MimoBench: a benchmark for mimotope-based site mapping
To predict the protein interaction site based on mimotopes is a fascinating work for computational biologists. Quite a few methods and tools such as SiteLight, 3DEX, MIMOP, MIMOX, Mapitope, Pepsurf, Pepitope, Pep-3D-Search, and Episearch etc. have been developed in recent years. Benchmark datasets are desperately needed for tool evaluation and new algorithm development. MimoBench is a benchmark dataset derived from the BDB database. There are 24 sets of biopanning data for antibody-antigen interactions with complex structure solved, 24 sets of biopanning data with solved structures of corresponding receptor-ligand complex and 31 sets of biopanning data for other protein-protein interactions with complex structure solved. In total, it makes a benchmark with 79 sets of data for mimotope-based protein-protein interaction study. This data set will be not only useful for benchmarking the existing tools, but also helpful for developing new and better algorithm to predict protein-protein interaction sites based on mimotopes. (Click here to download the benchmark data set)
PDBID | Target | Chains | Template | Chains | BiopanningData entry | Mimotope size |
---|---|---|---|---|---|---|
Antibody-Antigen Complex | ||||||
1E6J | 13b5 | HL | Capsid protein p24 (CA) | P | 186 | 12x16 |
1G9M | 17b | HL | Envelope glycoprotein gp120 (SU) | G | 185 | 12x11 |
1G9M | Envelope glycoprotein gp120 (SU) | G | 17b | HL | 742 | 7x3, 12x7 |
1IQD | BO2C11 | AB | Coagulation factor VIII | C | 54 | 10x4, 12x23 |
1N8Z | Trastuzumab | AB | Receptor tyrosine-protein kinase erbB-2 | C | 49 | 10x5 |
1N8Z | Trastuzumab | AB | Receptor tyrosine-protein kinase erbB-2 | C | 99 | 12x2 |
1N8Z | Trastuzumab | AB | Receptor tyrosine-protein kinase erbB-2 | C | 1231 | 12x8 |
1TET | TE33 | HL | Heat-labile enterotoxin B chain | P | 29 | 9x10 |
1TET | TE33 | HL | Heat-labile enterotoxin B chain | P | 30 | 9x5 |
1YY9 | Cetuximab | CD | Epidermal growth factor receptor | A | 48 | 10x4 |
1ZTX | E16 | HL | Envelope protein | E | 1230 | 14x22 |
2ADF | 82D6A3 | HL | von Willebrand factor (vWF) | A | 52 | 15x2 |
2ADF | 82D6A3 | HL | von Willebrand factor (vWF) | A | 53 | 6x3 |
2ADF | 82D6A3 | HL | von Willebrand factor (vWF) | A | 2058 | 6x2 |
2GHW | 80R | D | Spike glycoprotein | C | 55 | 15x18 |
2GHW | 80R | D | Spike glycoprotein | C | 56 | 13x42 |
2NY7 | b12 | H | Surface protein gp120 (SU) | G | 57 | 12x1, 17x1 |
2NY7 | b12 | H | Surface protein gp120 (SU) | G | 58 | 15x14, 21x18 |
2NY7 | b12 | H | Surface protein gp120 (SU) | G | 59 | 12x19 |
2NY7 | b12 | H | Surface protein gp120 (SU) | G | 1443 | 13x8 |
2NY7 | b12 | H | Surface protein gp120 (SU) | G | 1444 | 15x10 |
2OSL | Rituximab | AB | B-lymphocyte antigen CD20 | Q | 12 | 7x13 |
2OSL | Rituximab | AB | B-lymphocyte antigen CD20 | Q | 242 | 12x7 |
3IU3 | Basiliximab | HL | Interleukin-2 receptor subunit alpha (IL2-RA) | I | 13 | 7x6 |
Ligand-Receptor Complex | ||||||
1DU3 | TNF-related apoptosis-inducing ligand receptor 2 (TRAIL-R2) | CGI | TNF-related apoptosis-inducing ligand (Protein TRAIL) | L | 671 | 7x13 |
1EER | Erythropoietin receptor (EPO-R) | BC | Erythropoietin | A | 984 | 8x1 |
1EV2 | Fibroblast growth factor receptor 2 (FGFR-2) | FGH | Basic fibroblast growth factor (BFGF) | B | 1105 | 7x10 |
1EV2 | Fibroblast growth factor receptor 2 (FGFR-2) | FGH | Basic fibroblast growth factor (BFGF) | B | 1110 | 7x10 |
1EV2 | Fibroblast growth factor receptor 2 (FGFR-2) | FGH | Basic fibroblast growth factor (BFGF) | B | 1115 | 7x10 |
1FLT | Vascular endothelial growth factor receptor 1 (VEGFR-1) | Y | Vascular endothelial growth factor A (VEGF-A) | VW | 164 | 12x7 |
1FLT | Vascular endothelial growth factor A (VEGF-A) | VW | Vascular endothelial growth factor receptor 1 (VEGFR-1) | Y | 357 | 7x4 |
1MQ8 | Major group rhinovirus receptor (ICAM-1) | A | Integrin alpha-L beta-2 | B | 1004 | 14x1 |
1MQ8 | Major group rhinovirus receptor (ICAM-1) | A | Integrin alpha-L beta-2 | B | 1061 | 7x14 |
1MQ8 | Major group rhinovirus receptor (ICAM-1) | A | Integrin alpha-L beta-2 | B | 1062 | 16x8 |
1MQ8 | Major group rhinovirus receptor (ICAM-1) | A | Integrin alpha-L beta-2 | B | 1063 | 16x1 |
1P9M | Interleukin-6 (IL-6) | B | Interleukin-6 receptor | AC | 1456 | 7x18 |
1P9M | Interleukin-6 (IL-6) | B | Interleukin-6 receptor | AC | 1654 | 19x7 |
1P9M | Interleukin-6 (IL-6) | B | Interleukin-6 receptor | AC | 1655 | 19x5 |
2DSQ | Insulin-like growth factor-binding protein 1 (IGFBP-1) | G | Insulin-like growth factor I (IGF-I) | I | 1489 | 20x1 |
2DSQ | Insulin-like growth factor-binding protein 1 (IGFBP-1) | G | Insulin-like growth factor I (IGF-I) | I | 1490 | 18x2 |
2DSQ | Insulin-like growth factor-binding protein 1 (IGFBP-1) | G | Insulin-like growth factor I (IGF-I) | I | 1491 | 20x1 |
2FD6 | Urokinase plasminogen activator surface receptor (uPAR) | U | Urokinase-type plasminogen activator (uPA) | A | 976 | 15x19 |
2GRX | Protein tonB | C | Ferrichrome-iron receptor | A | 276 | 12x12 |
2GRX | Protein tonB | C | Ferrichrome-iron receptor | A | 277 | 7x6 |
2GSK | Protein tonB | B | Cobalamin receptor | A | 278 | 12x2 |
2GSK | Protein tonB | B | Cobalamin receptor | A | 279 | 7x6 |
2HYM | Interferon alpha/beta receptor 2 (IFN-R-2) | A | Interferon alpha-2 | B | 1759 | 7x10 |
4K3J | Hepatocyte growth factor receptor | B | Hepatocyte growth factor | A | 405 | 12x3 |
Other Protein-Protein Complex | ||||||
1FC2 | Fc domain of IgG (IGHG1,IGHG2,IGHG3,IGHG4) | D | Immunoglobulin G-binding protein A | C | 1778 | 10x2 |
1FC2 | Fc domain of IgG (IGHG1,IGHG2,IGHG3,IGHG4) | D | Immunoglobulin G-binding protein A | C | 1779 | 10x4 |
1G1S | P-selectin | A | P-selectin glycoprotein ligand 1 (PSGL-1) | D | 1190 | 15x5 |
1G1S | P-selectin | A | P-selectin glycoprotein ligand 1 (PSGL-1) | D | 1191 | 15x2 |
1HX1 | Heat shock cognate 71 kDa protein | A | BAG family molecular chaperone regulator 1 (BAG-1) | B | 47 | 15x8 |
1HX1 | BAG family molecular chaperone regulator 1 (BAG-1) | B | Heat shock cognate 71 kDa protein | A | 1153 | 12x5 |
1HX1 | BAG family molecular chaperone regulator 1 (BAG-1) | B | Heat shock cognate 71 kDa protein | A | 1154 | 12x8 |
1K4U | Neutrophil cytosol factor 2 (NCF-2) | S | Neutrophil cytosol factor 1 (NCF-1) | P | 139 | 9x37 |
1OC0 | Plasminogen activator inhibitor 1 (PAI-1) | A | Vitronectin | B | 41 | 7x1, 10x1, 11x8 |
1SQ0 | Platelet glycoprotein Ib alpha chain | B | von Willebrand factor (vWF) | A | 464 | 9x2 |
1SQ0 | Platelet glycoprotein Ib alpha chain | B | von Willebrand factor (vWF) | A | 465 | 9x3 |
1WLP | Cytochrome b-245 | A | Neutrophil cytosol factor 1 (NCF-1) | B | 60 | 9x33 |
1WLP | Neutrophil cytosol factor 1 (NCF-1) | B | Cytochrome b-245 light chain | A | 62 | 9x5, 6x4 |
1YCR | E3 ubiquitin-protein ligase Mdm2 | A | Cellular tumor antigen p53 | B | 1652 | 16x20 |
1YCR | E3 ubiquitin-protein ligase Mdm2 | A | Cellular tumor antigen p53 | B | 1653 | 12x5 |
1YCR | p53-binding domains of MDM2 | A | Cellular tumor antigen p53 | B | 1817 | 12x5 |
1YCR | p53-binding domains of MDM2 | A | Cellular tumor antigen p53 | B | 2696 | 12x7 |
2C9F | Penton protein | ABC | Fiber protein | T | 1386 | 6x35 |
2C9F | Penton protein | ABC | Fiber protein | T | 1387 | 6x3 |
2C9F | Fiber protein | STW | Penton protein | A | 1388 | 6x21 |
2C9F | Head domain of fiber protein | STW | Penton protein | A | 1389 | 6x22 |
2C9F | Shaft domain of fiber protein | STW | Penton protein | A | 1390 | 6x19 |
2C9F | Fiber protein | STW | Penton protein | A | 1391 | 6x2 |
3DAB | p53-binding domains of MDMX | EG | Cellular tumor antigen p53 | F | 1818 | 12x5 |
3DAB | p53-binding domains of MDMX | EG | Cellular tumor antigen p53 | F | 2697 | 12x4 |
3DOW | Gamma-aminobutyric acid receptor-associated protein | A | Calreticulin | B | 384 | 12x5 |
3EZB | Phosphoenolpyruvate-protein phosphotransferase | A | Phosphocarrier protein HPr | B | 1036 | 6x11 |
3EZB | Phosphoenolpyruvate-protein phosphotransferase | A | Phosphocarrier protein HPr | B | 1037 | 10x9 |
3EZB | Phosphoenolpyruvate-protein phosphotransferase | A | Phosphocarrier protein HPr | B | 1038 | 15x6 |
3EZB | Phosphocarrier protein HPr | B | Phosphoenolpyruvate-protein phosphotransferase | A | 1940 | 12x4 |
3RM2 | Prothrombin | HL | Hirudin variant-2 | I | 1816 | 7x1 |