Download 3D ligand data

Data for the paper of KCOMBU (Kawabata, T. J.Chem.Info.Model., 2011,51, 1775-1787).

Kawabata, T. Build-up algorithm for atomic correspondence between chemical structures. J.Chem.Info.Model., 2011,51, 1775-1787. [PubMed]

HIV HIV protease ligand.list ligand_PDB_files
THR Thrombin ligand.list ligand_PDB_files
CDK2 Cyclin-dependent protein kinase 2 ligand.list ligand_PDB_files
CAH2 Carbonic anhydrase 2 ligand.list ligand_PDB_files
NEU Neuraminidase ligand.list ligand_PDB_files

Data for the paper of FKCOMBU (Kawabata, T and Nakamura H. J.Chem.Info.Model, 2014, 54, 1850-1863).

Kawabata T., Nakamura,H. (2014). 3D flexible alignment using 2D maximum common substructure: dependence of prediction accuracy on target-reference chemical similarity. J.Chem.Info.Model., 2014,54, 1850-1863. [PubMed]

Dataset Protein name ligand lists superimposed ligand files superimposed protein files
NEU neuraminidase NEU_ligands.txt NEU_SupLIG.tar.gz NEU_SupPRO.tar.gz
THR thrombin THR_ligands.txt THR_SupLIG.tar.gz THR_SupPRO.tar.gz
CAH2 carbonic anhydrase 2 CAH2_ligands.txt CAH2_SupLIG.tar.gz CAH2_SupPRO.tar.gz
CDK2 cyclin-dependent protein kinase 2 CDK2_ligands.txt CDK2_SupLIG.tar.gz CDK2_SupPRO.tar.gz

Comments and questions to :
Protein Data Bank Japan, Osaka University

LastModified : 2021/05/27