3UDD
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![BU of 3udd by Molmil](/molmil-images/mine/3udd) | Tankyrase-1 in complex with small molecule inhibitor | Descriptor: | 3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole, GLYCEROL, SULFATE ION, ... | Authors: | Kirby, C.A, Stams, T. | Deposit date: | 2011-10-28 | Release date: | 2012-02-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | [1,2,4]triazol-3-ylsulfanylmethyl)-3-phenyl-[1,2,4]oxadiazoles: antagonists of the Wnt pathway that inhibit tankyrases 1 and 2 via novel adenosine pocket binding. J.Med.Chem., 55, 2012
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6GXA
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![BU of 6gxa by Molmil](/molmil-images/mine/6gxa) | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 2 | Descriptor: | (~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-06-27 | Release date: | 2018-08-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis. ChemMedChem, 13, 2018
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5JRQ
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![BU of 5jrq by Molmil](/molmil-images/mine/5jrq) | BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-6-VEM | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide, ... | Authors: | Grasso, M.J, Marmorstein, R. | Deposit date: | 2016-05-06 | Release date: | 2016-09-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.287 Å) | Cite: | Chemically Linked Vemurafenib Inhibitors Promote an Inactive BRAF(V600E) Conformation. Acs Chem.Biol., 11, 2016
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5TTU
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![BU of 5ttu by Molmil](/molmil-images/mine/5ttu) | Jak3 with covalent inhibitor 7 | Descriptor: | 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one, SULFATE ION, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-11-04 | Release date: | 2017-02-22 | Last modified: | 2017-03-22 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans. J. Med. Chem., 60, 2017
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5TTS
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![BU of 5tts by Molmil](/molmil-images/mine/5tts) | Jak3 with covalent inhibitor 4 | Descriptor: | 1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-11-04 | Release date: | 2017-02-22 | Last modified: | 2017-03-22 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans. J. Med. Chem., 60, 2017
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5TTV
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![BU of 5ttv by Molmil](/molmil-images/mine/5ttv) | Jak3 with covalent inhibitor 6 | Descriptor: | N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-11-04 | Release date: | 2017-02-22 | Last modified: | 2017-03-22 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans. J. Med. Chem., 60, 2017
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2BEH
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![BU of 2beh by Molmil](/molmil-images/mine/2beh) | Crystal structure of antithrombin variant S137A/V317C/T401C with plasma latent antithrombin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antithrombin-III, ... | Authors: | Johnson, D.J, Luis, S.A, Huntington, J.A. | Deposit date: | 2005-10-24 | Release date: | 2005-11-01 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of monomeric native antithrombin reveals a novel reactive center loop conformation. J.Biol.Chem., 281, 2006
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5JSM
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![BU of 5jsm by Molmil](/molmil-images/mine/5jsm) | |
5CS2
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![BU of 5cs2 by Molmil](/molmil-images/mine/5cs2) | Crystal structure of Plasmodium falciparum diadenosine triphosphate hydrolase in complex with Cyclomarin A | Descriptor: | CHLORIDE ION, Cyclomarin A, Histidine triad protein | Authors: | Ostermann, N, Schmitt, E, Gerhartz, B, Hinniger, A, Delmas, C. | Deposit date: | 2015-07-23 | Release date: | 2015-10-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Gift from Nature: Cyclomarin A Kills Mycobacteria and Malaria Parasites by Distinct Modes of Action. Chembiochem, 16, 2015
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5CY3
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![BU of 5cy3 by Molmil](/molmil-images/mine/5cy3) | |
2D4Q
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![BU of 2d4q by Molmil](/molmil-images/mine/2d4q) | Crystal structure of the Sec-PH domain of the human neurofibromatosis type 1 protein | Descriptor: | Neurofibromin, OXTOXYNOL-10, PYROPHOSPHATE 2- | Authors: | D'angelo, I, Welti, S, Bonneau, F, Scheffzek, K. | Deposit date: | 2005-10-22 | Release date: | 2006-03-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A novel bipartite phospholipid-binding module in the neurofibromatosis type 1 protein Embo Rep., 7, 2006
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4QP4
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![BU of 4qp4 by Molmil](/molmil-images/mine/4qp4) | |
4QPA
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![BU of 4qpa by Molmil](/molmil-images/mine/4qpa) | |
4QP7
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![BU of 4qp7 by Molmil](/molmil-images/mine/4qp7) | |
4QP3
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![BU of 4qp3 by Molmil](/molmil-images/mine/4qp3) | |
4QP6
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![BU of 4qp6 by Molmil](/molmil-images/mine/4qp6) | |
4QP2
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![BU of 4qp2 by Molmil](/molmil-images/mine/4qp2) | |
4QP8
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![BU of 4qp8 by Molmil](/molmil-images/mine/4qp8) | |
4QP1
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![BU of 4qp1 by Molmil](/molmil-images/mine/4qp1) | |
4QP9
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![BU of 4qp9 by Molmil](/molmil-images/mine/4qp9) | |
2B5T
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![BU of 2b5t by Molmil](/molmil-images/mine/2b5t) | 2.1 Angstrom structure of a nonproductive complex between antithrombin, synthetic heparin mimetic SR123781 and two S195A thrombin molecules | Descriptor: | 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-sulfonato-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-beta-D-glucopyranuronic acid-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-alpha-L-idopyranuronic acid-(1-4)-methyl 3-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Johnson, D.J, Li, W, Luis, S.A, Carrell, R.W, Huntington, J.A. | Deposit date: | 2005-09-29 | Release date: | 2006-09-19 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of monomeric native antithrombin reveals a novel reactive center loop conformation. J.Biol.Chem., 281, 2006
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5GAJ
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![BU of 5gaj by Molmil](/molmil-images/mine/5gaj) | Solution NMR structure of De novo designed PLOOP2X3_50 fold protein, Northeast Structural Genomics Consortium (NESG) target OR258 | Descriptor: | DE NOVO DESIGNED PROTEIN OR258 | Authors: | Liu, G, Castelllanos, J, Koga, R, Koga, N, Xiao, R, Pederson, K, Janjua, H, Kohan, E, Acton, T.B, Kornhaber, G, Everett, J, Baker, D, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2015-12-01 | Release date: | 2016-01-06 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Solution NMR structure De novo designed PLOOP2X3_50 fold protein, Northeast Structural Genomics Consortium (NESG) target OR258 To Be Published
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4BZ8
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![BU of 4bz8 by Molmil](/molmil-images/mine/4bz8) | Crystal structure of Schistosoma mansoni HDAC8 complexed with J1038 | Descriptor: | (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydroxamic acid, HISTONE DEACETYLASE 8, POTASSIUM ION, ... | Authors: | Marek, M, Romier, C. | Deposit date: | 2013-07-24 | Release date: | 2013-08-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni. Plos Pathog., 9, 2013
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1MFT
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![BU of 1mft by Molmil](/molmil-images/mine/1mft) | Crystal Structure Of Four-Helix Bundle Model | Descriptor: | Four-helix bundle model, ZINC ION | Authors: | Lahr, S.J, Stayrook, S.E, North, B, Kaplan, J, Geremia, S, DeGrado, W. | Deposit date: | 2002-08-13 | Release date: | 2004-01-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Analysis and Design of Turns in alpha-Helical Hairpins J.Mol.Biol., 346, 2005
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4GHO
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![BU of 4gho by Molmil](/molmil-images/mine/4gho) | |