7QK4
| EED in complex with PRC2 allosteric inhibitor compound 22 (MAK683) | Descriptor: | CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C. | Deposit date: | 2021-12-17 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies. J.Med.Chem., 65, 2022
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7QJG
| EED in complex with PRC2 allosteric inhibitor compound 6 | Descriptor: | CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C. | Deposit date: | 2021-12-16 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies. J.Med.Chem., 65, 2022
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7QJU
| EED in complex with PRC2 allosteric inhibitor compound 7 | Descriptor: | CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C. | Deposit date: | 2021-12-17 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies. J.Med.Chem., 65, 2022
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4WG5
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4W63
| TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-BENZOFURAN HYBRID INHIBITOR | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Pesaresi, A, Samez, S, Lamba, D. | Deposit date: | 2014-08-20 | Release date: | 2015-09-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Novel Tacrine-Benzofuran Hybrids as Potent Multitarget-Directed Ligands for the Treatment of Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and X-ray Crystallography. J.Med.Chem., 59, 2016
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4X7Q
| PIM2 kinase in complex with Compound 1s | Descriptor: | 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-2 | Authors: | Marcotte, D.J, Silvian, L.F. | Deposit date: | 2014-12-09 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Structure-based design of low-nanomolar PIM kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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4XHK
| PIM1 kinase in complex with Compound 1s | Descriptor: | 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase pim-1 | Authors: | Marcotte, D.J, Silvian, L.F. | Deposit date: | 2015-01-05 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based design of low-nanomolar PIM kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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5H19
| EED in complex with PRC2 allosteric inhibitor EED162 | Descriptor: | 5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-10-08 | Release date: | 2017-01-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED PLoS ONE, 12, 2017
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4WG3
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4WG4
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5GSA
| EED in complex with an allosteric PRC2 inhibitor | Descriptor: | Histone-lysine N-methyltransferase EZH2, N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-08-15 | Release date: | 2017-02-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | An allosteric PRC2 inhibitor targeting the H3K27me3 binding pocket of Nat. Chem. Biol., 13, 2017
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5H25
| EED in complex with PRC2 allosteric inhibitor compound 11 | Descriptor: | 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-10-14 | Release date: | 2017-01-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy J. Med. Chem., 60, 2017
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5H24
| EED in complex with PRC2 allosteric inhibitor compound 8 | Descriptor: | 5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-10-14 | Release date: | 2017-01-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy J. Med. Chem., 60, 2017
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4RQW
| Crystal structure of Myc3 N-terminal JAZ-binding domain [44-238] from Arabidopsis | Descriptor: | CALCIUM ION, Transcription factor MYC3 | Authors: | Ke, J, Zhang, F, Zhou, X.E, Brunzelle, J, Zhou, M, Xu, H.E, Melcher, K, He, S.Y. | Deposit date: | 2014-11-05 | Release date: | 2015-08-12 | Last modified: | 2015-09-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis of JAZ repression of MYC transcription factors in jasmonate signalling. Nature, 525, 2015
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4RRU
| Myc3 N-terminal JAZ-binding domain[5-242] from arabidopsis | Descriptor: | CALCIUM ION, Transcription factor MYC3 | Authors: | Ke, J, Zhang, F, Zhou, X.E, Brunzelle, J.S, Zhou, M, Xu, H.E, Melcher, K, He, S.Y. | Deposit date: | 2014-11-06 | Release date: | 2015-08-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of JAZ repression of MYC transcription factors in jasmonate signalling. Nature, 525, 2015
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4RS9
| Structure of Myc3 N-terminal JAZ-binding domain [44-238] in complex with Jas motif of JAZ9 | Descriptor: | Protein TIFY 7, Transcription factor MYC3 | Authors: | Ke, J, Zhang, F, Zhou, X.E, Brunzelle, J.S, Zhou, M, Xu, H.E, Melcher, K, He, S.Y. | Deposit date: | 2014-11-07 | Release date: | 2015-08-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis of JAZ repression of MYC transcription factors in jasmonate signalling. Nature, 525, 2015
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4WQ6
| The crystal structure of human Nicotinamide phosphoribosyltransferase (NAMPT) in complex with N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide inhibitor (compound 21) | Descriptor: | 1,2-ETHANEDIOL, N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Li, D, Wang, W. | Deposit date: | 2014-10-21 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Identification of nicotinamide phosphoribosyltransferase (NAMPT) inhibitors with no evidence of CYP3A4 time-dependent inhibition and improved aqueous solubility. Bioorg.Med.Chem.Lett., 25, 2015
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1SQP
| Crystal Structure Analysis of Bovine Bc1 with Myxothiazol | Descriptor: | (2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-2,4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA-2,6-DIENAMID E, (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ... | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | Deposit date: | 2004-03-19 | Release date: | 2005-11-01 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex. J.Mol.Biol., 341, 2004
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1SQQ
| Crystal Structure Analysis of Bovine Bc1 with Methoxy Acrylate Stilbene (MOAS) | Descriptor: | Cytochrome b, Cytochrome c1, heme protein, ... | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | Deposit date: | 2004-03-19 | Release date: | 2005-10-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex. J.Mol.Biol., 341, 2004
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1SQB
| Crystal Structure Analysis of Bovine Bc1 with Azoxystrobin | Descriptor: | Cytochrome b, Cytochrome c1, heme protein, ... | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | Deposit date: | 2004-03-18 | Release date: | 2004-09-07 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex J.Mol.Biol., 341, 2004
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1SQV
| Crystal Structure Analysis of Bovine Bc1 with UHDBT | Descriptor: | 6-HYDROXY-5-UNDECYL-1,3-BENZOTHIAZOLE-4,7-DIONE, Cytochrome b, Cytochrome c1, ... | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | Deposit date: | 2004-03-19 | Release date: | 2005-09-06 | Last modified: | 2021-03-03 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex. J.Mol.Biol., 341, 2004
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1SQX
| Crystal Structure Analysis of Bovine Bc1 with Stigmatellin A | Descriptor: | Cytochrome b, Cytochrome c1, heme protein, ... | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | Deposit date: | 2004-03-21 | Release date: | 2005-09-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex. J.Mol.Biol., 341, 2004
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6ONO
| Complex structure of WhiB1 and region 4 of SigA in C2221 space group | Descriptor: | DI(HYDROXYETHYL)ETHER, IRON/SULFUR CLUSTER, RNA polymerase sigma factor SigA, ... | Authors: | Wan, T, Li, S.R, Beltran, D.G, Schacht, A, Becker, D.C, Zhang, L.M. | Deposit date: | 2019-04-22 | Release date: | 2019-11-27 | Last modified: | 2020-01-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis of non-canonical transcriptional regulation by the sigma A-bound iron-sulfur protein WhiB1 in M. tuberculosis. Nucleic Acids Res., 48, 2020
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6ONU
| Complex structure of WhiB1 and region 4 of SigA in P21 space group. | Descriptor: | DI(HYDROXYETHYL)ETHER, IRON/SULFUR CLUSTER, RNA polymerase sigma factor SigA, ... | Authors: | Wan, T, Li, S.R, Beltran, D.G, Schacht, A, Becker, D.C, Zhang, L.M. | Deposit date: | 2019-04-22 | Release date: | 2019-11-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis of non-canonical transcriptional regulation by the sigma A-bound iron-sulfur protein WhiB1 in M. tuberculosis. Nucleic Acids Res., 48, 2020
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8GOF
| Structure of hSLC19A1+PMX | Descriptor: | 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, Reduced folate transporter | Authors: | Zhang, Q.X, Zhang, X.Y, Zhu, Y.L, Sun, P.P, Gao, A, Zhang, L.G, Gao, P. | Deposit date: | 2022-08-24 | Release date: | 2022-10-05 | Last modified: | 2022-12-14 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Recognition of cyclic dinucleotides and folates by human SLC19A1. Nature, 612, 2022
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