7LNI
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![BU of 7lni by Molmil](/molmil-images/mine/7lni) | SeMet CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Cheng, X, Zhou, J. | Deposit date: | 2021-02-07 | Release date: | 2021-05-19 | Last modified: | 2021-07-14 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Clostridioides difficile specific DNA adenine methyltransferase CamA squeezes and flips adenine out of DNA helix. Nat Commun, 12, 2021
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4N7X
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7LT5
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![BU of 7lt5 by Molmil](/molmil-images/mine/7lt5) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Cofactor SAH | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Cheng, X, Zhou, J. | Deposit date: | 2021-02-18 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Clostridioides difficile specific DNA adenine methyltransferase CamA squeezes and flips adenine out of DNA helix. Nat Commun, 12, 2021
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4JII
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![BU of 4jii by Molmil](/molmil-images/mine/4jii) | Crystal Structure Of AKR1B10 Complexed With NADP+ And Zopolrestat | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Zhang, L, Zheng, X, Zhang, H, Zhao, Y, Chen, K, Zhai, J, Hu, X, Structural Genomics Consortium (SGC) | Deposit date: | 2013-03-06 | Release date: | 2013-10-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111). Febs Lett., 587, 2013
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3QLC
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7LNJ
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6UMX
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![BU of 6umx by Molmil](/molmil-images/mine/6umx) | Structural basis for specific inhibition of extracellular activation of pro/latent myostatin by SRK-015 | Descriptor: | GL29H4-16 Fab Heavy Chain,GL29H4-16 Fab Heavy Chain, GL29H4-16 Fab Light Chain,GL29H4-16 Fab Light Chain, GLYCEROL, ... | Authors: | Dagbay, K.B, Treece, E, Streich Jr, F.C, Jackson, J.W, Faucette, R.R, Nikiforov, A, Lin, S.C, Bostion, C.J, Nicholls, S.B, Capili, A.D, Carven, G.J. | Deposit date: | 2019-10-10 | Release date: | 2020-02-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Structural basis of specific inhibition of extracellular activation of pro- or latent myostatin by the monoclonal antibody SRK-015. J.Biol.Chem., 295, 2020
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1YYE
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![BU of 1yye by Molmil](/molmil-images/mine/1yye) | Crystal structure of estrogen receptor beta complexed with way-202196 | Descriptor: | 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE, Estrogen receptor beta, STEROID RECEPTOR COACTIVATOR-1 | Authors: | Mewshaw, R.E, Edsall Jr, R.J, Yang, C, Manas, E.S, Xu, Z.B, Henderson, R.A, Keith Jr, J.C, Harris, H.A. | Deposit date: | 2005-02-24 | Release date: | 2006-02-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | ERbeta ligands. 3. Exploiting two binding orientations of the 2-phenylnaphthalene scaffold to achieve ERbeta selectivity J.Med.Chem., 48, 2005
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2IAE
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![BU of 2iae by Molmil](/molmil-images/mine/2iae) | Crystal structure of a protein phosphatase 2A (PP2A) holoenzyme. | Descriptor: | MANGANESE (II) ION, Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit gamma isoform, Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform, ... | Authors: | Cho, U.S, Xu, W. | Deposit date: | 2006-09-07 | Release date: | 2006-12-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Crystal structure of a protein phosphatase 2A heterotrimeric holoenzyme. Nature, 445, 2007
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4BOQ
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![BU of 4boq by Molmil](/molmil-images/mine/4boq) | Structure of OTUD2 OTU domain | Descriptor: | GLYCEROL, UBIQUITIN THIOESTERASE OTU1 | Authors: | Mevissen, T.E.T, Hospenthal, M.K, Geurink, P.P, Elliott, P.R, Akutsu, M, Arnaudo, N, Ekkebus, R, Kulathu, Y, Wauer, T, El Oualid, F, Freund, S.M.V, Ovaa, H, Komander, D. | Deposit date: | 2013-05-22 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Otu Deubiquitinases Reveal Mechanisms of Linkage Specificity and Enable Ubiquitin Chain Restriction Analysis. Cell(Cambridge,Mass.), 154, 2013
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4C4I
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![BU of 4c4i by Molmil](/molmil-images/mine/4c4i) | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | Deposit date: | 2013-09-05 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1). J.Med.Chem., 56, 2013
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1ZAF
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![BU of 1zaf by Molmil](/molmil-images/mine/1zaf) | Crystal structure of estrogen receptor beta complexed with 3-Bromo-6-hydroxy-2-(4-hydroxy-phenyl)-inden-1-one | Descriptor: | 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE, Estrogen receptor beta, Nuclear receptor coactivator 1 | Authors: | McDevitt, R.E, Malamas, M.S, Manas, E.S, Unwalla, R.J, Xu, Z.B, Miller, C.P, Harris, H.A. | Deposit date: | 2005-04-06 | Release date: | 2006-04-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Estrogen receptor ligands: design and synthesis of new 2-arylindene-1-ones Bioorg.Med.Chem.Lett., 15, 2005
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2I50
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![BU of 2i50 by Molmil](/molmil-images/mine/2i50) | Solution Structure of Ubp-M Znf-UBP domain | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 16, ZINC ION | Authors: | Pai, M.-T. | Deposit date: | 2006-08-23 | Release date: | 2007-08-07 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Solution structure of the Ubp-M BUZ domain, a highly specific protein module that recognizes the C-terminal tail of free ubiquitin. J.Mol.Biol., 370, 2007
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7LS4
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![BU of 7ls4 by Molmil](/molmil-images/mine/7ls4) | Co-complex CYP46A1 with 9129 (1b) | Descriptor: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-02-17 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H). J.Med.Chem., 64, 2021
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1YWR
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![BU of 1ywr by Molmil](/molmil-images/mine/1ywr) | Crystal Structure Analysis of inactive P38 kinase domain in complex with a Monocyclic Pyrazolone Inhibitor | Descriptor: | 4-(4-FLUOROPHENYL)-1-METHYL-5-(2-{[(1S)-1-PHENYLETHYL]AMINO}PYRIMIDIN-4-YL)-2-PIPERIDIN-4-YL-1,2-DIHYDRO-3H-PYRAZOL-3-ONE, Mitogen-activated protein kinase 14 | Authors: | Golebiowski, A, Townes, J.A, Laufersweiler, M.J, Brugel, T.A, Clark, M.P, Clark, C.M, Djung, J.F, Laughlin, S.K, Sabat, M.P, Bookland, R.G, Vanrens, J.C, De, B, Hsieh, L.C, Janusz, M.J, Walter, R.L, Webster, M.E, Mekel, M.J. | Deposit date: | 2005-02-18 | Release date: | 2005-05-10 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The development of monocyclic pyrazolone based cytokine synthesis inhibitors. Bioorg.Med.Chem.Lett., 15, 2005
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4C4J
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![BU of 4c4j by Molmil](/molmil-images/mine/4c4j) | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | Descriptor: | DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | Deposit date: | 2013-09-05 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1). J.Med.Chem., 56, 2013
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2I0G
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![BU of 2i0g by Molmil](/molmil-images/mine/2i0g) | Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in Models of Benign Prostatic Hyperplasia | Descriptor: | (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor beta | Authors: | Wang, Y. | Deposit date: | 2006-08-10 | Release date: | 2006-10-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Benzopyrans are selective estrogen receptor Beta agonists with novel activity in models of benign prostatic hyperplasia. J.Med.Chem., 49, 2006
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6T2O
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![BU of 6t2o by Molmil](/molmil-images/mine/6t2o) | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Glycosyl hydrolase family 16 | Authors: | Crouch, L.I, Liberato, M.V, Ubranowicz, P.A, Basle, A, Lamb, C.A, Cooke, K, Doona, M, Needham, S, Brady, R.R, Berrington, J.E, Madubic, K, Chater, P, Zhang, F, Linhardt, R.J, Spence, D.I.R, Bolam, D.N. | Deposit date: | 2019-10-09 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown. Nat Commun, 11, 2020
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5EHL
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![BU of 5ehl by Molmil](/molmil-images/mine/5ehl) | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, Dual specificity protein kinase TTK | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-28 | Release date: | 2016-11-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach To Be Published
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7LNF
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![BU of 7lnf by Molmil](/molmil-images/mine/7lnf) | 3'-deoxy modification at 3' end of RNA primer complex with guanosine dinucleotide ligand G(5')ppp(5')G | Descriptor: | 3'-deoxy-guanosine 5'-monophosphate, 4-AMINO-1-[(1S,3R,4R,7S)-7-HYDROXY-1-(HYDROXYMETHYL)-2,5-DIOXABICYCLO[2.2.1]HEPT-3-YL]-5-METHYLPYRIMIDIN-2(1H)-ONE, COBALT (II) ION, ... | Authors: | Fang, Z, Giurgiu, C, Szostak, J.W. | Deposit date: | 2021-02-07 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.652 Å) | Cite: | Structure-Activity Relationships in Nonenzymatic Template-Directed RNA Synthesis. Angew.Chem.Int.Ed.Engl., 60, 2021
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4BVF
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![BU of 4bvf by Molmil](/molmil-images/mine/4bvf) | CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THIOALKYLIMIDATE FORMED FROM THIO-ACETYL-LYSINE ACS2-PEPTIDE CRYSTALLIZED IN PRESENCE OF THE INHIBITOR EX-527 | Descriptor: | 1,2-ETHANEDIOL, ACETYL-COENZYME A SYNTHETASE 2-LIKE, MITOCHONDRIAL, ... | Authors: | Gertz, M, Weyand, M, Steegborn, C. | Deposit date: | 2013-06-25 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism Proc.Natl.Acad.Sci.USA, 110, 2013
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3S8P
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![BU of 3s8p by Molmil](/molmil-images/mine/3s8p) | Crystal Structure of the SET Domain of Human Histone-Lysine N-Methyltransferase SUV420H1 In Complex With S-Adenosyl-L-Methionine | Descriptor: | Histone-lysine N-methyltransferase SUV420H1, S-ADENOSYLMETHIONINE, ZINC ION | Authors: | Lam, R, Zeng, H, Loppnau, P, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Min, J, Wu, H, Structural Genomics Consortium (SGC) | Deposit date: | 2011-05-30 | Release date: | 2011-07-06 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structures of the human histone H4K20 methyltransferases SUV420H1 and SUV420H2. Febs Lett., 587, 2013
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7LNG
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![BU of 7lng by Molmil](/molmil-images/mine/7lng) | TNA modification at 3' end of RNA primer complex with guanosine dinucleotide ligand G(5')ppp(5')G | Descriptor: | 2-azanyl-9-[(2~{R},3~{R},4~{S})-3-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-oxolan-2-yl]-1~{H}-purin-6-one, 4-AMINO-1-[(1S,3R,4R,7S)-7-HYDROXY-1-(HYDROXYMETHYL)-2,5-DIOXABICYCLO[2.2.1]HEPT-3-YL]-5-METHYLPYRIMIDIN-2(1H)-ONE, DIGUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Fang, Z, Giurgiu, C, Szostak, J.W. | Deposit date: | 2021-02-07 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Activity Relationships in Nonenzymatic Template-Directed RNA Synthesis. Angew.Chem.Int.Ed.Engl., 60, 2021
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7LNE
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![BU of 7lne by Molmil](/molmil-images/mine/7lne) | ANA modification at 3' end of RNA primer complex with guanosine dinucleotide ligand G(5')ppp(5')G | Descriptor: | 4-AMINO-1-[(1S,3R,4R,7S)-7-HYDROXY-1-(HYDROXYMETHYL)-2,5-DIOXABICYCLO[2.2.1]HEPT-3-YL]-5-METHYLPYRIMIDIN-2(1H)-ONE, DIGUANOSINE-5'-TRIPHOSPHATE, GUANINE ARABINOSE-5'-PHOSPHATE, ... | Authors: | Fang, Z, Giurgiu, C, Szostak, J.W. | Deposit date: | 2021-02-07 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Structure-Activity Relationships in Nonenzymatic Template-Directed RNA Synthesis. Angew.Chem.Int.Ed.Engl., 60, 2021
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6TJK
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![BU of 6tjk by Molmil](/molmil-images/mine/6tjk) | Crystal Structure of Recombinant GBA in Complex with Bis-Tris Propane. | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2019-11-26 | Release date: | 2020-06-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | A baculoviral system for the production of human beta-glucocerebrosidase enables atomic resolution analysis. Acta Crystallogr D Struct Biol, 76, 2020
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