3c1k: Difference between revisions

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Revision as of 05:30, 31 March 2008

File:3c1k.jpg

, resolution 1.84Å

Sites:

Ligands:

,

Activity:

Thrombin, with EC number 3.4.21.5

Resources:

FirstGlance, OCA, PDBsum, RCSB

Coordinates:

save as pdb, mmCIF, xml

Crystal structure of thrombin in complex with inhibitor 15

OverviewOverview

Guided by X-ray crystallography of thrombin-inhibitor complexes and molecular modeling, alkylation of the N1 nitrogen of the imidazole P1 ligand of the pyridinoneacetamide thrombin inhibitor 1 with various acetamide moieties furnished inhibitors with significantly improved thrombin potency, trypsin selectivity, functional in vitro anticoagulant potency and in vivo antithrombotic efficacy. In the pyrazinoneacetamide series, oral bioavailability was also improved.

About this StructureAbout this Structure

3C1K is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.

ReferenceReference

Structure-based design of novel groups for use in the P1 position of thrombin inhibitor scaffolds. Part 2: N-acetamidoimidazoles., Isaacs RC, Solinsky MG, Cutrona KJ, Newton CL, Naylor-Olsen AM, McMasters DR, Krueger JA, Lewis SD, Lucas BJ, Kuo LC, Yan Y, Lynch JJ, Lyle EA, Bioorg Med Chem Lett. 2008 Mar 15;18(6):2062-6. Epub 2008 Jan 30. PMID:18291642

Page seeded by OCA on Mon Mar 31 05:30:08 2008

Proteopedia Page Contributors and Editors (what is this?)Proteopedia Page Contributors and Editors (what is this?)

OCA

@@ Line 4: / Line 4: @@
 |PDB= 3c1k |SIZE=350|CAPTION= <scene name='initialview01'>3c1k</scene>, resolution 1.84&Aring;
 |SITE= <scene name='pdbsite=AC1:T15+Binding+Site+For+Residue+A+403'>AC1</scene>
-|LIGAND= <scene name='pdbligand=T15:'>T15</scene>
+|LIGAND= <scene name='pdbligand=T15:2-{3-[(BENZYLSULFONYL)AMINO]-6-METHYL-2-OXOPYRIDIN-1(2H)-YL}-N-({1-[2-(TERT-BUTYLAMINO)-2-OXOETHYL]-4-METHYL-1H-IMIDAZOL-5-YL}METHYL)ACETAMIDE'>T15</scene>, <scene name='pdbligand=TYS:SULFONATED+TYROSINE'>TYS</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]
+|ACTIVITY= <span class='plainlinks'>[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] </span>
 |GENE=
+|DOMAIN=
+|RELATEDENTRY=
+|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3c1k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3c1k OCA], [http://www.ebi.ac.uk/pdbsum/3c1k PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=3c1k RCSB]</span>
 }}
@@ Line 24: / Line 27: @@
 [[Category: Thrombin]]
 [[Category: Yan, Y.]]
-[[Category: T15]]
 [[Category: acute phase]]
 [[Category: blood coagulation]]
@@ Line 46: / Line 48: @@
 [[Category: zymogen]]
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 19:02:14 2008''
+''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 05:30:08 2008''