Mechanism and Catalytic Site Atlas (M-CSA): a database of enzyme reaction mechanisms and active sites
Mechanism and Catalytic Site Atlas (M-CSA): a database of enzyme reaction mechanisms and active sites
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DOI：
10.1093/nar/gkx1012
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发表时间：
2018-01-04
影响因子：
14.9
通讯作者：
Thornton, Janet M.
中科院分区：
文献类型：
--
作者：
Ribeiro, Antonio J. M.;Holliday, Gemma L.;Thornton, Janet M.
M-CSA（机制和催化位点图谱）是一个酶活性位点和反应机制的数据库，可以在www.ebi.ac.uk/thornton-srv/m-csa上访问。M-CSA的目标是为社区提供一个开放的数据资源，以浏览已知的酶反应机制和催化位点，并使用数据集来了解酶的功能和进化。M-CSA是两个现有数据库MACiE（酶机制、注释和分类）（酶机制数据库）和CSA（催化位点图谱）（酶催化位点数据库）的合并结果。我们将M-CSA作为一个新的网站和底层数据库架构发布。目前，MCSA包含961个条目，其中423个条目具有详细的机制信息，538个条目仅具有关于催化位点残基的信息。总体而言，这些涵盖了总共6028个具有PDB结构的第三级EC编号的81%（195/241）和具有PDB结构的第四级EC编号的30%（840/2793）。通过寻找相近的同源物，我们能够将PDB和UniProtKB的M-CSA覆盖范围分别扩展到51 993个结构和超过500万个序列，其中约40%和30%具有保守的活性位点。
M-CSA (Mechanism and Catalytic Site Atlas) is a database of enzyme active sites and reaction mechanisms that can be accessed at www.ebi.ac.uk/thornton-srv/m-csa. Our objectives with M-CSA are to provide an open data resource for the community to browse known enzyme reaction mechanisms and catalytic sites, and to use the dataset to understand enzyme function and evolution. M-CSA results from themerging of two existing databases, MACiE (Mechanism, Annotation and Classification in Enzymes), a database of enzymemechanisms, and CSA (Catalytic Site Atlas), a database of catalytic sites of enzymes. We are releasing M-CSA as a new website and underlying database architecture. At the moment, MCSA contains 961 entries, 423 of these with detailed mechanism information, and 538 with information on the catalytic site residues only. In total, these cover 81% (195/241) of third level EC numbers with a PDB structure, and 30% (840/2793) of fourth level EC numbers with a PDB structure, out of 6028 in total. By searching for close homologues, we are able to extend M-CSA coverage of PDB and UniProtKB to 51 993 structures and to over five million sequences, respectively, of which about 40% and 30% have a conserved active site.