5T2B
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![BU of 5t2b by Molmil](/molmil-images/mine/5t2b) | mPI3Kd IN COMPLEX WITH 5e | Descriptor: | 5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | Deposit date: | 2016-08-23 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5T2I
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![BU of 5t2i by Molmil](/molmil-images/mine/5t2i) | mPI3Kd IN COMPLEX WITH 7k | Descriptor: | 1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-4-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | Deposit date: | 2016-08-23 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5T2D
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![BU of 5t2d by Molmil](/molmil-images/mine/5t2d) | mPI3Kd IN COMPLEX WITH 7j | Descriptor: | 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-~{N},~{N}-dimethyl-pyrazole-1-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | Deposit date: | 2016-08-23 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5T2M
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![BU of 5t2m by Molmil](/molmil-images/mine/5t2m) | mPI3Kd IN COMPLEX WITH 7m | Descriptor: | 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]benzamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | Deposit date: | 2016-08-23 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5T2G
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![BU of 5t2g by Molmil](/molmil-images/mine/5t2g) | mPI3Kd IN COMPLEX WITH 7i | Descriptor: | 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | Deposit date: | 2016-08-23 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5T28
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![BU of 5t28 by Molmil](/molmil-images/mine/5t28) | mPI3Kd IN COMPLEX WITH 5k | Descriptor: | 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | Deposit date: | 2016-08-23 | Release date: | 2017-04-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5T2L
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![BU of 5t2l by Molmil](/molmil-images/mine/5t2l) | mPI3Kd IN COMPLEX WITH 7l | Descriptor: | 1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-3-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | Deposit date: | 2016-08-23 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5W27
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![BU of 5w27 by Molmil](/molmil-images/mine/5w27) | Crystal structure of TnmS3 in complex with tiancimycin (TNM B) | Descriptor: | Glyoxalase/bleomycin resisance protein/dioxygenase, methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate | Authors: | Chang, C.Y, Chang, C, Nocek, B, Rudolf, J.D, Joachimiak, A, Phillips Jr, G.N, SHen, B, Enzyme Discovery for Natural Product Biosynthesis (NatPro), Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2017-06-05 | Release date: | 2018-06-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of TnmS3 in complex with tiancimycin (TNM B) To Be Published
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1KAV
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![BU of 1kav by Molmil](/molmil-images/mine/1kav) | Human Tyrosine Phosphatase 1B Complexed with an Inhibitor | Descriptor: | PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1, [(4-{4-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-BUTYL}-PHENYL)-DIFLUORO-METHYL]-PHOSPHONIC ACID | Authors: | Jia, Z, Ye, Q, Dinaut, A.N, Wang, Q, Waddleton, D, Payette, P, Ramachandran, C, Kennedy, B, Hum, G, Taylor, S.D. | Deposit date: | 2001-11-03 | Release date: | 2002-06-19 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure of protein tyrosine phosphatase 1B in complex with inhibitors bearing two phosphotyrosine mimetics. J.Med.Chem., 44, 2001
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3LLV
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![BU of 3llv by Molmil](/molmil-images/mine/3llv) | The Crystal Structure of the NAD(P)-binding domain of an Exopolyphosphatase-related protein from Archaeoglobus fulgidus to 1.7A | Descriptor: | Exopolyphosphatase-related protein, PHOSPHATE ION | Authors: | Stein, A.J, Chang, C, Weger, A, Hendricks, R, Clancy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2010-01-29 | Release date: | 2010-02-09 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Crystal Structure of the NAD(P)-binding domain of an Exopolyphosphatase-related protein from Archaeoglobus fulgidus to 1.7A To be Published
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6ST8
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![BU of 6st8 by Molmil](/molmil-images/mine/6st8) | Crystal structure of the strawberry pathogenesis-related 10 (PR-10) Fra a 1.02 protein | Descriptor: | Major strawberry allergen Fra a 1-2 | Authors: | Orozco-Navarrete, B, Kaczmarska, Z, Dupeux, F, Pott, D, Diaz Perales, A, Casanal, A, Marquez, J.A, Valpuesta, V, Merchante, C. | Deposit date: | 2019-09-10 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Structural Bases for the Allergenicity of Fra a 1.02 in Strawberry Fruits. J.Agric.Food Chem., 68, 2020
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8JFC
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![BU of 8jfc by Molmil](/molmil-images/mine/8jfc) | V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 6 (B21591), NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M. | Deposit date: | 2023-05-17 | Release date: | 2023-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy. Rsc Med Chem, 14, 2023
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8JFB
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![BU of 8jfb by Molmil](/molmil-images/mine/8jfb) | V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 4 (B21588), NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M. | Deposit date: | 2023-05-17 | Release date: | 2023-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy. Rsc Med Chem, 14, 2023
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8JFD
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![BU of 8jfd by Molmil](/molmil-images/mine/8jfd) | V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 8 (B21594), NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M. | Deposit date: | 2023-05-17 | Release date: | 2023-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy. Rsc Med Chem, 14, 2023
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5F3K
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![BU of 5f3k by Molmil](/molmil-images/mine/5f3k) | X-Ray Crystallographic Structure of hTrap1 N-terminal Domain-apo | Descriptor: | Heat shock protein 75 kDa, mitochondrial | Authors: | Sung, N, Lee, J, Kim, J, Chang, C, Joachimiak, A, Lee, S, Tsai, F.T.F. | Deposit date: | 2015-12-02 | Release date: | 2016-03-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Mitochondrial Hsp90 is a ligand-activated molecular chaperone coupling ATP binding to dimer closure through a coiled-coil intermediate. Proc.Natl.Acad.Sci.USA, 113, 2016
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5F5R
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![BU of 5f5r by Molmil](/molmil-images/mine/5f5r) | TRAP1N-ADPNP | Descriptor: | Heat shock protein 75 kDa, mitochondrial, MAGNESIUM ION, ... | Authors: | Tsai, F.T.F, Lee, S, Sung, N, Lee, J, Chang, C, Joachimiak, A. | Deposit date: | 2015-12-04 | Release date: | 2016-03-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mitochondrial Hsp90 is a ligand-activated molecular chaperone coupling ATP binding to dimer closure through a coiled-coil intermediate. Proc.Natl.Acad.Sci.USA, 113, 2016
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2AYW
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![BU of 2ayw by Molmil](/molmil-images/mine/2ayw) | Crystal Structure of the complex formed between trypsin and a designed synthetic highly potent inhibitor in the presence of benzamidine at 0.97 A resolution | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHOXYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO]CARBONYL}BENZOIC ACID, BENZAMIDINE, ... | Authors: | Sherawat, M, Kaur, P, Perbandt, M, Betzel, C, Slusarchyk, W.A, Bisacchi, G.S, Chang, C, Jacobson, B.L, Einspahr, H.M, Singh, T.P. | Deposit date: | 2005-09-09 | Release date: | 2006-01-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Structure of the complex of trypsin with a highly potent synthetic inhibitor at 0.97 A resolution. Acta Crystallogr.,Sect.D, 63, 2007
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6STB
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![BU of 6stb by Molmil](/molmil-images/mine/6stb) | Crystal structure of the strawberry pathogenesis-related 10 (PR-10) Fra a 1.02 protein, Q64W mutant | Descriptor: | Major strawberry allergen Fra a 1-2 | Authors: | Orozco-Navarrete, B, Kaczmarska, Z, Dupeux, F, Pott, D, Diaz Perales, A, Casanal, A, Marquez, J.A, Valpuesta, V, Merchante, C. | Deposit date: | 2019-09-10 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structural Bases for the Allergenicity of Fra a 1.02 in Strawberry Fruits. J.Agric.Food Chem., 68, 2020
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6ST9
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![BU of 6st9 by Molmil](/molmil-images/mine/6st9) | Crystal structure of the strawberry pathogenesis-related 10 (PR-10) Fra a 1.02 protein, D48R mutant | Descriptor: | CHLORIDE ION, Major strawberry allergen Fra a 1-2 | Authors: | Orozco-Navarrete, B, Kaczmarska, Z, Dupeux, F, Pott, D, Diaz Perales, A, Casanal, A, Marquez, J.A, Valpuesta, V, Merchante, C. | Deposit date: | 2019-09-10 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural Bases for the Allergenicity of Fra a 1.02 in Strawberry Fruits. J.Agric.Food Chem., 68, 2020
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6STA
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![BU of 6sta by Molmil](/molmil-images/mine/6sta) | Crystal structure of the strawberry pathogenesis-related 10 (PR-10) Fra a 1.02 protein, E46A D48A mutant | Descriptor: | Major strawberry allergen Fra a 1-2 | Authors: | Orozco-Navarrete, B, Kaczmarska, Z, Dupeux, F, Pott, D, Diaz Perales, A, Casanal, A, Marquez, J.A, Valpuesta, V, Merchante, C. | Deposit date: | 2019-09-10 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Structural Bases for the Allergenicity of Fra a 1.02 in Strawberry Fruits. J.Agric.Food Chem., 68, 2020
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2QM2
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![BU of 2qm2 by Molmil](/molmil-images/mine/2qm2) | Putative HopJ type III effector protein from Vibrio parahaemolyticus | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, POTASSIUM ION, ... | Authors: | Kim, Y, Chang, C, Volkart, L, Abdullah, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2007-07-13 | Release date: | 2007-07-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Crystal Structure of Putative HopJ type III Effector Protein from Vibrio parahaemolyticus. To be Published
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3CBT
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![BU of 3cbt by Molmil](/molmil-images/mine/3cbt) | Crystal structure of SC4828, a unique phosphatase from Streptomyces coelicolor | Descriptor: | MAGNESIUM ION, Phosphatase SC4828, SODIUM ION | Authors: | Singer, A.U, Xu, X, Chang, C, Zheng, H, Edwards, A.M, Joachimiak, A, Yakunin, A.F, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2008-02-22 | Release date: | 2008-03-25 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of SC4828, a unique phosphatase from Streptomyces coelicolor. To be Published
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5HPH
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![BU of 5hph by Molmil](/molmil-images/mine/5hph) | Structure of TRAP1 fragment | Descriptor: | GLYCEROL, Heat shock protein 75 kDa, mitochondrial, ... | Authors: | Sung, N, Chang, C, Lee, S, Tsai, F.T.F. | Deposit date: | 2016-01-20 | Release date: | 2016-08-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.429 Å) | Cite: | 2.4 angstrom resolution crystal structure of human TRAP1NM, the Hsp90 paralog in the mitochondrial matrix. Acta Crystallogr D Struct Biol, 72, 2016
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1Q6T
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![BU of 1q6t by Molmil](/molmil-images/mine/1q6t) | THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 11 | Descriptor: | 6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID, MAGNESIUM ION, Protein-tyrosine phosphatase, ... | Authors: | Scapin, G, Patel, S.B, Becker, J.W, Wang, Q, Desponts, C, Waddleton, D, Skorey, K, Cromlish, W, Bayly, C, Therien, M, Gauthier, J.Y, Li, C.S, Lau, C.K, Ramachandran, C, Kennedy, B.P, Asante-Appiah, E. | Deposit date: | 2003-08-13 | Release date: | 2003-09-30 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B Biochemistry, 42, 2003
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1Q6N
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![BU of 1q6n by Molmil](/molmil-images/mine/1q6n) | THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 4 | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Protein-tyrosine phosphatase, ... | Authors: | Scapin, G, Patel, S.B, Becker, J.W, Wang, Q, Desponts, C, Waddleton, D, Skorey, K, Cromlish, W, Bayly, C, Therien, M, Gauthier, J.Y, Li, C.S, Lau, C.K, Ramachandran, C, Kennedy, B.P, Asante-Appiah, E. | Deposit date: | 2003-08-13 | Release date: | 2003-09-30 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B Biochemistry, 42, 2003
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