2SN3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2sn3 by Molmil](/molmil-images/mine/2sn3) | STRUCTURE OF SCORPION TOXIN VARIANT-3 AT 1.2 ANGSTROMS RESOLUTION | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, SCORPION NEUROTOXIN (VARIANT 3) | Authors: | Zhao, B, Carson, M, Ealick, S.E, Bugg, C.E. | Deposit date: | 1992-02-20 | Release date: | 1994-01-31 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure of scorpion toxin variant-3 at 1.2 A resolution. J.Mol.Biol., 227, 1992
|
|
7UYU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7uyu by Molmil](/molmil-images/mine/7uyu) | Crystal structure of TYK2 kinase domain in complex with compound 30 | Descriptor: | 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
|
|
7UYR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7uyr by Molmil](/molmil-images/mine/7uyr) | Crystal structure of TYK2 kinase domain in complex with compound 12 | Descriptor: | 2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
|
|
7UYW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7uyw by Molmil](/molmil-images/mine/7uyw) | Crystal structure of JAK2 kinase domain in complex with compound 30 | Descriptor: | 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one, Tyrosine-protein kinase JAK2 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
|
|
7UYT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7uyt by Molmil](/molmil-images/mine/7uyt) | Crystal structure of TYK2 kinase domain in complex with compound 25 | Descriptor: | 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
|
|
7UYV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7uyv by Molmil](/molmil-images/mine/7uyv) | Crystal structure of JAK3 kinase domain in complex with compound 25 | Descriptor: | 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide, CHLORIDE ION, Tyrosine-protein kinase JAK3 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
|
|
7UYS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7uys by Molmil](/molmil-images/mine/7uys) | Crystal structure of TYK2 kinase domain in complex with compound 16 | Descriptor: | 2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
|
|
1HK5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1hk5 by Molmil](/molmil-images/mine/1hk5) | HUMAN SERUM ALBUMIN MUTANT R218H COMPLEXED WITH THYROXINE (3,3',5,5'-TETRAIODO-L-THYRONINE) and myristic acid (tetradecanoic acid) | Descriptor: | 3,5,3',5'-TETRAIODO-L-THYRONINE, MYRISTIC ACID, SERUM ALBUMIN | Authors: | Petitpas, I, Petersen, C.E, Ha, C.E, Bhattacharya, A.A, Zunszain, P.A, Ghuman, J, Bhagavan, N.V, Curry, S. | Deposit date: | 2003-03-05 | Release date: | 2003-05-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Basis of Albumin-Thyroxine Interactions and Familial Dysalbuminemic Hyperthyroxinemia Proc.Natl.Acad.Sci.USA, 100, 2003
|
|
1HK3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1hk3 by Molmil](/molmil-images/mine/1hk3) | Human serum albumin mutant r218p complexed with thyroxine (3,3',5,5'-tetraiodo-l-thyronine) | Descriptor: | 3,5,3',5'-TETRAIODO-L-THYRONINE, SERUM ALBUMIN | Authors: | Petitpas, I, Petersen, C.E, Ha, C.E, Bhattacharya, A.A, Zunszain, P.A, Ghuman, J, Bhagavan, N.V, Curry, S. | Deposit date: | 2003-03-05 | Release date: | 2003-05-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Basis of Albumin-Thyroxine Interactions and Familial Dysalbuminemic Hyperthyroxinemia Proc.Natl.Acad.Sci.USA, 100, 2003
|
|
1HK4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1hk4 by Molmil](/molmil-images/mine/1hk4) | HUMAN SERUM ALBUMIN COMPLEXED WITH THYROXINE (3,3',5,5'-TETRAIODO-L-THYRONINE) and myristic acid (tetradecanoic acid) | Descriptor: | 3,5,3',5'-TETRAIODO-L-THYRONINE, MYRISTIC ACID, SERUM ALBUMIN | Authors: | Petitpas, I, Petersen, C.E, Ha, C.E, Bhattacharya, A.A, Zunszain, P.A, Ghuman, J, Bhagavan, N.V, Curry, S. | Deposit date: | 2003-03-05 | Release date: | 2003-05-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Basis of Albumin-Thyroxine Interactions and Familial Dysalbuminemic Hyperthyroxinemia Proc.Natl.Acad.Sci.USA, 100, 2003
|
|
1HK2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1hk2 by Molmil](/molmil-images/mine/1hk2) | HUMAN SERUM ALBUMIN MUTANT R218H COMPLEXED WITH THYROXINE (3,3',5,5'-TETRAIODO-L-THYRONINE) | Descriptor: | 3,5,3',5'-TETRAIODO-L-THYRONINE, SERUM ALBUMIN | Authors: | Petitpas, I, Petersen, C.E, Ha, C.E, Bhattacharya, A.A, Zunszain, P.A, Ghuman, J, Bhagavan, N.V, Curry, S. | Deposit date: | 2003-03-05 | Release date: | 2003-05-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Basis of Albumin-Thyroxine Interactions and Familial Dysalbuminemic Hyperthyroxinemia Proc.Natl.Acad.Sci.USA, 100, 2003
|
|
1HK1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1hk1 by Molmil](/molmil-images/mine/1hk1) | HUMAN SERUM ALBUMIN COMPLEXED WITH THYROXINE (3,3',5,5'-TETRAIODO-L-THYRONINE) | Descriptor: | 3,5,3',5'-TETRAIODO-L-THYRONINE, SERUM ALBUMIN | Authors: | Petitpas, I, Petersen, C.E, Ha, C.E, Bhattacharya, A.A, Zunszain, P.A, Ghuman, J, Bhagavan, N.V, Curry, S. | Deposit date: | 2003-03-05 | Release date: | 2003-05-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structural Basis of Albumin-Thyroxine Interactions and Familial Dysalbuminemic Hyperthyroxinemia Proc.Natl.Acad.Sci.USA, 100, 2003
|
|
8FJV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fjv by Molmil](/molmil-images/mine/8fjv) | Human GAR transformylase in complex with GAR substrate and AGF362 inhibitor | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | Authors: | Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2022-12-20 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria. J.Med.Chem., 66, 2023
|
|
8FJX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fjx by Molmil](/molmil-images/mine/8fjx) | Human GAR transformylase in complex with GAR substrate and AGF320 inhibitor | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophene-2-carbonyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | Authors: | Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2022-12-20 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria. J.Med.Chem., 66, 2023
|
|
8FJY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fjy by Molmil](/molmil-images/mine/8fjy) | Human GAR transformylase in complex with GAR substrate and AGF291 inhibitor | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | Authors: | Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2022-12-20 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria. J.Med.Chem., 66, 2023
|
|
8FJW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fjw by Molmil](/molmil-images/mine/8fjw) | Human GAR transformylase in complex with GAR substrate and AGF347 inhibitor | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | Authors: | Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2022-12-20 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria. J.Med.Chem., 66, 2023
|
|
8FJT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fjt by Molmil](/molmil-images/mine/8fjt) | Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and AGF362 inhibitor | Descriptor: | GLYCINE, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid, ... | Authors: | Katinas, J.M, Dann III, C.E. | Deposit date: | 2022-12-20 | Release date: | 2023-09-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria. J.Med.Chem., 66, 2023
|
|
8FJU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fju by Molmil](/molmil-images/mine/8fju) | Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and AGF347 inhibitor | Descriptor: | N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-glutamic acid, Serine hydroxymethyltransferase, ... | Authors: | Katinas, J.M, Dann III, C.E. | Deposit date: | 2022-12-20 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria. J.Med.Chem., 66, 2023
|
|
5V17
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5v17 by Molmil](/molmil-images/mine/5v17) | |
5V16
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5v16 by Molmil](/molmil-images/mine/5v16) | |
8B56
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8b56 by Molmil](/molmil-images/mine/8b56) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9 | Descriptor: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ... | Authors: | Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P. | Deposit date: | 2022-09-21 | Release date: | 2023-08-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.823 Å) | Cite: | Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors. J.Med.Chem., 65, 2022
|
|
8C6G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8c6g by Molmil](/molmil-images/mine/8c6g) | |
8C68
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8c68 by Molmil](/molmil-images/mine/8c68) | |
8C6E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8c6e by Molmil](/molmil-images/mine/8c6e) | |
8C9W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8c9w by Molmil](/molmil-images/mine/8c9w) | Crystal structure of the adenosine A2A receptor (construct A2A-PSB2-bRIL) complexed with Etrumadenant at the orthosteric pocket | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile, ... | Authors: | Strater, N, Claff, T, Schlegel, J.G, Voss, J.H, Vaassen, V, Muller, C.E. | Deposit date: | 2023-01-23 | Release date: | 2023-07-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.114 Å) | Cite: | Crystal structure of adenosine A 2A receptor in complex with clinical candidate Etrumadenant reveals unprecedented antagonist interaction. Commun Chem, 6, 2023
|
|