6NFX
| MBTD1 MBT repeats | Descriptor: | GLYCEROL, MBT domain-containing protein 1,Enhancer of polycomb homolog 1, SODIUM ION, ... | Authors: | Zhang, H, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2018-12-21 | Release date: | 2019-01-30 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural Basis for EPC1-Mediated Recruitment of MBTD1 into the NuA4/TIP60 Acetyltransferase Complex. Cell Rep, 30, 2020
|
|
4WMQ
| |
4WMY
| |
8Y22
| FGFR1 kinase domain with a covalent inhibitor 9g | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, ~{N}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide | Authors: | Chen, X.J, Chen, Y.H. | Deposit date: | 2024-01-25 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.792 Å) | Cite: | Design, synthesis and biological evaluation of 5-amino-1H-pyrazole-4-carboxamide derivatives as pan-FGFR covalent inhibitors. Eur.J.Med.Chem., 275, 2024
|
|
8XZ7
| FGFR1 kinase domain with a covalent inhibitor 10h | Descriptor: | 5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide, Fibroblast growth factor receptor 1, SULFATE ION | Authors: | Chen, X.J, Chen, Y.H. | Deposit date: | 2024-01-20 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Design, synthesis and biological evaluation of 5-amino-1H-pyrazole-4-carboxamide derivatives as pan-FGFR covalent inhibitors. Eur.J.Med.Chem., 275, 2024
|
|
4W8E
| Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342) | Descriptor: | 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Serine/threonine-protein kinase 24 36 kDa subunit | Authors: | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | Deposit date: | 2014-08-24 | Release date: | 2015-03-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor. J.Med.Chem., 58, 2015
|
|
4W8D
| Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589). | Descriptor: | 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine, Serine/threonine-protein kinase 24 36 kDa subunit | Authors: | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | Deposit date: | 2014-08-24 | Release date: | 2015-03-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor. J.Med.Chem., 58, 2015
|
|
5MH1
| Crystal structure of a DM9 domain containing protein from Crassostrea gigas | Descriptor: | GLYCEROL, MAGNESIUM ION, Natterin-3, ... | Authors: | Weinert, T, Warkentin, E, Pang, G. | Deposit date: | 2016-11-22 | Release date: | 2017-12-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | DM9 Domain Containing Protein Functions As a Pattern Recognition Receptor with Broad Microbial Recognition Spectrum. Front Immunol, 8, 2017
|
|
5MH3
| |
5MH0
| |
5MH2
| |
6WPE
| HUMAN IDO1 IN COMPLEX WITH COMPOUND 4 | Descriptor: | 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A, Lammens, A. | Deposit date: | 2020-04-27 | Release date: | 2021-03-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Carbamate and N -Pyrimidine Mitigate Amide Hydrolysis: Structure-Based Drug Design of Tetrahydroquinoline IDO1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
|
|
6X5Y
| IDO1 in complex with compound 4 | Descriptor: | 4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A, Lammens, A. | Deposit date: | 2020-05-27 | Release date: | 2021-06-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Utilization of MetID and Structural Data to Guide Placement of Spiro and Fused Cyclopropyl Groups for the Synthesis of Low Dose IDO1 Inhibitors To Be Published
|
|
3S41
| Glucokinase in complex with activator and glucose | Descriptor: | Glucokinase, N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide, SODIUM ION, ... | Authors: | Liu, S. | Deposit date: | 2011-05-18 | Release date: | 2011-09-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Designing glucokinase activators with reduced hypoglycemia risk: discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4-yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus MEDCHEMCOMM, 2, 2011
|
|
6J6M
| Co-crystal structure of BTK kinase domain with Zanubrutinib | Descriptor: | (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, IMIDAZOLE, Tyrosine-protein kinase BTK | Authors: | Zhou, X, Hong, Y. | Deposit date: | 2019-01-15 | Release date: | 2019-10-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J.Med.Chem., 62, 2019
|
|
8HTX
| Crystal structure of BANP in complex with methylated DNA | Descriptor: | DNA (5'-D(*CP*TP*CP*TP*(5CM)P*GP*CP*GP*AP*GP*AP*G)-3'), Protein BANP | Authors: | Zhang, J, Min, J, Liu, K. | Deposit date: | 2022-12-21 | Release date: | 2023-05-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural insights into DNA recognition by the BEN domain of the transcription factor BANP. J.Biol.Chem., 299, 2023
|
|
8I7X
| Crystal structure of human ClpP in complex with ZG36 | Descriptor: | (6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, mitochondrial | Authors: | Wang, P.Y, Gan, J.H, Yang, C.-G. | Deposit date: | 2023-02-02 | Release date: | 2023-07-19 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Assessment of the structure-activity relationship and antileukemic activity of diacylpyramide compounds as human ClpP agonists. Eur.J.Med.Chem., 258, 2023
|
|
6V52
| IDO1 IN COMPLEX WITH COMPOUND 1 | Descriptor: | 3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A, Koenig, K.V, Augustin, M.A. | Deposit date: | 2019-12-03 | Release date: | 2020-04-08 | Last modified: | 2020-04-29 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Strategic Incorporation of Polarity in Heme-Displacing Inhibitors of Indoleamine-2,3-dioxygenase-1 (IDO1). Acs Med.Chem.Lett., 11, 2020
|
|
6VWC
| Crystal structure of Bcl-xL in complex with tetrahydroisoquinoline-pyridine based inhibitors | Descriptor: | 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid, Bcl-2-like protein 1 | Authors: | Judge, R.A, Judd, A.S. | Deposit date: | 2020-02-19 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.604 Å) | Cite: | Discovery of A-1331852, a First-in-Class, Potent, and Orally-Bioavailable BCL-X L Inhibitor. Acs Med.Chem.Lett., 11, 2020
|
|
6WJY
| HUMAN IDO1 IN COMPLEX WITH COMPOUND 4-A | Descriptor: | 3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A, Lammens, A, Neumann, L. | Deposit date: | 2020-04-14 | Release date: | 2020-08-26 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Discovery of Potent and Orally Available Bicyclo[1.1.1]pentane-Derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors. Acs Med.Chem.Lett., 11, 2020
|
|
5VKC
| Crystal structure of MCL-1 in complex with a BIM competitive inhibitor | Descriptor: | 7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, ZINC ION | Authors: | Judge, R.A, Souers, A.J. | Deposit date: | 2017-04-21 | Release date: | 2017-05-03 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity. J. Med. Chem., 58, 2015
|
|
3VEV
| Glucokinase in complex with an activator and glucose | Descriptor: | (2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide, Glucokinase, SODIUM ION, ... | Authors: | Liu, S. | Deposit date: | 2012-01-09 | Release date: | 2012-02-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS. J.Biol.Chem., 287, 2012
|
|
2F7E
| PKA complexed with (S)-2-(1H-Indol-3-yl)-1-(5-isoquinolin-6-yl-pyridin-3-yloxymethyl-etylamine | Descriptor: | (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYL}ETHYLAMINE, PKI inhibitory peptide, cAMP-dependent protein kinase, ... | Authors: | Stoll, V.S. | Deposit date: | 2005-11-30 | Release date: | 2006-06-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis and structure-activity relationship of 3,4'-bispyridinylethylenes: discovery of a potent 3-isoquinolinylpyridine inhibitor of protein kinase B (PKB/Akt) for the treatment of cancer. Bioorg.Med.Chem.Lett., 16, 2006
|
|
3VEY
| glucokinase in complex with glucose and ATPgS | Descriptor: | 6-methoxy-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amine, Glucokinase, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ... | Authors: | Liu, S. | Deposit date: | 2012-01-09 | Release date: | 2012-02-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS. J.Biol.Chem., 287, 2012
|
|
3UNP
| Structure of human SUN2 SUN domain | Descriptor: | ACETYL GROUP, SUN domain-containing protein 2 | Authors: | Zhou, Z.C, Greene, M.I. | Deposit date: | 2011-11-16 | Release date: | 2011-12-21 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structure of Sad1-UNC84 homology (SUN) domain defines features of molecular bridge in nuclear envelope J.Biol.Chem., 287, 2012
|
|