The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures

Renxiao Wang; Xueliang Fang; Yipin Lu; Shaomeng Wang

doi:10.1021/jm030580l

The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures

J Med Chem. 2004 Jun 3;47(12):2977-80. doi: 10.1021/jm030580l.

Authors

Renxiao Wang¹, Xueliang Fang, Yipin Lu, Shaomeng Wang

Affiliation

¹ Department of Internal Medicine and Comprehensive Cancer Center, University of Michigan Medical School, 1500 E. Medical Center Drive, Ann Arbor, MI 48109-0934, USA.

PMID: 15163179
DOI: 10.1021/jm030580l

Abstract

We have screened the entire Protein Data Bank (Release No. 103, January 2003) and identified 5671 protein-ligand complexes out of 19 621 experimental structures. A systematic examination of the primary references of these entries has led to a collection of binding affinity data (K(d), K(i), and IC(50)) for a total of 1359 complexes. The outcomes of this project have been organized into a Web-accessible database named the PDBbind database.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Databases, Protein*
Internet*
Ligands*
Protein Binding
Protein Conformation

Substances

Ligands