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1xug

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TRYPSIN-BABIM-ZN+2, PH 8.2

Structural highlights

1xug is a 1 chain structure with sequence from Bos taurus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:	X-ray diffraction, Resolution 1.5Å
Ligands:	, ,
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

TRY1_BOVIN

Evolutionary Conservation

Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf.

Publication Abstract from PubMed

Many serine proteases are targets for therapeutic intervention because they often play key roles in disease. Small molecule inhibitors of serine proteases with high affinity are especially interesting as they could be used as scaffolds from which to develop drugs selective for protease targets. One such inhibitor is bis(5-amidino-2-benzimidazolyl)methane (BABIM), standing out as the best inhibitor of trypsin (by a factor of over 100) in a series of over 60 relatively closely related analogues. By probing the structural basis of inhibition, we discovered, using crystallographic methods, a new mode of high-affinity binding in which a Zn2+ ion is tetrahedrally coordinated between two chelating nitrogens of BABIM and two active site residues, His57 and Ser 195. Zn2+, at subphysiological levels, enhances inhibition by over 10(3)-fold. The distinct Zn2+ coordination geometry implies a strong dependence of affinity on substituents. This unique structural paradigm has enabled development of potent, highly selective, Zn2+-dependent inhibitors of several therapeutically important serine proteases, using a physiologically ubiquitous metal ion.

Design of potent selective zinc-mediated serine protease inhibitors.,Katz BA, Clark JM, Finer-Moore JS, Jenkins TE, Johnson CR, Ross MJ, Luong C, Moore WR, Stroud RM Nature. 1998 Feb 5;391(6667):608-12. PMID:9468142^[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

References

↑ Katz BA, Clark JM, Finer-Moore JS, Jenkins TE, Johnson CR, Ross MJ, Luong C, Moore WR, Stroud RM. Design of potent selective zinc-mediated serine protease inhibitors. Nature. 1998 Feb 5;391(6667):608-12. PMID:9468142 doi:http://dx.doi.org/10.1038/35422

1 Structural highlights
2 Function
3 Evolutionary Conservation
4 Publication Abstract from PubMed
5 See Also
6 References

Proteopedia Page Contributors and Editors (what is this?)

OCA

Retrieved from "http://52.214.119.220/wiki/index.php/1xug"

@@ Line 3: / Line 3: @@
 <StructureSection load='1xug' size='340' side='right'caption='[[1xug]], [[Resolution|resolution]] 1.50&Aring;' scene=''>
 == Structural highlights ==
-<table><tr><td colspan='2'>[[1xug]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Bos_taurus Bos taurus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1XUG OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1XUG FirstGlance]. <br>
+<table><tr><td colspan='2'>[[1xug]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Bos_taurus Bos taurus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1XUG OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1XUG FirstGlance]. <br>
-</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=BAB:BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE'>BAB</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.5&#8491;</td></tr>
-<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Trypsin Trypsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.4 3.4.21.4] </span></td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BAB:BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE'>BAB</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
-<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1xug FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1xug OCA], [http://pdbe.org/1xug PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=1xug RCSB], [http://www.ebi.ac.uk/pdbsum/1xug PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=1xug ProSAT]</span></td></tr>
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=1xug FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1xug OCA], [https://pdbe.org/1xug PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1xug RCSB], [https://www.ebi.ac.uk/pdbsum/1xug PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1xug ProSAT]</span></td></tr>
 </table>
+== Function ==
+[https://www.uniprot.org/uniprot/TRY1_BOVIN TRY1_BOVIN]
 == Evolutionary Conservation ==
 [[Image:Consurf_key_small.gif|200px|right]]
@@ Line 29: / Line 31: @@
 ==See Also==
-*[[Trypsin|Trypsin]]
+*[[Trypsin 3D structures|Trypsin 3D structures]]
 == References ==
 <references/>
@@ Line 36: / Line 38: @@
 [[Category: Bos taurus]]
 [[Category: Large Structures]]
-[[Category: Trypsin]]
+[[Category: Clark JM]]
-[[Category: Clark, J M]]
+[[Category: Finer-Moore JS]]
-[[Category: Finer-Moore, J S]]
+[[Category: Jenkins TE]]
-[[Category: Jenkins, T E]]
+[[Category: Johnson CR]]
-[[Category: Johnson, C R]]
+[[Category: Katz BA]]
-[[Category: Katz, B A]]
+[[Category: Luong C]]
-[[Category: Luong, C]]
+[[Category: Moore WR]]
-[[Category: Moore, W R]]
+[[Category: Rose MJ]]
-[[Category: Rose, M J]]
+[[Category: Stroud RM]]
-[[Category: Stroud, R M]]
-[[Category: Complex]]
-[[Category: Designed small molecule ligand with nanomolar affinity]]
-[[Category: Serine protease]]
-[[Category: Trypsin-zn+2-small molecule ligand]]

1xug

From Proteopedia

Current revision

TRYPSIN-BABIM-ZN+2, PH 8.2

Structural highlights

Function

Evolutionary Conservation

Publication Abstract from PubMed

See Also

References

Contents

Proteopedia Page Contributors and Editors (what is this?)

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