Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c)

被引：11

作者：

Shi, Ming W. ^{[1
]}

Sobolev, Alexandre N. ^{[1
]}

Schirmeister, Tanja ^{[2
]}

Engels, Bernd ^{[3
]}

Schmidt, Thomas C. ^{[3
]}

Luger, Peter ^{[4
]}

Mebs, Stefan ^{[4
]}

Dittrich, Birger ^{[5
]}

Chen, Yu-Sheng ^{[6
]}

Bak, Joanna M. ^{[1
]}

Jayatilaka, Dylan ^{[1
]}

Bond, Charles S. ^{[1
]}

Turner, Michael J. ^{[1
]}

Stewart, Scott G. ^{[1
]}

Spackman, Mark A. ^{[1
]}

Grabowsky, Simon ^{[1
,7
]}

机构：

[1] Univ Western Australia, Sch Chem & Biochem, Crawley, WA 6009, Australia

[2] Johannes Gutenberg Univ Mainz, Inst Pharm & Biochem, D-55128 Mainz, Germany

[3] Univ Wurzburg, Inst Phys & Theoret Chem, D-97074 Wurzburg, Germany

[4] Free Univ Berlin, Inst Chem & Biochem, D-14195 Berlin, Germany

[5] Univ Hamburg, Inst Anorgan & Angew Chem, D-20146 Hamburg, Germany

[6] Univ Chicago, ChemMatCARS, Ctr Adv Radiat Sources, Adv Photon Source ANL, Argonne, IL 60439 USA

[7] Univ Bremen, Fachbereich Biol Chem 2, D-28359 Bremen, Germany

来源：

NEW JOURNAL OF CHEMISTRY | 2015年 / 39卷 / 03期

基金：

澳大利亚研究理事会; 美国国家科学基金会;

关键词：

X-RAY DATA; CYSTEINE PROTEASES; CATHEPSIN-B; ATOMISTIC INSIGHTS; DENSITY; INVARIOM; SURFACES; DATABASE; BINDING; FIELD;

D O I：

10.1039/c4nj01503g

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

After a long history of use as a prototype cysteine protease inhibitor, the crystal structure of loxistatin acid (E64c) is finally determined experimentally using intense synchrotron radiation, providing insight into how the inherent electronic nature of this protease inhibitor molecule determines its biochemical activity. Based on the striking similarity of its intermolecular interactions with those observed in a biological environment, the electrostatic potential of crystalline E64c is used to map the characteristics of a pseudo-enzyme pocket.

引用

页码：1628 / 1633

页数：6

共 3 条

[1] THE USE OF SMALL MOLECULE CYSTEINE PROTEASE INHIBITORS, E64D/E64C, FOR TRAUMATIC BRAIN INJURY DRUG DEVELOPMENT
Hook, Greg
Jacobsen, Steven
Grabstein, Kenneth
Kindy, Mark
Hook, Vivian
JOURNAL OF NEUROTRAUMA, 2016, 33 (13) : A71 - A72
[2] THE IMPORTANCE OF VAL-157 HYDROPHOBIC INTERACTION FOR PAPAIN INHIBITORY ACTIVITY OF AN EPOXYSUCCINYL AMINO-ACID DERIVATIVE - A STRUCTURE ACTIVITY RELATIONSHIP BASED ON THE CRYSTAL-STRUCTURE OF THE PAPAIN E-64-C COMPLEX
YAMAMOTO, D
MATSUMOTO, K
OHISHI, H
ISHIDA, T
INOUE, M
KITAMURA, K
HANADA, K
FEBS LETTERS, 1990, 263 (01) : 134 - 136
[3] Deciphering preferred solid-state conformations in nitrogen-containing bisphosphonates and their coordination compounds. A case study of discrete Cu(ii) complexes based on Cα-substituted analogues of zoledronic acid: crystal structures and solid-state characterization
Rojek, Tomasz
Goldeman, Waldemar
Slepokura, Katarzyna
Zierkiewicz, Wiktor
Matczak-Jon, Ewa
CRYSTENGCOMM, 2019, 21 (29) : 4340 - 4353

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