2EW6
| Structure of Helicobacter Pylori peptide deformylase in complex with inhibitor | Descriptor: | (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE, COBALT (II) ION, peptide deformylase | Authors: | Cai, J. | Deposit date: | 2005-11-02 | Release date: | 2006-10-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation Protein Sci., 15, 2006
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2EW5
| Structure of Helicobacter Pylori peptide deformylase in complex with inhibitor | Descriptor: | 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE, COBALT (II) ION, peptide deformylase | Authors: | Cai, J. | Deposit date: | 2005-11-02 | Release date: | 2006-10-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation Protein Sci., 15, 2006
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5H21
| Trimethoxy-ring inhibitor in complex with the first bromodomain of BRD4 | Descriptor: | 3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide, Bromodomain-containing protein 4 | Authors: | Zhang, H, Luo, C. | Deposit date: | 2016-10-13 | Release date: | 2017-07-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.591 Å) | Cite: | Discovery of novel trimethoxy-ring BRD4 bromodomain inhibitors: AlphaScreen assay, crystallography and cell-based assay. Medchemcomm, 8, 2017
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8AXW
| The structure of mouse AsterC (GramD1c) with Ezetimibe | Descriptor: | (3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one, CHLORIDE ION, ETHANOL, ... | Authors: | Fairall, L, Xiao, X, Burger, L, Tontonoz, P, Schwabe, J.W.R. | Deposit date: | 2022-09-01 | Release date: | 2023-09-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Aster-dependent nonvesicular transport facilitates dietary cholesterol uptake. Science, 382, 2023
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2KEM
| Extended structure of citidine deaminase domain of APOBEC3G | Descriptor: | DNA dC->dU-editing enzyme APOBEC-3G, ZINC ION | Authors: | Harjes, E, Gross, P.J, Chen, K, Lu, Y, Shindo, K, Nowarski, R, Gross, J.D, Kotler, M, Harris, R.S, Matsuo, H. | Deposit date: | 2009-01-30 | Release date: | 2009-06-02 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | An extended structure of the APOBEC3G catalytic domain suggests a unique holoenzyme model J.Mol.Biol., 389, 2009
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2O8M
| Crystal structure of the S139A mutant of Hepatitis C Virus NS3/4A protease | Descriptor: | Protease, SODIUM ION, ZINC ION | Authors: | Fischmann, T.O, Prongay, A.J, Madison, V.M, Yao, N. | Deposit date: | 2006-12-12 | Release date: | 2007-10-09 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization J.Med.Chem., 50, 2007
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4DOM
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2H1Y
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4K9H
| Bace-1 inhibitor complex | Descriptor: | 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide, Beta-secretase 1 | Authors: | Jordan, S.R. | Deposit date: | 2013-04-19 | Release date: | 2013-07-10 | Last modified: | 2013-07-17 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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4KE1
| Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19 | Descriptor: | (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione, Beta-Secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M, Li, V. | Deposit date: | 2013-04-25 | Release date: | 2013-07-03 | Last modified: | 2013-07-17 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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4KE0
| Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13 | Descriptor: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M, Li, V. | Deposit date: | 2013-04-25 | Release date: | 2013-07-03 | Last modified: | 2013-07-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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4K8S
| Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity | Descriptor: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one, Beta-secretase 1 | Authors: | Jordan, S.R. | Deposit date: | 2013-04-18 | Release date: | 2013-07-10 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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4O1V
| SPOP Promotes Tumorigenesis by Acting as a Key Regulatory Hub in Kidney Cancer | Descriptor: | Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN, Speckle-type POZ protein | Authors: | Calabrese, M.F, Watson, E.R, Schulman, B.A. | Deposit date: | 2013-12-16 | Release date: | 2014-04-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | SPOP Promotes Tumorigenesis by Acting as a Key Regulatory Hub in Kidney Cancer. Cancer Cell, 25, 2014
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2GVF
| HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021 | Descriptor: | (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO)ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE, Polyprotein, ZINC ION, ... | Authors: | Arasappan, A, Njoroge, F.G, Chen, K.X, Venkatraman, S, Parekh, T.N, Gu, H, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V, Girijavallabhan, V. | Deposit date: | 2006-05-02 | Release date: | 2007-01-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease. Bioorg.Med.Chem.Lett., 16, 2006
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7KXT
| Crystal structure of human EED | Descriptor: | 1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine, Polycomb protein EED, UNKNOWN ATOM OR ION | Authors: | Zhu, L, Dong, A, Du, D, Liu, Y, Luo, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-04 | Release date: | 2021-02-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-Guided Development of Small-Molecule PRC2 Inhibitors Targeting EZH2-EED Interaction. J.Med.Chem., 64, 2021
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7EPU
| Crystal structure of HsALC1 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Chromodomain-helicase-DNA-binding protein 1-like, MAGNESIUM ION, ... | Authors: | Wang, L, Chen, K.J. | Deposit date: | 2021-04-27 | Release date: | 2021-07-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural basis of ALC1/CHD1L autoinhibition and the mechanism of activation by the nucleosome. Nat Commun, 12, 2021
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8JUE
| Crystal structure of glutaminase C in complex with compound 11 | Descriptor: | 2-(3-phenoxyphenyl)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial | Authors: | Wang, X, Hanyu, S, Tingting, D. | Deposit date: | 2023-06-26 | Release date: | 2023-10-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Targeting the Subpocket Enables the Discovery of Thiadiazole-Pyridazine Derivatives as Glutaminase C Inhibitors. Acs Med.Chem.Lett., 14, 2023
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8JUB
| Crystal structure of glutaminase C in complex with compound 27 | Descriptor: | 3-[2-oxidanylidene-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid, Glutaminase kidney isoform, mitochondrial | Authors: | Wang, X, Hanyu, S, Tingting, D. | Deposit date: | 2023-06-26 | Release date: | 2023-10-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Targeting the Subpocket Enables the Discovery of Thiadiazole-Pyridazine Derivatives as Glutaminase C Inhibitors. Acs Med.Chem.Lett., 14, 2023
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3DP1
| Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Helicobacter pylori in complex with compound 3n | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, BENZAMIDINE, CHLORIDE ION, ... | Authors: | Zhang, L, He, L, Liu, X, Liu, H, Shen, X, Jiang, H. | Deposit date: | 2008-07-07 | Release date: | 2009-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination. J.Med.Chem., 52, 2009
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3DP0
| Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Helicobacter pylori in complex with compound 3m | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, BENZAMIDINE, CHLORIDE ION, ... | Authors: | Zhang, L, He, L, Liu, X, Liu, H, Shen, X, Jiang, H. | Deposit date: | 2008-07-07 | Release date: | 2009-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination. J.Med.Chem., 52, 2009
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3DP2
| Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Helicobacter pylori in complex with compound 3j | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide, BENZAMIDINE, ... | Authors: | Zhang, L, He, L, Liu, X, Liu, H, Shen, X, Jiang, H. | Deposit date: | 2008-07-07 | Release date: | 2009-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination. J.Med.Chem., 52, 2009
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3DOY
| Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Helicobacter pylori in complex with compound 3i | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide, BENZAMIDINE, ... | Authors: | Zhang, L, He, L, Liu, X, Liu, H, Shen, X, Jiang, H. | Deposit date: | 2008-07-07 | Release date: | 2009-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination. J.Med.Chem., 52, 2009
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3DP3
| Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Helicobacter pylori in complex with compound 3q | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide, BENZAMIDINE, ... | Authors: | Zhang, L, He, L, Liu, X, Liu, H, Shen, X, Jiang, H. | Deposit date: | 2008-07-07 | Release date: | 2009-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination. J.Med.Chem., 52, 2009
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3QJZ
| Crystal structure of PI3K-gamma in complex with benzothiazole 1 | Descriptor: | N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2011-01-31 | Release date: | 2011-03-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors. J.Med.Chem., 54, 2011
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3DOZ
| Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Helicobacter pylori in complex with compound 3k | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide, BENZAMIDINE, ... | Authors: | Zhang, L, He, L, Liu, X, Liu, H, Shen, X, Jiang, H. | Deposit date: | 2008-07-07 | Release date: | 2009-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination. J.Med.Chem., 52, 2009
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