derivatives thereof
    • C07K14/435—Peptides having more than 20 amino acids; Gastrins; Somatostatins; Melanotropins; Derivatives thereof from animals; from humans
    • C07K14/705—Receptors; Cell surface antigens; Cell surface determinants
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B30/00—ICT specially adapted for sequence analysis involving nucleotides or amino acids
    • G16B30/10—Sequence alignment; Homology search
    • C—CHEMISTRY; METALLURGY
    • C07—ORGANIC CHEMISTRY
    • C07K—PEPTIDES
    • C07K2299/00—Coordinates from 3D structures of peptides, e.g. proteins or enzymes
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B30/00—ICT specially adapted for sequence analysis involving nucleotides or amino acids

Landscapes

  • Life Sciences & Earth Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Chemical & Material Sciences (AREA)
  • Physics & Mathematics (AREA)
  • General Health & Medical Sciences (AREA)
  • Biophysics (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Theoretical Computer Science (AREA)
  • Proteomics, Peptides & Aminoacids (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • Engineering & Computer Science (AREA)
  • Medical Informatics (AREA)
  • Organic Chemistry (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Cell Biology (AREA)
  • Analytical Chemistry (AREA)
  • Immunology (AREA)
  • Toxicology (AREA)
  • Zoology (AREA)
  • Gastroenterology & Hepatology (AREA)
  • Biochemistry (AREA)
  • Genetics & Genomics (AREA)
  • Medicinal Chemistry (AREA)
  • Molecular Biology (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Endocrinology (AREA)
  • Peptides Or Proteins (AREA)

Abstract

The invention provides a method of predicting a three dimensional structural representation of a target protein of unknown structure, or part thereof, comprising: providing the coordinates of lhe adenosine A2A receptor structure listed in Table (i) or Table (ii), optionally varied by a root mean square deviation of residue backbone atoms of not more than 1.285 A, or selected coordinates thereof; and predicting the three-dimensional structural representation of the target protein, or part thereof, by modelling the structural representation on all or the selected coordinates of the adenosine A2A receptor. The invention also provides the use of the adenosine A2A receptor coordinates to select or design one or more binding partners of adenosine A2A receptor.
PCT/GB2011/000021 2011-01-07 2011-01-07 Crystal structure WO2011033322A2 (en)

Priority Applications (1)

Application Number Priority Date Filing Date Title
PCT/GB2011/000021 WO2011033322A2 (en) 2011-01-07 2011-01-07 Crystal structure

Applications Claiming Priority (1)

Application Number Priority Date Filing Date Title
PCT/GB2011/000021 WO2011033322A2 (en) 2011-01-07 2011-01-07 Crystal structure

Publications (2)

Publication Number Publication Date
WO2011033322A2 WO2011033322A2 (en) 2011-03-24
WO2011033322A3 true WO2011033322A3 (en) 2012-01-05

Family

ID=43759107

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/GB2011/000021 WO2011033322A2 (en) 2011-01-07 2011-01-07 Crystal structure

Country Status (1)

Country Link
WO (1) WO2011033322A2 (en)

Families Citing this family (4)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO2012137012A1 (en) 2011-04-06 2012-10-11 Heptares Therapeutics Ltd Crystal structure of an a2a adenosine receptor
KR101329773B1 (en) 2011-12-23 2013-11-15 한국기초과학지원연구원 Crystallization method for recombinant variable lymphocyte receptors of jawless vertebrates
US10287349B2 (en) 2014-10-31 2019-05-14 Abilita Bio, Inc. Modified membrane spanning proteins and methods for the preparation and use thereof
CN109415445A (en) 2016-05-04 2019-03-01 阿比利塔生物公司 It is used to prepare the method and platform of membrane-spanning proteins

Citations (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO2008068534A2 (en) * 2008-03-05 2008-06-12 Heptares Therapeutics Limited Crystal structure of a betal -adremergi c receptor and uses thereof
WO2009081136A2 (en) * 2007-12-20 2009-07-02 Heptares Therapeutics Limited Screening
WO2010040003A2 (en) * 2008-10-01 2010-04-08 The Scripps Research Institute Human a2a adenosine receptor crystals and uses thereof

Patent Citations (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO2009081136A2 (en) * 2007-12-20 2009-07-02 Heptares Therapeutics Limited Screening
WO2008068534A2 (en) * 2008-03-05 2008-06-12 Heptares Therapeutics Limited Crystal structure of a betal -adremergi c receptor and uses thereof
WO2010040003A2 (en) * 2008-10-01 2010-04-08 The Scripps Research Institute Human a2a adenosine receptor crystals and uses thereof

Non-Patent Citations (7)

* Cited by examiner, † Cited by third party
Title
FARAG F SHERBINY ET AL: "Homology modelling of the human adenosine A2B receptor based on X-ray structures of bovine rhodopsin, the Î2-adrenergic receptor and the human adenosine A2A receptor", JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, KLUWER ACADEMIC PUBLISHERS, DO, vol. 23, no. 11, 10 September 2009 (2009-09-10), pages 807 - 828, XP019770099, ISSN: 1573-4951, DOI: 10.1007/S10822-009-9299-7 *
GUILLAUME LEBON ET AL: "Thermostabilisation of an Agonist-Bound Conformation of the Human Adenosine A2A Receptor", JOURNAL OF MOLECULAR BIOLOGY, vol. 409, no. 3, 1 June 2011 (2011-06-01), pages 298 - 310, XP055004363, ISSN: 0022-2836, DOI: 10.1016/j.jmb.2011.03.075 *
JAAKOLA V P ET AL: "The crystallographic structure of the human adenosine A2A receptor in a high-affinity antagonist-bound state: implications for GPCR drug screening and design", CURRENT OPINION IN STRUCTURAL BIOLOGY, ELSEVIER LTD, GB, vol. 20, no. 4, 1 August 2010 (2010-08-01), pages 401 - 414, XP027234401, ISSN: 0959-440X, [retrieved on 20100609] *
V.-P. JAAKOLA ET AL: "Ligand Binding and Subtype Selectivity of the Human A2A Adenosine Receptor: IDENTIFICATION AND CHARACTERIZATION OF ESSENTIAL AMINO ACID RESIDUES", JOURNAL OF BIOLOGICAL CHEMISTRY, vol. 285, no. 17, 23 April 2010 (2010-04-23), pages 13032 - 13044, XP055004445, ISSN: 0021-9258, DOI: 10.1074/jbc.M109.096974 *
V.-P. JAAKOLA ET AL: "The 2.6 Angstrom Crystal Structure of a Human A2A Adenosine Receptor Bound to an Antagonist", SCIENCE, vol. 322, no. 5905, 21 November 2008 (2008-11-21), pages 1211 - 1217, XP055004447, ISSN: 0036-8075, DOI: 10.1126/science.1164772 *
VSEVOLOD KATRITCH ET AL: "GPCR 3D homology models for ligand screening: Lessons learned from blind predictions of adenosine A2a receptor complex", PROTEINS: STRUCTURE, FUNCTION, AND BIOINFORMATICS, vol. 78, no. 1, 1 January 2010 (2010-01-01), pages 197 - 211, XP055004364, ISSN: 0887-3585, DOI: 10.1002/prot.22507 *
VSEVOLOD KATRITCH ET AL: "Structure-Based Discovery of Novel Chemotypes for Adenosine A 2A Receptor Antagonists", JOURNAL OF MEDICINAL CHEMISTRY, vol. 53, no. 4, 25 February 2010 (2010-02-25), pages 1799 - 1809, XP055004446, ISSN: 0022-2623, DOI: 10.1021/jm901647p *

Also Published As

Publication number Publication date
WO2011033322A2 (en) 2011-03-24

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