The default benchmark contains 95 targets selected from the DUD-E Targets list. The targets are presented and described here. You may generate your own benchmark or specialized crossdocking dataset using the Generate tab. Please reference DUD-E for more information regarding the targets. Specifically, see the DUDE wiki page for documentation and discussion.
| # | Target Name | DUD-E Receptor | Description | Ligands | Docking Receptor | Successful Dock | Average Min RMSD | Difficulty | Download |
| 1 | NRAM | 1B9T (pdb) | Neuraminidase | 12 | 1B9T (pdb) | 57.1% | 2.73+/-2.11 | Medium | Successful All |
| 2 | TYSY | 1F4F (pdb) | Thymidylate synthase | 11 | 1BID (pdb) | 16.7% | 5.48+/-3.11 | Very Hard | Successful All |
| 3 | FKB1A | 1FKB (pdb) | FK506-binding protein 1A | 26 | 1BL4 (pdb) | 70.6% | 2.99+/-3.55 | Medium | Successful All |
| 4 | CAH2 | 1BNU (pdb) | Carbonic anhydrase II | 242 | 1BNU (pdb) | 48.1% | 2.69+/-2.01 | Medium | Successful All |
| 5 | DEF | 1BSK (pdb) | Peptide deformylase | 10 | 1BSK (pdb) | 75.0% | 1.99+/-1.77 | Easy | Successful All |
| 6 | HIVRT | 1C1B (pdb) | Human immunodeficiency virus type 1 reverse transcriptase | 169 | 1C1B (pdb) | 66.3% | 2.6+/-2.47 | Medium | Successful All |
| 7 | PYGM | 1C8K (pdb) | Muscle glycogen phosphorylase | 18 | 1C8K (pdb) | 21.4% | 5.43+/-4.22 | Very Hard | Successful All |
| 8 | PYRD | 1D3G (pdb) | Dihydroorotate dehydrogenase | 4 | 1D3G (pdb) | 25.0% | 5.29+/-3.93 | Very Hard | Successful All |
| 9 | PA2GA | 1DB4 (pdb) | Phospholipase A2 group IIA | 8 | 1DB5 (pdb) | 80.0% | 2.21+/-2.69 | Easy | Successful All |
| 10 | FABP4 | 1G74 (pdb) | Fatty acid binding protein adipocyte | 22 | 1G74 (pdb) | 20.0% | 4.23+/-1.9 | Very Hard | Successful All |
| 11 | PPARA | 1K7L (pdb) | Peroxisome proliferator-activated receptor alpha | 15 | 1K7L (pdb) | 50.0% | 4.14+/-3.65 | Medium | Successful All |
| 12 | SAHH | 1LI4 (pdb) | Adenosylhomocysteinase | 3 | 1LI4 (pdb) | 100.0% | 0.24+/-0.00 | Easy | Successful All |
| 13 | FA10 | 2Y82 (pdb) | Coagulation factor X | 104 | 1NFU (pdb) | 64.6% | 2.78+/-2.78 | Medium | Successful All |
| 14 | PUR2 | 1NJS (pdb) | GAR transformylase | 9 | 1NJS (pdb) | 50.0% | 2.94+/-2.92 | Medium | Successful All |
| 15 | THB | 1R6G (pdb) | Thyroid hormone receptor beta-1 | 14 | 1Q4X (pdb) | 100.0% | 0.95+/-0.37 | Easy | Successful All |
| 16 | FNTA | 1KZO (pdb) | Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit | 23 | 1QBQ (pdb) | 14.3% | 6.48+/-3.19 | Very Hard | Successful All |
| 17 | CP2C9 | 1R9O (pdb) | Cytochrome P450 2C9 | 3 | 1R9O (pdb) | 22.2% | 5.41+/-2.63 | Very Hard | Successful All |
| 18 | AOFB | 1S3B (pdb) | Monoamine oxidase B | 3 | 1S3B (pdb) | 22.2% | 3.53+/-1.61 | Very Hard | Successful All |
| 19 | GRIA2 | 4F22 (pdb) | Glutamate receptor ionotropic AMPA 2 | 84 | 1SYI (pdb) | 66.2% | 2.25+/-1.88 | Medium | Successful All |
| 20 | HXK4 | 1V4S (pdb) | Hexokinase type IV | 24 | 1V4S (pdb) | 46.2% | 3.87+/-2.84 | Medium | Successful All |
| 21 | FA7 | 1Z6J (pdb) | Coagulation factor VII | 42 | 1W0Y (pdb) | 45.8% | 3.88+/-3.36 | Medium | Successful All |
| 22 | ESR2 | 3OMP (pdb) | Estrogen receptor beta | 32 | 1X78 (pdb) | 76.7% | 2.12+/-2.32 | Easy | Successful All |
| 23 | TRY1 | 1PPH (pdb) | Trypsin I | 169 | 1YP9 (pdb) | 58.3% | inf+/-nan | Medium | Successful All |
| 24 | ACES | 1ZGB (pdb) | Acetylcholinesterase | 41 | 1ZGB (pdb) | 25.0% | 3.84+/-2.34 | Hard | Successful All |
| 25 | CASP3 | 1GFW (pdb) | Caspase-3 | 21 | 2CNK (pdb) | 0.0% | 6.34+/-1.68 | Very Hard | Successful All |
| 26 | FPPS | 2F94 (pdb) | Farnesyl diphosphate synthase | 30 | 2F94 (pdb) | 15.4% | 2.69+/-0.8 | Very Hard | Successful All |
| 27 | ALDR | 2HV5 (pdb) | Aldose reductase | 3 | 2HV5 (pdb) | 0.0% | Very Hard | Successful All | |
| 28 | HIVPR | 1XL2 (pdb) | Human immunodeficiency virus type 1 protease | 394 | 2I4U (pdb) | 34.7% | 5.38+/-3.93 | Hard | Successful All |
| 29 | DPP4 | 2I78 (pdb) | Dipeptidyl peptidase IV | 71 | 2IIT (pdb) | 35.6% | 4.31+/-3.26 | Medium | Successful All |
| 30 | ITAL | 2ICA (pdb) | Leukocyte adhesion glycoprotein LFA-1 alpha | 13 | 2O7N (pdb) | 25.0% | 4.51+/-2.4 | Hard | Successful All |
| 31 | ACE | 2OC2 (pdb) | Angiotensin-converting enzyme | 8 | 2OC2 (pdb) | 50.0% | 3.92+/-2.79 | Medium | Successful All |
| 32 | LCK | 2OG8 (pdb) | Tyrosine-protein kinase LCK | 32 | 2OG8 (pdb) | 47.4% | 4.52+/-4.09 | Medium | Successful All |
| 33 | PNPH | 3BGS (pdb) | Purine nucleoside phosphorylase | 6 | 2ON6 (pdb) | 60.0% | 2.73+/-2.38 | Medium | Successful All |
| 34 | ESR1 | 1SJ0 (pdb) | Estrogen receptor alpha | 104 | 2QE4 (pdb) | 59.6% | 3.17+/-3.0 | Medium | Successful All |
| 35 | UROK | 1U6Q (pdb) | Urokinase-type plasminogen activator | 14 | 2R2W (pdb) | 45.5% | 2.92+/-2.1 | Medium | Successful All |
| 36 | PARP1 | 2RD6 (pdb) | Poly [ADP-ribose] polymerase-1 | 17 | 2RD6 (pdb) | 66.7% | 3.2+/-3.04 | Medium | Successful All |
| 37 | VGFR2 | 3CPB (pdb) | Vascular endothelial growth factor receptor 2 | 24 | 2RL5 (pdb) | 65.0% | 4.72+/-5.21 | Medium | Successful All |
| 38 | KITH | 2B8T (pdb) | Thymidine kinase | 2 | 2UZ3 (pdb) | 100.0% | 0.98+/-0.45 | Easy | Successful All |
| 39 | PRGR | 1A28 (pdb) | Progesterone receptor | 18 | 2W8Y (pdb) | 76.9% | 1.79+/-1.93 | Easy | Successful All |
| 40 | KIF11 | 1Q0B (pdb) | Kinesin-like protein 1 | 32 | 2X7D (pdb) | 81.5% | 1.71+/-1.74 | Easy | Successful All |
| 41 | TGFR1 | 2X7O (pdb) | TGF-beta receptor type I | 15 | 2X7O (pdb) | 45.5% | 3.48+/-2.53 | Medium | Successful All |
| 42 | GLCM | 2WCG (pdb) | Beta-glucocerebrosidase | 9 | 2XWE (pdb) | 71.4% | 1.52+/-1.19 | Medium | Successful All |
| 43 | ADA | 1NDZ (pdb) | Adenosine deaminase | 15 | 2Z7G (pdb) | 53.8% | 3.81+/-2.96 | Medium | Successful All |
| 44 | MK10 | 2EXC (pdb) | c-Jun N-terminal kinase 3 | 59 | 2ZDU (pdb) | 27.7% | 5.13+/-3.26 | Hard | Successful All |
| 45 | TRYB1 | 2ZA5 (pdb) | Tryptase beta-1 | 13 | 2ZEC (pdb) | 42.9% | 6.96+/-6.58 | Medium | Successful All |
| 46 | PTN1 | 2ZMM (pdb) | Protein-tyrosine phosphatase 1B | 74 | 2ZMM (pdb) | 38.8% | 4.04+/-3.14 | Medium | Successful All |
| 47 | THRB | 2ZG0 (pdb) | Thrombin | 216 | 2ZNK (pdb) | 62.5% | 2.53+/-2.36 | Medium | Successful All |
| 48 | PDE5A | 1UHO (pdb) | Phosphodiesterase 5A | 26 | 3B2R (pdb) | 25.0% | 4.43+/-2.39 | Hard | Successful All |
| 49 | CSF1R | 2I0Y (pdb) | Macrophage colony stimulating factor receptor | 12 | 3BEA (pdb) | 50.0% | 4.56+/-3.82 | Medium | Successful All |
| 50 | WEE1 | 1X8B (pdb) | Serine/threonine-protein kinase WEE1 | 8 | 3BI6 (pdb) | 100.0% | 0.75+/-0.5 | Easy | Successful All |
| 51 | FAK1 | 4I4E (pdb) | Focal adhesion kinase 1 | 21 | 3BZ3 (pdb) | 35.3% | 6.6+/-5.25 | Medium | Successful All |
| 52 | HMDH | 1HWJ (pdb) | HMG-CoA reductase | 19 | 3CCT (pdb) | 94.4% | 1.11+/-0.61 | Easy | Successful All |
| 53 | ADRB2 | 2RH1 (pdb) | Beta-2 adrenergic receptor | 9 | 3D4S (pdb) | 80.0% | 1.43+/-0.58 | Easy | Successful All |
| 54 | PPARD | 2J14 (pdb) | Peroxisome proliferator-activated receptor delta | 21 | 3D5F (pdb) | 58.3% | 3.77+/-3.24 | Medium | Successful All |
| 55 | AKT2 | 1O6K (pdb) | Serine/threonine-protein kinase AKT2 | 10 | 3E8D (pdb) | 37.5% | 4.53+/-3.04 | Medium | Successful All |
| 56 | GRIK1 | 4DLD (pdb) | Glutamate receptor ionotropic kainate 1 | 23 | 3FVN (pdb) | 54.5% | 3.25+/-2.19 | Medium | Successful All |
| 57 | KIT | 3G0E (pdb) | Stem cell growth factor receptor | 6 | 3G0F (pdb) | 40.0% | 6.71+/-5.3 | Medium | Successful All |
| 58 | MK14 | 3FC1 (pdb) | MAP kinase p38 alpha | 176 | 3GCQ (pdb) | 41.4% | 5.55+/-4.57 | Medium | Successful All |
| 59 | AMPC | 1L2S (pdb) | Beta-lactamase | 59 | 3GSG (pdb) | 11.1% | 4.38+/-1.92 | Very Hard | Successful All |
| 60 | XIAP | 3HL5 (pdb) | Inhibitor of apoptosis protein 3 | 21 | 3HL5 (pdb) | 80.0% | 1.5+/-1.02 | Easy | Successful All |
| 61 | MK01 | 3I60 (pdb) | MAP kinase ERK2 | 69 | 3I60 (pdb) | 36.0% | 4.67+/-3.38 | Medium | Successful All |
| 62 | IGF1R | 3I81 (pdb) | Insulin-like growth factor I receptor | 13 | 3I81 (pdb) | 27.3% | 5.48+/-3.38 | Hard | Successful All |
| 63 | EGFR | 1M17 (pdb) | Epidermal growth factor receptor erbB1 | 81 | 3IKA (pdb) | 19.4% | 5.67+/-2.81 | Very Hard | Successful All |
| 64 | GCR | 3K23 (pdb) | Glucocorticoid receptor | 17 | 3K23 (pdb) | 90.9% | 1.74+/-1.43 | Easy | Successful All |
| 65 | PGH1 | 1IGX (pdb) | Cyclooxygenase-1 | 19 | 3KK6 (pdb) | 60.0% | 3.49+/-3.37 | Medium | Successful All |
| 66 | ADA17 | 3LEA (pdb) | ADAM17 | 12 | 3LGP (pdb) | 45.5% | 4.69+/-3.86 | Medium | Successful All |
| 67 | MAPK2 | 2PZY (pdb) | MAP kinase-activated protein kinase 2 | 13 | 3M2W (pdb) | 63.6% | 2.65+/-1.92 | Medium | Successful All |
| 68 | HIVIN | 3NF7 (pdb) | Human immunodeficiency virus type 1 integrase | 8 | 3NF8 (pdb) | 75.0% | 2.67+/-2.78 | Medium | Successful All |
| 69 | DYR | 1DRF (pdb) | Dihydrofolate reductase | 11 | 3NXO (pdb) | 18.2% | 4.61+/-2.42 | Very Hard | Successful All |
| 70 | CP3A4 | 3NXU (pdb) | Cytochrome P450 3A4 | 7 | 3NXU (pdb) | 0.0% | Very Hard | Successful All | |
| 71 | RXRA | 3FAL (pdb) | Retinoid X receptor alpha | 42 | 3OAP (pdb) | 70.6% | 1.99+/-1.65 | Medium | Successful All |
| 72 | CXCR4 | 3ODU (pdb) | C-X-C chemokine receptor type 4 | 4 | 3OE8 (pdb) | 0.0% | 5.37+/-0.41 | Very Hard | Successful All |
| 73 | AKT1 | 3CQW (pdb) | Serine/threonine-protein kinase AKT | 11 | 3OW4 (pdb) | 50.0% | 3.25+/-2.43 | Medium | Successful All |
| 74 | ABL1 | 1OPJ (pdb) | Tyrosine-protein kinase ABL | 39 | 3PYY (pdb) | 60.0% | 5.98+/-6.56 | Medium | Successful All |
| 75 | AA2AR | 3EML (pdb) | Adenosine A2a receptor | 2 | 3QAK (pdb) | 0.0% | 10.24+/-1.76 | Very Hard | Successful All |
| 76 | CDK2 | 1H00 (pdb) | Cyclin-dependent kinase 2 | 310 | 3QQK (pdb) | 15.6% | 4.26+/-2.26 | Very Hard | Successful All |
| 77 | HS90A | 3RLP (pdb) | Heat shock protein HSP 90-alpha | 175 | 3RLP (pdb) | 44.3% | 3.57+/-2.84 | Medium | Successful All |
| 78 | HDAC8 | 3SFF (pdb) | Histone deacetylase 8 | 7 | 3SFF (pdb) | 50.0% | 4.12+/-3.66 | Medium | Successful All |
| 79 | MMP13 | 3KEJ (pdb) | Matrix metalloproteinase 13 | 28 | 3TVC (pdb) | 36.4% | 8.98+/-6.66 | Medium | Successful All |
| 80 | ROCK1 | 3NCZ (pdb) | Rho-associated protein kinase 1 | 12 | 3TWJ (pdb) | 50.0% | 4.21+/-3.3 | Medium | Successful All |
| 81 | SRC | 3F3V (pdb) | Tyrosine-protein kinase SRC | 48 | 3TZ7 (pdb) | 22.9% | 5.23+/-4.26 | Very Hard | Successful All |
| 82 | LKHA4 | 3FH5 (pdb) | Leukotriene A4 hydrolase | 39 | 3U9W (pdb) | 41.2% | 4.74+/-3.96 | Medium | Successful All |
| 83 | RENI | 3VYD (pdb) | Renin | 46 | 3VYD (pdb) | 64.7% | 2.46+/-2.22 | Medium | Successful All |
| 84 | MCR | 3VHV (pdb) | Mineralocorticoid receptor | 18 | 3WFF (pdb) | 100.0% | 0.52+/-0.27 | Easy | Successful All |
| 85 | MET | 3ZCL (pdb) | Hepatocyte growth factor receptor | 49 | 3ZCL (pdb) | 45.0% | 4.75+/-3.98 | Medium | Successful All |
| 86 | MP2K1 | 3EQF (pdb) | Dual specificity mitogen-activated protein kinase kinase 1 | 8 | 3ZM4 (pdb) | 28.6% | 5.64+/-4.77 | Hard | Successful All |
| 87 | ADRB1 | 2Y02 (pdb) | Beta-1 adrenergic receptor | 15 | 3ZPQ (pdb) | 66.7% | 2.64+/-2.73 | Medium | Successful All |
| 88 | JAK2 | 4C61 (pdb) | Tyrosine-protein kinase JAK2 | 48 | 4C61 (pdb) | 45.2% | 3.78+/-2.9 | Medium | Successful All |
| 89 | BACE1 | 3L5D (pdb) | Beta-secretase 1 | 262 | 4D89 (pdb) | 26.9% | 4.64+/-2.95 | Hard | Successful All |
| 90 | PPARG | 1I7I (pdb) | Peroxisome proliferator-activated receptor gamma | 116 | 4EMA (pdb) | 16.2% | 6.1+/-3.45 | Very Hard | Successful All |
| 91 | BRAF | 3IDP (pdb) | Serine/threonine-protein kinase B-raf | 46 | 4FC0 (pdb) | 45.2% | 4.62+/-4.06 | Medium | Successful All |
| 92 | ANDR | 1T65 (pdb) | Androgen Receptor | 92 | 4HLW (pdb) | 82.3% | 1.27+/-1.94 | Easy | Successful All |
| 93 | PLK1 | 2RKU (pdb) | Serine/threonine-protein kinase PLK1 | 10 | 4J52 (pdb) | 50.0% | 3.46+/-3.09 | Medium | Successful All |
| 94 | HDAC2 | 3MAX (pdb) | Histone deacetylase 2 | 3 | 4LY1 (pdb) | 66.7% | 3.41+/-3.96 | Medium | Successful All |
| 95 | PGH2 | 3HS7 (pdb) | Cyclooxygenase-2 | 30 | 4OTY (pdb) | 31.6% | 4.67+/-2.97 | Hard | Successful All |
Cross Docking Benchmark is provided by the Camacho Laboratory at University of Pittsburgh and is developed by Shayne Wierbowski of the University of Scranton and Jim Zheng of the University of Pittsburgh.
Scripts and website content © 2024 Shayne Wierbowski - University of Scranton. Website content © 2024 Jim Zheng - University of Pittsburgh. All rights reserved.