6LU5
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![BU of 6lu5 by Molmil](/molmil-images/mine/6lu5) | Crystal structure of BPTF-BRD with ligand DCBPin5 bound | Descriptor: | 6-(1H-indol-5-yl)-N-methyl-2-methylsulfonyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | Authors: | Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C. | Deposit date: | 2020-01-25 | Release date: | 2021-04-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.86527729 Å) | Cite: | Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins To Be Published
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6LU6
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![BU of 6lu6 by Molmil](/molmil-images/mine/6lu6) | Crystal structure of BPTF-BRD with ligand DCBPin5-2 bound | Descriptor: | 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | Authors: | Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C. | Deposit date: | 2020-01-26 | Release date: | 2021-04-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.970063 Å) | Cite: | Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins To Be Published
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7F5D
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![BU of 7f5d by Molmil](/molmil-images/mine/7f5d) | Crystal structure of BPTF-BRD with ligand DC-BPi-03 bound | Descriptor: | 6-(1H-indol-5-yl)-N-methyl-2-methylsulfonyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | Authors: | Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C. | Deposit date: | 2021-06-21 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.57150865 Å) | Cite: | Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins To Be Published
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7F5E
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![BU of 7f5e by Molmil](/molmil-images/mine/7f5e) | Crystal structure of BPTF-BRD with ligand DC-BPi-11 bound | Descriptor: | N,N-dimethyl-3-[5-(2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]propan-1-amine, Nucleosome-remodeling factor subunit BPTF | Authors: | Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C. | Deposit date: | 2021-06-21 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.20017123 Å) | Cite: | Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins To Be Published
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7F5C
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![BU of 7f5c by Molmil](/molmil-images/mine/7f5c) | Crystal structure of BPTF-BRD with ligand DC-BPi-07 bound | Descriptor: | 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | Authors: | Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C. | Deposit date: | 2021-06-21 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.65004492 Å) | Cite: | Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins To Be Published
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6K05
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![BU of 6k05 by Molmil](/molmil-images/mine/6k05) | Crystal structure of BRD2(BD1)with ligand BY27 bound | Descriptor: | (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bromodomain-containing protein 2 | Authors: | Lu, T, Lu, W, Chen, D, Zhao, Y, Luo, C. | Deposit date: | 2019-05-05 | Release date: | 2019-09-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.935 Å) | Cite: | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. Eur.J.Med.Chem., 182, 2019
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6K04
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![BU of 6k04 by Molmil](/molmil-images/mine/6k04) | Crystal structure of BRD2(BD2)with ligand BY27 bound | Descriptor: | (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine, Bromodomain-containing protein 2 | Authors: | Lu, T, Lu, W, Chen, D, Zhao, Y, Luo, C. | Deposit date: | 2019-05-05 | Release date: | 2019-09-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.251 Å) | Cite: | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. Eur.J.Med.Chem., 182, 2019
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7VD4
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![BU of 7vd4 by Molmil](/molmil-images/mine/7vd4) | Crystal structure of BPTF-BRD with ligand TP248 bound | Descriptor: | 6-[4-[3-(dimethylamino)propoxy]phenyl]-N-methyl-2-methylsulfonyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | Authors: | Lu, T, Lu, H.B. | Deposit date: | 2021-09-06 | Release date: | 2022-09-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85659146 Å) | Cite: | Discovery of a highly potent CECR2 bromodomain inhibitor with 7H-pyrrolo[2,3-d] pyrimidine scaffold. Bioorg.Chem., 123, 2022
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7DPO
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![BU of 7dpo by Molmil](/molmil-images/mine/7dpo) | Crystal Structure of BRD2(BD2)with Ligand ZB-BD-224 bound | Descriptor: | 5-(1-naphthoyl)-11-methyl-8-((methylsulfonyl)methyl)-4,5-dihydro-2,3a1,5-triazadibenzo[cd,h]azulen-1(2H)-one, Bromodomain-containing protein 2 | Authors: | Li, Z, Lu, T, Chen, P, Luo, C, Zhou, B. | Deposit date: | 2020-12-21 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.29994035 Å) | Cite: | Structure Base Design of A new chemotype of Four-Cycle Compounds as Bromodomain and Extra-Terminal (BET) Inhibitors with The Second Bromodomain Bias and Highly Anti-inflammatory Potency To Be Published
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7DPN
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![BU of 7dpn by Molmil](/molmil-images/mine/7dpn) | Crystal structure of BRD2(BD1)with ligand ZB-BD-224 bound | Descriptor: | 5-(1-naphthoyl)-11-methyl-8-((methylsulfonyl)methyl)-4,5-dihydro-2,3a1,5-triazadibenzo[cd,h]azulen-1(2H)-one, Bromodomain-containing protein 2 | Authors: | Li, Z, Lu, T, Chen, P, Luo, C, Zhou, B. | Deposit date: | 2020-12-20 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.79998839 Å) | Cite: | Structure Base Design of A new chemotype of Four-Cycle Compounds as Bromodomain and Extra-Terminal (BET) Inhibitors with The Second Bromodomain Bias and Highly Anti-inflammatory Potency To Be Published
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1QBV
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![BU of 1qbv by Molmil](/molmil-images/mine/1qbv) | CRYSTAL STRUCTURE OF THROMBIN COMPLEXED WITH AN GUANIDINE-MIMETIC INHIBITOR | Descriptor: | Hirudin, THROMBIN (HEAVY CHAIN), THROMBIN (LIGHT CHAIN), ... | Authors: | Bone, R, Lu, T, Illig, C.R, Soll, R.M, Spurlino, J.C. | Deposit date: | 1999-04-27 | Release date: | 1999-10-27 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural analysis of thrombin complexed with potent inhibitors incorporating a phenyl group as a peptide mimetic and aminopyridines as guanidine substitutes. J.Med.Chem., 41, 1998
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1T4E
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![BU of 1t4e by Molmil](/molmil-images/mine/1t4e) | Structure of Human MDM2 in complex with a Benzodiazepine Inhibitor | Descriptor: | (4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID, Ubiquitin-protein ligase E3 Mdm2 | Authors: | Grasberger, B.L, Schubert, C, Koblish, H.K, Carver, T.E, Franks, C.F, Zhao, S.Y, Lu, T, LaFrance, L.V, Parks, D.J. | Deposit date: | 2004-04-29 | Release date: | 2005-02-08 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery and cocrystal structure of benzodiazepinedione HDM2 antagonists that activate p53 in cells J.Med.Chem., 48, 2005
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1T4F
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![BU of 1t4f by Molmil](/molmil-images/mine/1t4f) | Structure of human MDM2 in complex with an optimized p53 peptide | Descriptor: | SULFATE ION, Ubiquitin-protein ligase E3 Mdm2, optimized p53 peptide | Authors: | Grasberger, B.L, Schubert, C, Koblish, H.K, Carver, T.E, Franks, C.F, Zhao, S.Y, Lu, T, LaFrance, L.V, Parks, D.J. | Deposit date: | 2004-04-29 | Release date: | 2005-02-08 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and cocrystal structure of benzodiazepinedione HDM2 antagonists that activate p53 in cells J.Med.Chem., 48, 2005
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6NO7
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![BU of 6no7 by Molmil](/molmil-images/mine/6no7) | Crystal Structure of the full-length wild-type PKA RIa Holoenzyme | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Lu, T, Wu, J, Taylor, S.S. | Deposit date: | 2019-01-15 | Release date: | 2019-07-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.55 Å) | Cite: | Two PKA RI alpha holoenzyme states define ATP as an isoform-specific orthosteric inhibitor that competes with the allosteric activator, cAMP. Proc.Natl.Acad.Sci.USA, 116, 2019
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1T4U
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![BU of 1t4u by Molmil](/molmil-images/mine/1t4u) | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | Descriptor: | 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER, Hirudin IIIA, Prothrombin | Authors: | Spurlino, J. | Deposit date: | 2004-04-30 | Release date: | 2005-03-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis BIOORG.MED.CHEM.LETT., 14, 2004
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1T4V
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![BU of 1t4v by Molmil](/molmil-images/mine/1t4v) | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | Descriptor: | Hirudin IIIA, N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE, Prothrombin | Authors: | Spurlino, J. | Deposit date: | 2004-04-30 | Release date: | 2005-03-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis BIOORG.MED.CHEM.LETT., 14, 2004
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5C37
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![BU of 5c37 by Molmil](/molmil-images/mine/5c37) | Structure of the beta-ketoacyl reductase domain of human fatty acid synthase bound to a spiro-imidazolone inhibitor | Descriptor: | 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one, CHLORIDE ION, Fatty acid synthase, ... | Authors: | Schubert, C, Milligan, C.M, Vo, K, Grasberger, B. | Deposit date: | 2015-06-17 | Release date: | 2016-06-22 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and synthesis of a series of bioavailable fatty acid synthase (FASN) KR domain inhibitors for cancer therapy. Bioorg.Med.Chem.Lett., 28, 2018
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6L4R
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![BU of 6l4r by Molmil](/molmil-images/mine/6l4r) | Crystal structure of Enterovirus D68 RdRp | Descriptor: | RdRp | Authors: | Wang, M.L, Li, L, Zhang, Y, Chen, Y.P, Su, D. | Deposit date: | 2019-10-21 | Release date: | 2020-06-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.147 Å) | Cite: | Structure of the enterovirus D68 RNA-dependent RNA polymerase in complex with NADPH implicates an inhibitor binding site in the RNA template tunnel. J.Struct.Biol., 211, 2020
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5K9R
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![BU of 5k9r by Molmil](/molmil-images/mine/5k9r) | PDE10a with imidazopyrazine inhibitor | Descriptor: | 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine, MAGNESIUM ION, ZINC ION, ... | Authors: | Gibbs, A.G, Schubert, C. | Deposit date: | 2016-06-01 | Release date: | 2016-08-24 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of novel potent imidazo[1,2-b]pyridazine PDE10a inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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8D4Z
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![BU of 8d4z by Molmil](/molmil-images/mine/8d4z) | Crystal structure of USP7 in complex with allosteric inhibitor FX1-3763 | Descriptor: | 1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7 | Authors: | Bell, J.A. | Deposit date: | 2022-06-03 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Novel USP7 inhibitors demonstrate potent anti-cancer activity in models of AML, synergy with BCL2 inhibition, and a differentiated mechanism of action To Be Published
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1O87
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![BU of 1o87 by Molmil](/molmil-images/mine/1o87) | A new MgGDP complex of the Ffh NG domain | Descriptor: | CHLORIDE ION, FORMIC ACID, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Freymann, D.M. | Deposit date: | 2002-11-25 | Release date: | 2004-01-02 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Novel Protein and Mg2+ Configurations in the Mg2+Gdp Complex of the Srp Gtpase Ffh Proteins: Struct.,Funct., Genet., 54, 2004
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7V18
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![BU of 7v18 by Molmil](/molmil-images/mine/7v18) | Factor XIa in Complex with Compound 3f | Descriptor: | 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.732 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7LWE
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![BU of 7lwe by Molmil](/molmil-images/mine/7lwe) | Crystal structure of the BCL6 BTB domain in complex with OICR-7629 | Descriptor: | ACETATE ION, B-cell lymphoma 6 protein, CHLORIDE ION, ... | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-01 | Release date: | 2022-03-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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7LWG
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![BU of 7lwg by Molmil](/molmil-images/mine/7lwg) | Crystal structure of the BCL6 BTB domain in complex with OICR-12694 | Descriptor: | 5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide, B-cell lymphoma 6 protein, GLYCEROL, ... | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-01 | Release date: | 2022-03-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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7LWF
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![BU of 7lwf by Molmil](/molmil-images/mine/7lwf) | Crystal structure of the BCL6 BTB domain in complex with OICR-9320 | Descriptor: | B-cell lymphoma 6 protein, GLYCEROL, N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-01 | Release date: | 2022-03-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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