1u68

From Proteopedia

(Difference between revisions)
Jump to: navigation, search
Line 1: Line 1:
-
[[Image:1u68.gif|left|200px]]<br /><applet load="1u68" size="350" color="white" frame="true" align="right" spinBox="true"
+
[[Image:1u68.gif|left|200px]]
-
caption="1u68, resolution 2.40&Aring;" />
+
 
-
'''DHNA 7,8 DIHYDRONEOPTERIN COMPLEX'''<br />
+
{{Structure
 +
|PDB= 1u68 |SIZE=350|CAPTION= <scene name='initialview01'>1u68</scene>, resolution 2.40&Aring;
 +
|SITE=
 +
|LIGAND= <scene name='pdbligand=NPR:2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE'>NPR</scene>
 +
|ACTIVITY= [http://en.wikipedia.org/wiki/Dihydroneopterin_aldolase Dihydroneopterin aldolase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.1.2.25 4.1.2.25]
 +
|GENE= folB ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1280 Staphylococcus aureus])
 +
}}
 +
 
 +
'''DHNA 7,8 DIHYDRONEOPTERIN COMPLEX'''
 +
 
==Overview==
==Overview==
Line 7: Line 16:
==About this Structure==
==About this Structure==
-
1U68 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Staphylococcus_aureus Staphylococcus aureus] with <scene name='pdbligand=NPR:'>NPR</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. This structure supersedes the now removed PDB entry 1RR5. Active as [http://en.wikipedia.org/wiki/Dihydroneopterin_aldolase Dihydroneopterin aldolase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.1.2.25 4.1.2.25] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1U68 OCA].
+
1U68 is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Staphylococcus_aureus Staphylococcus aureus]. This structure supersedes the now removed PDB entry 1RR5. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1U68 OCA].
==Reference==
==Reference==
-
Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization., Sanders WJ, Nienaber VL, Lerner CG, McCall JO, Merrick SM, Swanson SJ, Harlan JE, Stoll VS, Stamper GF, Betz SF, Condroski KR, Meadows RP, Severin JM, Walter KA, Magdalinos P, Jakob CG, Wagner R, Beutel BA, J Med Chem. 2004 Mar 25;47(7):1709-18. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=15027862 15027862]
+
Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization., Sanders WJ, Nienaber VL, Lerner CG, McCall JO, Merrick SM, Swanson SJ, Harlan JE, Stoll VS, Stamper GF, Betz SF, Condroski KR, Meadows RP, Severin JM, Walter KA, Magdalinos P, Jakob CG, Wagner R, Beutel BA, J Med Chem. 2004 Mar 25;47(7):1709-18. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/15027862 15027862]
[[Category: Dihydroneopterin aldolase]]
[[Category: Dihydroneopterin aldolase]]
[[Category: Single protein]]
[[Category: Single protein]]
Line 37: Line 46:
[[Category: dhna]]
[[Category: dhna]]
-
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 15:20:59 2008''
+
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 14:27:47 2008''

Revision as of 12:27, 20 March 2008

Image:1u68.gif


PDB ID 1u68

Drag the structure with the mouse to rotate
, resolution 2.40Å
Ligands:
Gene: folB (Staphylococcus aureus)
Activity: Dihydroneopterin aldolase, with EC number 4.1.2.25
Coordinates: save as pdb, mmCIF, xml



DHNA 7,8 DIHYDRONEOPTERIN COMPLEX


Overview

Potent inhibitors of 7,8-dihydroneopterin aldolase (DHNA; EC 4.1.2.25) have been discovered using CrystaLEAD X-ray crystallographic high-throughput screening followed by structure-directed optimization. Screening of a 10 000 compound random library provided several low affinity leads and their corresponding X-ray crystal structures bound to the enzyme. The presence of a common structural feature in each of the leads suggested a strategy for the construction of a directed library of approximately 1000 compounds that were screened for inhibitory activity in a traditional enzyme assay. Several lead compounds with IC(50) values of about 1 microM against DHNA were identified, and crystal structures of their enzyme-bound complexes were obtained by cocrystallization. Structure-directed optimization of one of the leads thus identified afforded potent inhibitors with submicromolar IC(50) values.

About this Structure

1U68 is a Single protein structure of sequence from Staphylococcus aureus. This structure supersedes the now removed PDB entry 1RR5. Full crystallographic information is available from OCA.

Reference

Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization., Sanders WJ, Nienaber VL, Lerner CG, McCall JO, Merrick SM, Swanson SJ, Harlan JE, Stoll VS, Stamper GF, Betz SF, Condroski KR, Meadows RP, Severin JM, Walter KA, Magdalinos P, Jakob CG, Wagner R, Beutel BA, J Med Chem. 2004 Mar 25;47(7):1709-18. PMID:15027862

Page seeded by OCA on Thu Mar 20 14:27:47 2008

Proteopedia Page Contributors and Editors (what is this?)

OCA

Retrieved from "http://52.214.119.220/wiki/index.php/1u68"
Personal tools