# Difference between revisions of "SB2021.v1"

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| Receptors, Ligands and Spheres | | Receptors, Ligands and Spheres | ||

− | || [http://ringo.ams.sunysb.edu/downloads/SB2021/2021_11_19.lig_rec_sph.tar.gz | + | || [http://ringo.ams.sunysb.edu/downloads/SB2021/2021_11_19.lig_rec_sph.tar.gz 2021_11_19.lig_rec_sph.tar.gz] |

|- | |- | ||

| Energy and Bump Grids | | Energy and Bump Grids | ||

− | || [http://ringo.ams.sunysb.edu/downloads/SB2021/2021_11_19.grid_files.tar.gz | + | || [http://ringo.ams.sunysb.edu/downloads/SB2021/2021_11_19.grid_files.tar.gz 2021_11_19.grid_files.tar.gz] |

|- | |- | ||

| List of all systems (N = 1,172) | | List of all systems (N = 1,172) | ||

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|} | |} | ||

− | == | + | == SB2021 Protein Families == |

Here are text files of systems in the database broken up by protein target. | Here are text files of systems in the database broken up by protein target. | ||

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| [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/ABL_Kinase.txt ABL_Kinase] N= 24 | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/ABL_Kinase.txt ABL_Kinase] N= 24 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Acetylcholinesterase.txt Acetylcholinesterase] N= 20 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Adenosine_Deaminase.txt Adenosine_Deaminase] N= 8 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Beta_Trypsin.txt Beta_Trypsin] N= 29 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Carbonic_Anhydrase.txt Carbonic_Anhydrase] N= 31 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Carboxypeptidase_A.txt Carboxypeptidase_A] N= 8 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/CDK.txt CDK] N= 10 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Coagulation_Factor_Xa.txt Coagulation_Factor_Xa] N= 43 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/COX.txt COX] N= 9 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/EGFR.txt EGFR] N= 15 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Estrogen_Receptor.txt Estrogen_Receptor] N= 47 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/HIV_Protease.txt HIV_Protease] N= 66 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/HIV_Reverse_Transcriptase.txt HIV_Reverse_Transcriptase] N= 27 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/HMG_CoA_Reductase.txt HMG_CoA_Reductase] N= 19 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Hsp_90.txt Hsp_90] N= 13 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/IGF1_R.txt IGF1_R] N= 9 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/LpxC.txt LpxC] N= 33 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Lysozyme.txt Lysozyme] N= 14 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/MMP.txt MMP] N= 16 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Neuraminidase.txt Neuraminidase] N= 44 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Phosphodiesterase.txt Phosphodiesterase] N= 17 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/PPAR_Kinase.txt PPAR_Kinase] N= 21 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Protein_Tyrosine_Phosphatase.txt Protein_Tyrosine_Phosphatase] N= 20 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Ribonuclease_A.txt Ribonuclease_A] N= 14 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Streptavidin.txt Streptavidin] N= 8 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/T4_Lysozyme.txt T4_Lysozyme] N= 13 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Thermolysin.txt Thermolysin] N= 26 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Thrombin.txt Thrombin] N= 40 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Thymidylate_Synthase.txt Thymidylate_Synthase] N= 14 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Trypsin.txt Trypsin] N= 46 | ||

+ | |- | ||

+ | | [http://ringo.ams.sunysb.edu/downloads/SB2021/zzz.Family_Information/Vitamin_D_Nuclear_Receptor.txt Vitamin_D_Nuclear_Receptor] N= 38 |

## Latest revision as of 00:22, 19 November 2021

For more Rizzo Lab downloads: Rizzo Lab Downloads

## 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 |