SB2012

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SB2012 Docking Database [2012.08.09 Initial Release]

SB2012 is an updated release of the SB2010 docking validation database. The database has been updated to contain ~1000 protein-ligand complexes including several new protein families. 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.

For the prmtop and coordinate files, the nomenclature is as follows: ORI = Original Crystal Structure Coordinates, COM = Complex (REC + LIG), PRO = Protein Only, REC = Protein and any included Cofactors, LIG = Ligand.

SB2012 is an on-going project.

Resource	Filename
Receptors, Ligands and Spheres	SB2012.08.09_rec.lig.sph.tar.gz
Prmtop and Coordinate files for AMBER simulations	SB2012.08.09_rec.lig.pro.com_amber.tar.gz
Energy and Bump Grids	2012.08.09_grids.tar.gz
List of all systems (N = 1043)	clean.systems.all

Note: The DOCK energy and bump grids provided are binary files (13GB download). These were generated on an Intel Xeon, and should work fine with DOCK 4 or greater. Some platforms (e.g. ibm aix) use a different endian ordering and would require the grids to be regenerated. The grids are provided for convenience, and can be generated independently from the receptor files. The receptor and ligand mol2 files should also be compatible with most other commercial and academic docking programs. If you would like to suggest alternative file formats (pdb,sdf etc) to facilitate use with a particular tool, please contact the authors.

DOCK Input Files

These are the input files used to evaluate the database for DOCK6.7.

Resource	Filename
Rigid (RGD)	RGD
Fixed Anchor (FAD)	FAD
Flexible Ligand (FLX)	FLX

These are the input files used to evaluate the database for DOCK6.8 (releasing soon).

Resource	Filename
Rigid (RGD)	Coming Soon
Fixed Anchor (FAD)	Coming Soon
Flexible Ligand (FLX)	Coming Soon

SB2012 Ligand Flexibility Subsets

Here are text files of systems in the database broken up by number of rotatable bonds. (As interpreted by DOCK.)

Resource	Filename
7 or less	7orless
8 to 15	8to15
>15	15+

SB2012 Protein Families

Here are text files of systems in the database broken up by protein target. (Only targets with <=7 structures are shown.)

Resource
ACETYLCHOLINESTERASE N= 19
BETA-TRYPSIN N= 29
CARBONIC_ANHYDRASE N= 29
CARBOXYPEPTIDASE_A N= 8
COX N= 7
ESTROGEN_RECEPTOR N= 45
FACTOR_XA N= 41
HIV_PROTEASE N= 60
HMG_COA_REDUCTASE N= 20
LYSOZYME N= 14
MISC_FAMILIES N= 214
MMP N= 14
NEURAMINIDASE N= 43
OMP_DECARBOXYLASE N= 7
PHOSPHOLIPASE_A2 N= 15
REVERSE_TRANSCRIPTASE N= 21
RIBONUCLEASE_A N= 14
RIBONUCLEASE_T1 N= 7
SIALIDASE N= 11
STREPTAVIDIN N= 8
T4_LYSOZYME N= 13
THERMOLYSIN N= 26
THROMBIN N= 37
THYMIDYLATE_SYNTHASE N= 12
TRYPSIN N= 46
TYROSINE_PHOSPHATASE N= 20

Sample Docking Results

The link below contains sample docking results using the standard FLX protocol for all systems in the testset. These results were published in paper in press. While these results are representative, DOCK relies on stochastic minimization so your results may vary.

sample_docking_results.tar

Copyright

This database is derived from structures originally downloaded from the Protein Data Bank. This resource is meant to be freely usable by the docking community, both academic and commercial institutions. The manuscript for this work is "Docking Validation Resources: Protein Family and Ligand Flexibility Experiments".

Contact Information

Please contact a current member of the lab if you face any problems. Contact information can be found here.
Please report any structural errors or suggested protonation state improvements. We will incorporate them in future releases.