SB2021.v1
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SB2021 Docking Database [2021.11.19 Initial Release]
SB2021 is an updated release of the SB2012 docking validation database. The database has been updated to contain 1,172 protein-ligand complexes including addition protein structures bound to approved drug molecules, and new/ expanded sets of crossdocking families. Additionally 5 systems formerly in SB2012 have been removed as they did not align with the high quality standards of the set. Please refer to the publication "Docking Validation Resources: Protein Family and Ligand Flexibility Experiments" for information regarding structure preparation. The base version of the database is presented as Receptors, Ligands and Spheres, which is applicable to any docking program. The spheres and grids are meant to be used with any version of the DOCK program.
SB2021 is an on-going project.
| Resource | Filename |
|---|---|
| Receptors, Ligands and Spheres | 2021_11_19.lig_rec_sph.tar.gz |
| Energy and Bump Grids | 2021_11_19.grid_files.tar.gz |
| List of all systems (N = 1,172) | clean.systems.all |
SB2021 Protein Families
Here are text files of systems in the database broken up by protein target. (Only targets with <=8 structures are shown.)
| Resource |
|---|
| ABL_Kinase N= 24 |
| Acetylcholinesterase N= 20 |
| Adenosine_Deaminase N= 8 |
| Beta_Trypsin N= 29 |
| Carbonic_Anhydrase N= 31 |
| Carboxypeptidase_A N= 8 |
| CDK N= 10 |
| Coagulation_Factor_Xa N= 43 |
| COX N= 9 |
| EGFR N= 15 |
| Estrogen_Receptor N= 47 |
| HIV_Protease N= 66 |
| HIV_Reverse_Transcriptase N= 27 |
| HMG_CoA_Reductase N= 19 |
| Hsp_90 N= 13 |
| IGF1_R N= 9 |
| LpxC N= 33 |
| Lysozyme N= 14 |
| MMP N= 16 |
| Neuraminidase N= 44 |
| Phosphodiesterase N= 17 |
| PPAR_Kinase N= 21 |
| Protein_Tyrosine_Phosphatase N= 20 |
| Ribonuclease_A N= 14 |
| Streptavidin N= 8 |
| T4_Lysozyme N= 13 |
| Thermolysin N= 26 |
| Thrombin N= 40 |
| Thymidylate_Synthase N= 14 |
| Trypsin N= 46 |
| Vitamin_D_Nuclear_Receptor N= 38 |
