4b2c

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Structure of the factor Xa-like trypsin variant triple-Ala (TPA) in complex with eglin C

Structural highlights

4b2c is a 4 chain structure with sequence from Bos taurus and Hirudo medicinalis. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:X-ray diffraction, Resolution 1.43Å
Ligands:CA, CL, EDO, GOL
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

TRY1_BOVIN

Publication Abstract from PubMed

Abstract The energetics of macromolecular interactions are complex, particularly where protein flexibility is involved. Exploiting serendipitous differences in the plasticity of a series of closely related trypsin variants, we analyzed the enthalpic and entropic contributions accompanying interaction with L45K-eglin C. Binding of the four variants show significant differences in released heat, although the affinities vary little, in accordance with the principle of enthalpy-entropy compensation. Binding of the most disordered variant is almost entirely enthalpically driven, with practically no entropy change. As structures of the complexes reveal negligible differences in protein-inhibitor contacts, we conclude that solvent effects contribute significantly to binding affinities.

Thermodynamic signatures in macromolecular interactions involving conformational flexibility.,Menzel A, Neumann P, Schwieger C, Stubbs MT Biol Chem. 2014 Jul 1;395(7-8):905-11. doi: 10.1515/hsz-2014-0177. PMID:25003391[1]

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

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Citations
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The binding mechanism of a novel nicotinamide isostere inhibiting with TNKSs: a molecular dynamic simulation and binding free energy calculation.
Feng et al. (2016)
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See Also

References

  1. ↑ Menzel A, Neumann P, Schwieger C, Stubbs MT. Thermodynamic signatures in macromolecular interactions involving conformational flexibility. Biol Chem. 2014 Jul 1;395(7-8):905-11. doi: 10.1515/hsz-2014-0177. PMID:25003391 doi:http://dx.doi.org/10.1515/hsz-2014-0177

Contents


PDB ID 4b2c

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OCA

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