1way: Difference between revisions
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[[Image:1way.gif|left|200px]] | [[Image:1way.gif|left|200px]] | ||
'''ACTIVE SITE THROMBIN INHIBITORS''' | {{Structure | ||
|PDB= 1way |SIZE=350|CAPTION= <scene name='initialview01'>1way</scene>, resolution 2.02Å | |||
|SITE= <scene name='pdbsite=AC1:Dms+Binding+Site+For+Chain+B'>AC1</scene> | |||
|LIGAND= <scene name='pdbligand=L02:4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE'>L02</scene> and <scene name='pdbligand=DMS:DIMETHYL SULFOXIDE'>DMS</scene> | |||
|ACTIVITY= [http://en.wikipedia.org/wiki/Thrombin Thrombin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.5 3.4.21.5] | |||
|GENE= | |||
}} | |||
'''ACTIVE SITE THROMBIN INHIBITORS''' | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
1WAY is a [ | 1WAY is a [[Protein complex]] structure of sequences from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1WAY OCA]. | ||
==Reference== | ==Reference== | ||
Fragment-based lead discovery using X-ray crystallography., Hartshorn MJ, Murray CW, Cleasby A, Frederickson M, Tickle IJ, Jhoti H, J Med Chem. 2005 Jan 27;48(2):403-13. PMID:[http:// | Fragment-based lead discovery using X-ray crystallography., Hartshorn MJ, Murray CW, Cleasby A, Frederickson M, Tickle IJ, Jhoti H, J Med Chem. 2005 Jan 27;48(2):403-13. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/15658854 15658854] | ||
[[Category: Homo sapiens]] | [[Category: Homo sapiens]] | ||
[[Category: Protein complex]] | [[Category: Protein complex]] | ||
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[[Category: vitamin k]] | [[Category: vitamin k]] | ||
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 14:54:39 2008'' | ||
Revision as of 15:54, 20 March 2008
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| , resolution 2.02Å | |||||||
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| Sites: | |||||||
| Ligands: | and | ||||||
| Activity: | Thrombin, with EC number 3.4.21.5 | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
ACTIVE SITE THROMBIN INHIBITORS
OverviewOverview
Fragment screening offers an alternative to traditional screening for discovering new leads in drug discovery programs. This paper describes a fragment screening methodology based on high throughput X-ray crystallography. The method is illustrated against five proteins (p38 MAP kinase, CDK2, thrombin, ribonuclease A, and PTP1B). The fragments identified have weak potency (>100 microM) but are efficient binders relative to their size and may therefore represent suitable starting points for evolution to good quality lead compounds. The examples illustrate that a range of molecular interactions (i.e., lipophilic, charge-charge, neutral hydrogen bonds) can drive fragment binding and also that fragments can induce protein movement. We believe that the method has great potential for the discovery of novel lead compounds against a range of targets, and the companion paper illustrates how lead compounds have been identified for p38 MAP kinase starting from fragments such as those described in this paper.
DiseaseDisease
Known diseases associated with this structure: Dysprothrombinemia OMIM:[176930], Hyperprothrombinemia OMIM:[176930], Hypoprothrombinemia OMIM:[176930]
About this StructureAbout this Structure
1WAY is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.
ReferenceReference
Fragment-based lead discovery using X-ray crystallography., Hartshorn MJ, Murray CW, Cleasby A, Frederickson M, Tickle IJ, Jhoti H, J Med Chem. 2005 Jan 27;48(2):403-13. PMID:15658854
Page seeded by OCA on Thu Mar 20 14:54:39 2008
Proteopedia Page Contributors and Editors (what is this?)Proteopedia Page Contributors and Editors (what is this?)
OCA- Pages with broken file links
- Homo sapiens
- Protein complex
- Thrombin
- Cleasby, A.
- Frederickson, M.
- Hartshorn, M J.
- Jhoti, H.
- Murray, C W.
- Tickle, I J.
- DMS
- L02
- Acute phase
- Blood coagulation
- Calcium-binding
- Direct protein sequencing
- Disease mutation
- Gamma-carboxyglutamic acid
- Glycoprotein
- Hydrolase
- Kringle
- Plasma
- Polymorphism
- Protease
- Serine protease
- Vitamin k