4RTU
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6S88
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![BU of 6s88 by Molmil](/molmil-images/mine/6s88) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-((1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)sulfonyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-08 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6RV1
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![BU of 6rv1 by Molmil](/molmil-images/mine/6rv1) | human Alanine:Glyoxylate Aminotransferase major allele (AGT-Ma) | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Serine--pyruvate aminotransferase | Authors: | Giardina, G, Cutruzzola, F, Cellini, B, Mirco, D. | Deposit date: | 2019-05-30 | Release date: | 2020-04-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Cycloserine enantiomers are reversible inhibitors of human alanine:glyoxylate aminotransferase: implications for Primary Hyperoxaluria type 1. Biochem.J., 476, 2019
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6RWC
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6U30
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![BU of 6u30 by Molmil](/molmil-images/mine/6u30) | The crystal structure of 4-pyridin-3-ylbenzoate-bound CYP199A4 | Descriptor: | 4-(pyridin-3-yl)benzoic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | Deposit date: | 2019-08-21 | Release date: | 2020-02-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.655 Å) | Cite: | Biophysical Techniques for Distinguishing Ligand Binding Modes in Cytochrome P450 Monooxygenases. Biochemistry, 59, 2020
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6U31
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![BU of 6u31 by Molmil](/molmil-images/mine/6u31) | The crystal structure of 4-(1H-imidazol-1-yl)benzoate-bound CYP199A4 | Descriptor: | 4-(1H-imidazol-1-yl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | Deposit date: | 2019-08-21 | Release date: | 2020-08-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.578 Å) | Cite: | To Be, or Not to Be, an Inhibitor: A Comparison of Azole Interactions with and Oxidation by a Cytochrome P450 Enzyme. Inorg.Chem., 61, 2022
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6UIU
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![BU of 6uiu by Molmil](/molmil-images/mine/6uiu) | Artificial Iron Proteins: Modelling the Active Sites in Non-Heme Dioxygenases | Descriptor: | N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide, Streptavidin | Authors: | Miller, K.R, Paretsky, J.D, Follmer, A.H, Heinisch, T, Mittra, K, Gul, S, Kim, I.-S, Fuller, F.D, Batyuk, A, Sutherlin, K.D, Brewster, A.S, Bhowmick, A, Sauter, N.K, Kern, J, Yano, J, Green, M.T, Ward, T.R, Borovik, A.S. | Deposit date: | 2019-10-01 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Artificial Iron Proteins: Modeling the Active Sites in Non-Heme Dioxygenases. Inorg.Chem., 59, 2020
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6U9L
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![BU of 6u9l by Molmil](/molmil-images/mine/6u9l) | Imidazole-triggered RAS-specific subtilisin SUBT_BACAM | Descriptor: | GLYCEROL, POTASSIUM ION, SUBTILISIN BPN', ... | Authors: | Toth, E.A, Bryan, P.N, Orban, J. | Deposit date: | 2019-09-09 | Release date: | 2020-09-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Engineering subtilisin proteases that specifically degrade active RAS. Commun Biol, 4, 2021
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6UF0
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![BU of 6uf0 by Molmil](/molmil-images/mine/6uf0) | Crystal structure of N-(4-((4-methoxy-N-(2,2,2-trifluoroethyl)phenyl)sulfonamido)isoquinolin-1-yl)-N-((4-methoxyphenyl)sulfonyl)glycine bound to human Keap1 Kelch domain | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, Kelch-like ECH-associated protein 1, ... | Authors: | Lazzara, P.R, David, B.P, Ankireddy, A, Richardson, B.G, Dye, K, Ratia, K.M, Reddy, S.P, Moore, T.W. | Deposit date: | 2019-09-23 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Isoquinoline Kelch-like ECH-Associated Protein 1-Nuclear Factor (Erythroid-Derived 2)-like 2 (KEAP1-NRF2) Inhibitors with High Metabolic Stability. J.Med.Chem., 63, 2020
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6UJI
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5W5O
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5W5J
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5WB6
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![BU of 5wb6 by Molmil](/molmil-images/mine/5wb6) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-06-28 | Release date: | 2017-08-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Macrocyclic factor XIa inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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8AVD
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![BU of 8avd by Molmil](/molmil-images/mine/8avd) | Cryo-EM structure for a 3:3 complex between mouse leptin and the mouse LEP-R ectodomain (local refinement) | Descriptor: | Leptin, Leptin receptor, NICKEL (II) ION | Authors: | Verstraete, K, Savvides, S.N, Verschueren, K.G, Tsirigotaki, A. | Deposit date: | 2022-08-26 | Release date: | 2023-04-05 | Last modified: | 2023-04-26 | Method: | ELECTRON MICROSCOPY (4.42 Å) | Cite: | Mechanism of receptor assembly via the pleiotropic adipokine Leptin. Nat.Struct.Mol.Biol., 30, 2023
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5A2E
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![BU of 5a2e by Molmil](/molmil-images/mine/5a2e) | Extracellular SRCR domains of human CD6 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, T-CELL DIFFERENTIATION ANTIGEN CD6 | Authors: | Chappell, P.E, Johnson, S, Lea, S.M, Brown, M.H. | Deposit date: | 2015-05-18 | Release date: | 2015-07-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Structures of Cd6 and its Ligand Cd166 Give Insight Into Their Interaction. Structure, 23, 2015
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4ZLO
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![BU of 4zlo by Molmil](/molmil-images/mine/4zlo) | Serine/threonine-protein kinase PAK1 complexed with a dibenzodiazepine: identification of an allosteric site on PAK1 | Descriptor: | 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine, GLYCEROL, Serine/threonine-protein kinase PAK 1 | Authors: | Bellamacina, C.R, Bussiere, D.E. | Deposit date: | 2015-05-01 | Release date: | 2015-08-05 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor. Acs Med.Chem.Lett., 6, 2015
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4V0V
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![BU of 4v0v by Molmil](/molmil-images/mine/4v0v) | The crystal structure of mouse PP1G in complex with truncated human PPP1R15B (631-660) | Descriptor: | MANGANESE (II) ION, PROTEIN PHOSPHATASE 1 REGULATORY SUBUNIT 15B, SERINE/THREONINE-PROTEIN PHOSPHATASE PP1-GAMMA CATALYTIC SUBUNIT, ... | Authors: | Chen, R, Yan, Y, Casado, A.C, Ron, D, Read, R.J. | Deposit date: | 2014-09-18 | Release date: | 2015-03-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | G-actin provides substrate-specificity to eukaryotic initiation factor 2 alpha holophosphatases. Elife, 4, 2015
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4V08
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![BU of 4v08 by Molmil](/molmil-images/mine/4v08) | Inhibited dimeric pseudorabies virus protease pUL26N at 2 A resolution | Descriptor: | CHLORIDE ION, DIISOPROPYL PHOSPHONATE, MAGNESIUM ION, ... | Authors: | Zuehlsdorf, M, Werten, S, Palm, G.J, Hinrichs, W. | Deposit date: | 2014-09-11 | Release date: | 2015-07-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Dimerization-Induced Allosteric Changes of the Oxyanion-Hole Loop Activate the Pseudorabies Virus Assemblin Pul26N, a Herpesvirus Serine Protease Plos Pathog., 11, 2015
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4ZK5
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![BU of 4zk5 by Molmil](/molmil-images/mine/4zk5) | MAP4K4 in complex with inhibitor GNE-495 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide, MAGNESIUM ION, ... | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2015-04-29 | Release date: | 2015-09-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Structure-Based Design of GNE-495, a Potent and Selective MAP4K4 Inhibitor with Efficacy in Retinal Angiogenesis. Acs Med.Chem.Lett., 6, 2015
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4URJ
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![BU of 4urj by Molmil](/molmil-images/mine/4urj) | Crystal structure of human BJ-TSA-9 | Descriptor: | 1,2-ETHANEDIOL, PROTEIN FAM83A | Authors: | Pinkas, D.M, Sanvitale, C, Wang, D, Krojer, T, Kopec, J, Chaikuad, A, Dixon Clarke, S, Berridge, G, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Bullock, A. | Deposit date: | 2014-06-30 | Release date: | 2014-10-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Crystal Structure of Human Bj-Tsa-9 To be Published
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4UT4
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![BU of 4ut4 by Molmil](/molmil-images/mine/4ut4) | Burkholderia pseudomallei heptokinase WcbL, D-mannose complex. | Descriptor: | CHLORIDE ION, PUTATIVE SUGAR KINASE, alpha-D-mannopyranose | Authors: | Vivoli, M, Isupov, M.N, Nicholas, R, Hill, A, Scott, A, Kosma, P, Prior, J, Harmer, N.J. | Deposit date: | 2014-07-18 | Release date: | 2016-01-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. Chem.Biol., 22, 2015
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4UZ5
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4V1K
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![BU of 4v1k by Molmil](/molmil-images/mine/4v1k) | SeMet structure of a novel carbohydrate binding module from glycoside hydrolase family 9 (Cel9A) from Ruminococcus flavefaciens FD-1 | Descriptor: | 2-HYDROXY BUTANE-1,4-DIOL, CALCIUM ION, CARBOHYDRATE BINDING MODULE, ... | Authors: | Venditto, I, Goyal, A, Thompson, A, Ferreira, L.M.A, Fontes, C.M.G.A, Najmudin, S. | Deposit date: | 2014-09-29 | Release date: | 2016-01-20 | Last modified: | 2018-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Complexity of the Ruminococcus Flavefaciens Cellulosome Reflects an Expansion in Glycan Recognition. Proc.Natl.Acad.Sci.USA, 113, 2016
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7SJ3
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![BU of 7sj3 by Molmil](/molmil-images/mine/7sj3) | Structure of CDK4-Cyclin D3 bound to abemaciclib | Descriptor: | Cyclin-dependent kinase 4, G1/S-specific cyclin-D3, N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine | Authors: | Hilgers, M.T, Pelletier, L.A. | Deposit date: | 2021-10-15 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Structure of CDK4-Cyclin D3 bound to abemaciclib To Be Published
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4ZTL
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![BU of 4ztl by Molmil](/molmil-images/mine/4ztl) | Irak4-inhibitor co-structure | Descriptor: | (1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol, Interleukin-1 receptor-associated kinase 4 | Authors: | Fischmann, T.O. | Deposit date: | 2015-05-14 | Release date: | 2015-09-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Discovery and Structure Enabled Synthesis of 2,6-Diaminopyrimidin-4-one IRAK4 Inhibitors. Acs Med.Chem.Lett., 6, 2015
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