Molecular docking programs successfully predict the binding of a beta-lactamase inhibitory protein to TEM-1 beta-lactamase

被引:116
|
作者
Strynadka, NCJ
Eisenstein, M
KatchalskiKatzir, E
Shoichet, BK
Kuntz, ID
Abagyan, R
Totrov, M
Janin, J
Cherfils, J
Zimmerman, F
Olson, A
Duncan, B
Rao, M
Jackson, R
Sternberg, M
James, MNG
机构
[1] UNIV ALBERTA, DEPT BIOCHEM, MRC, GRP PROT STRUCT & FUNCT, EDMONTON, AB T6G 2H7, CANADA
[2] WEIZMANN INST SCI, DEPT CHEM SERV, IL-76100 REHOVOT, ISRAEL
[3] WEIZMANN INST SCI, DEPT MEMBRANE RES & BIOCHEM, IL-76100 REHOVOT, ISRAEL
[4] NORTHWESTERN UNIV, SCH MED, DEPT MOL PHARMACOL & BIOL CHEM, CHICAGO, IL 60611 USA
[5] UNIV CALIF SAN FRANCISCO, DEPT PHARMACEUT CHEM, SAN FRANCISCO, CA 94143 USA
[6] NYU, MED CTR, SKIRBALL INST BIOMOLEC MED, NEW YORK, NY 10016 USA
[7] UNIV PARIS SUD, CNRS, UMR 9920, LAB BIOL STRUCT, F-91198 GIF SUR YVETTE, FRANCE
[8] SCRIPPS RES INST, LA JOLLA, CA 92037 USA
[9] IMPERIAL CANC RES FUND, BIOMOLEC MODELLING LAB, LONDON WC2A 3PX, ENGLAND
来源
NATURE STRUCTURAL BIOLOGY | 1996年 / 3卷 / 03期
关键词
D O I
10.1038/nsb0396-233
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Crystallization of the 1:1 molecular complex between the beta-lactamase TEM-1 and the beta-lactamase inhibitory protein BLIP has provided an opportunity to put a stringent test on current protein-docking algorithms, Prior to the successful determination of the structure of the complex, nine laboratory groups were given the refined atomic coordinates of each of the native molecules, Other than the fact that BLIP is an effective inhibitor of a number of beta-lactamase enzymes (KI for TEM-1 similar to 100 pM) no other biochemical or structural data were available to assist the practitioners in their molecular docking, In addition, it was not known whether the molecules underwent conformational changes upon association or whether the inhibition was competitive or non-competitive. All six of the groups that accepted the challenge correctly predicted the general mode of association of BLIP and TEM-1.
引用
收藏
页码:233 / 239
页数:7
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