6RL4
| Fragment AZ-025 binding at the p53pT387/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, 5-[1-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide, CHLORIDE ION, ... | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-05-01 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
|
|
6RWU
| Fragment AZ-010 binding at the p53pT387/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, Cellular tumor antigen p53, ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]propanamide | Authors: | Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-06-06 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
|
|
7UAS
| |
7U9Y
| |
6S40
| Fragment AZ-001 binding at the p53pT387/14-3-3 sigma interface and additional sites | Descriptor: | 14-3-3 protein sigma, 4-chloranyl-1-benzothiophene-2-carboximidamide, CALCIUM ION, ... | Authors: | Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-06-26 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
|
|
6RM5
| Fragment AZ-016 binding at the p53pT387/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, 7-(6-azanyl-5-methyl-pyridin-2-yl)-1-benzothiophene-2-carboximidamide, CHLORIDE ION, ... | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-05-05 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.884 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
|
|
6RWH
| Fragment AZ-007 binding at a primary and secondary binding site of the the p53pT387/14-3-3 sigma complex | Descriptor: | 14-3-3 protein sigma, 5-(1~{H}-imidazol-5-yl)-4-phenyl-thiophene-2-carboximidamide, CALCIUM ION, ... | Authors: | Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-06-05 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
|
|
2CGX
| Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | Descriptor: | 2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Potter, A, Robertson, A.G.S, Surgenor, A.E. | Deposit date: | 2006-03-09 | Release date: | 2006-04-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening. Bioorg.Med.Chem., 14, 2006
|
|
7UW6
| The co-crystal structure of low molecular weight protein tyrosine phosphatase (LMW-PTP) with a small molecule inhibitor SPAA-2 | Descriptor: | 2-[(1,3-benzothiazol-2-yl)amino]-2-oxoethane-1-sulfonic acid, Low molecular weight phosphotyrosine protein phosphatase | Authors: | Wang, J, Zhang, Z.Y. | Deposit date: | 2022-05-02 | Release date: | 2022-10-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Based Design of Active-Site-Directed, Highly Potent, Selective, and Orally Bioavailable Low-Molecular-Weight Protein Tyrosine Phosphatase Inhibitors. J.Med.Chem., 65, 2022
|
|
1KE3
| |
5AX3
| Crystal structure of ERK2 complexed with allosteric and ATP-competitive inhibitors. | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, Mitogen-activated protein kinase 1, allosteric and ATP-competitive inhibitor | Authors: | Kinoshita, T, Sugiyama, H, Mori, Y, Takahashi, N, Tomonaga, A. | Deposit date: | 2015-07-14 | Release date: | 2016-02-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.984 Å) | Cite: | Identification of allosteric ERK2 inhibitors through in silico biased screening and competitive binding assay Bioorg.Med.Chem.Lett., 26, 2016
|
|
1X97
| Crystal structure of Aldose Reductase complexed with 2R4S (Stereoisomer of Fidarestat, 2S4S) | Descriptor: | (2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose Reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | El-Kabbani, O, Darmanin, C, Oka, M, Schulze-Briese, C, Tomizaki, T, Hazemann, I, Mitschler, A, Podjarny, A. | Deposit date: | 2004-08-19 | Release date: | 2004-09-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | High-Resolution Structures of Human Aldose Reductase Holoenzyme in Complex with Stereoisomers of the Potent Inhibitor Fidarestat: Stereospecific Interaction between the Enzyme and a Cyclic Imide Type Inhibitor J.Med.Chem., 47, 2004
|
|
1X96
| Crystal structure of Aldose Reductase with citrates bound in the active site | Descriptor: | CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase | Authors: | El-Kabbani, O, Darmanin, C, Oka, M, Schulze-Briese, C, Tomizaki, T, Hazemann, I, Mitschler, A, Podjarny, A. | Deposit date: | 2004-08-19 | Release date: | 2004-09-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | High-Resolution Structures of Human Aldose Reductase Holoenzyme in Complex with Stereoisomers of the Potent Inhibitor Fidarestat: Stereospecific Interaction between the Enzyme and a Cyclic Imide Type Inhibitor J.Med.Chem., 47, 2004
|
|
5S9R
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMS-986158, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | Descriptor: | 1,2-ETHANEDIOL, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4, ... | Authors: | Sheriff, S. | Deposit date: | 2021-04-01 | Release date: | 2021-09-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design. J.Med.Chem., 64, 2021
|
|
5S9O
| CRYSTAL STRUCTURE OF THE HUMAN BRD2 BD1 BROMODOMAIN IN COMPLEX WITH 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide, Bromodomain-containing protein 2 | Authors: | Sheriff, S. | Deposit date: | 2021-04-01 | Release date: | 2021-09-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design. J.Med.Chem., 64, 2021
|
|
5S9P
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4 | Authors: | Sheriff, S. | Deposit date: | 2021-04-01 | Release date: | 2021-09-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design. J.Med.Chem., 64, 2021
|
|
5S9Q
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4 | Authors: | Sheriff, S. | Deposit date: | 2021-04-01 | Release date: | 2021-09-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design. J.Med.Chem., 64, 2021
|
|
6RQ5
| CYP121 in complex with 3,5-dimethyl dicyclotyrosine | Descriptor: | (3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | Authors: | Poddar, H, Levy, C. | Deposit date: | 2019-05-15 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct. J.Med.Chem., 62, 2019
|
|
6RJL
| Fragment AZ-018 binding at the TAZpS89/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, 5-(3-azanylpropyl)-4-phenyl-thiophene-2-carboximidamide, TAZpS89 | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-04-27 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
|
|
2YZ4
| The neutron structure of concanavalin A at 2.2 Angstroms | Descriptor: | CALCIUM ION, Concanavalin A, MANGANESE (II) ION | Authors: | Ahmed, H.U, Blakeley, M.P, Cianci, M, Hubbard, J.A, Helliwell, J.R. | Deposit date: | 2007-05-02 | Release date: | 2008-02-05 | Last modified: | 2023-10-25 | Method: | NEUTRON DIFFRACTION (2.2 Å) | Cite: | The determination of protonation states in proteins. Acta Crystallogr.,Sect.D, 63, 2007
|
|
7Z2P
| Tubulin-nocodazole complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Prota, A.E, Muehlethaler, T, Cavalli, A, Steinmetz, M.O. | Deposit date: | 2022-02-28 | Release date: | 2022-08-31 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents. Eur.J.Med.Chem., 241, 2022
|
|
8C78
| Crystal structure of human BCL6 BTB domain in complex with compound CCT374705 | Descriptor: | (2~{S})-10-[(3-chloranyl-2-fluoranyl-pyridin-4-yl)amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one, 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, ... | Authors: | Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2023-01-13 | Release date: | 2023-04-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of an In Vivo Chemical Probe for BCL6 Inhibition by Optimization of Tricyclic Quinolinones. J.Med.Chem., 66, 2023
|
|
6RQE
| CYP121 in complex with 3-acetylene dicyclotyrosine | Descriptor: | 3-acetylene dicyclotyrosine, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Poddar, H, Levy, C. | Deposit date: | 2019-05-15 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structure-Activity Relationships ofcyclo(l-Tyrosyl-l-tyrosine) Derivatives Binding toMycobacterium tuberculosisCYP121: Iodinated Analogues Promote Shift to High-Spin Adduct. J.Med.Chem., 62, 2019
|
|
7RWN
| Crystal Structure of BPTF bromodomain in complex with 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one | Descriptor: | 1,2-ETHANEDIOL, 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one, Nucleosome-remodeling factor subunit BPTF | Authors: | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-08-20 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
|
|
6RQ8
| CYP121 in complex with 3-iodo dicyclotyrosine | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | Authors: | Poddar, H, Levy, C. | Deposit date: | 2019-05-15 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct. J.Med.Chem., 62, 2019
|
|