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PDBsum entry 1jrs
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Hydrolase/hydrolase inhibitor
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PDB id
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1jrs
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Contents |
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* Residue conservation analysis
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References listed in PDB file
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Key reference
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Title
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Two crystal structures of the leupeptin-Trypsin complex.
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Authors
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I.V.Kurinov,
R.W.Harrison.
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Ref.
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Protein Sci, 1996,
5,
752-758.
[DOI no: ]
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PubMed id
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Note In the PDB file this reference is
annotated as "TO BE PUBLISHED".
The citation details given above were identified by an automated
search of PubMed on title and author
names, giving a
perfect match.
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Abstract
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Three-dimensional structures of trypsin with the reversible inhibitor leupeptin
have been determined in two different crystal forms. The first structure was
determined at 1.7 A resolution with R-factor = 17.7% in the trigonal crystal
space group P3(1)21, with unit cell dimensions of a = b = 55.62 A, c = 110.51 A.
The second structure was determined at a resolution of 1.8 A with R-factor =
17.5% in the orthorhombic space group P2(1)2(1)2(1), with unit cell dimensions
of a = 63.69 A, b = 69.37 A, c = 63.01 A. The overall protein structure is very
similar in both crystal forms, with RMS difference for main-chain atoms of 0.27
A. The leupeptin backbone forms four hydrogen bonds with trypsin and a fifth
hydrogen bond interaction is mediated by a water molecule. The aldehyde carbonyl
of leupeptin forms a covalent bond of 1.42 A length with side-chain oxygen of
Ser-195 in the active site. The reaction of trypsin with leupeptin proceeds
through the formation of stable tetrahedral complex in which the hemiacetal
oxygen atom is pointing out of the oxyanion hole and forming a hydrogen bond
with His-57.
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Secondary reference #1
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Title
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Prediction of new serine proteinase inhibitors.
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Authors
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I.V.Kurinov,
R.W.Harrison.
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Ref.
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Nat Struct Biol, 1994,
1,
735-743.
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PubMed id
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