7Z1W
 
 | | PARP15 catalytic domain in complex with OUL246 | | Descriptor: | 6-chloranyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-25 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
|
|
6C8X
 | | Wild-type HIV-1 protease in complex with a phenylboronic acid (P2') analog of darunavir | | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | | Authors: | Windsor, I.W, Raines, R.T, Forest, K.T. | | Deposit date: | 2018-01-25 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.613 Å) | | Cite: | Sub-picomolar Inhibition of HIV-1 Protease with a Boronic Acid.
J. Am. Chem. Soc., 140, 2018
|
|
7W2F
 | |
7SO6
 | | Crystal Structure of HIV-1 K103N, Y181C mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Bertoletti, N, Frey, K.M, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L, Chan, A.H. | | Deposit date: | 2021-10-29 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
|
|
7AP3
 | | Crystal structure of E. coli tyrosyl-tRNA synthetase in complex with TyrS7HMDDA | | Descriptor: | SODIUM ION, Tyrosine--tRNA ligase, [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate | | Authors: | De Graef, S, Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2020-10-15 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis and Biological Evaluation of 1,3-Dideazapurine-Like 7-Amino-5-Hydroxymethyl-Benzimidazole Ribonucleoside Analogues as Aminoacyl-tRNA Synthetase Inhibitors.
Molecules, 25, 2020
|
|
6C8Y
 | | D30N HIV-1 protease in complex with a phenylboronic acid (P2') analog of darunavir | | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | | Authors: | Windsor, I.W, Raines, R.T, Forest, K.T. | | Deposit date: | 2018-01-25 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.942 Å) | | Cite: | Sub-picomolar Inhibition of HIV-1 Protease with a Boronic Acid.
J. Am. Chem. Soc., 140, 2018
|
|
6TJ9
 | | Escherichia coli transketolase in complex with cofactor analog 2'-methoxythiamine and substrate xylulose 5-phosphate | | Descriptor: | 1,2-ETHANEDIOL, 2-[3-[(4-azanyl-2-methoxy-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate, 5-O-phosphono-D-xylulose, ... | | Authors: | Rabe von Pappenheim, F, Tittmann, K. | | Deposit date: | 2019-11-25 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Structural basis for antibiotic action of the B 1 antivitamin 2'-methoxy-thiamine.
Nat.Chem.Biol., 16, 2020
|
|
5OTN
 | | Crystal structure of zebrafish MTH1 in complex with O6-methyl-dGMP | | Descriptor: | 1,2-ETHANEDIOL, 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE, CALCIUM ION, ... | | Authors: | Gustafsson, R, Henriksson, L, Jemth, A.-S, Brautigam, L, Carreras Puigvert, J, Homan, E, Warpman Berglund, U, Helleday, T, Stenmark, P. | | Deposit date: | 2017-08-22 | | Release date: | 2018-09-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | MutT homologue 1 (MTH1) catalyzes the hydrolysis of mutagenic O6-methyl-dGTP.
Nucleic Acids Res., 46, 2018
|
|
6CXK
 | | E. coli DHFR substrate complex with Dihydrofolate | | Descriptor: | CHLORIDE ION, DIHYDROFOLIC ACID, Dihydrofolate reductase, ... | | Authors: | Cao, H, Rodrigues, J, Benach, J, Frommelt, A, Morisco, L, Koss, J, Shakhnovich, E, Skolnick, J. | | Deposit date: | 2018-04-03 | | Release date: | 2019-01-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.108 Å) | | Cite: | The crystal structure of a tetrahydrofolate-bound dihydrofolate reductase reveals the origin of slow product release.
Commun Biol, 1, 2018
|
|
5MF4
 | | Tubulin-Dictyostatin complex | | Descriptor: | (3~{Z},5~{E},7~{R},8~{S},10~{S},11~{Z},13~{S},14~{R},15~{S},17~{S},20~{R},21~{S},22~{S})-22-[(2~{S},3~{Z})-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-8,10,14,20-tetrakis(oxidanyl)-1-oxacyclodocosa-3,5,11-trien-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Trigili, C, Barasoain, I, Sanchez-Murcia, P.A, Bargsten, K, Redondo-Horcajo, M, Nogales, A, Gardner, N.M, Meyer, A, Naylor, G.J, Gomez-Rubio, E, Gago, F, Steinmetz, M.O, Paterson, I, Prota, A.E, Diaz, J.F. | | Deposit date: | 2016-11-17 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Determinants of the Dictyostatin Chemotype for Tubulin Binding Affinity and Antitumor Activity Against Taxane- and Epothilone-Resistant Cancer Cells.
ACS Omega, 1, 2016
|
|
5D04
 | |
5LXC
 | | Crystal structure of DYRK2 in complex with EHT 5372 (Compound 1) | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 2, methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | | Authors: | Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Besson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-20 | | Release date: | 2016-10-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-f] quinazoline-2-carbimidates (EHT 1610 and EHT 5372) Confers High Selectivity for Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases.
J. Med. Chem., 59, 2016
|
|
7T79
 | |
7VHZ
 | | Crystal structure of EP300 HAT domain in complex with compound 7 | | Descriptor: | (2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide, Histone acetyltransferase p300, ZINC ION | | Authors: | Takahashi, M, Hanzawa, H. | | Deposit date: | 2021-09-24 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of EP300/CBP histone acetyltransferase inhibitors through scaffold hopping of 1,4-oxazepane ring.
Bioorg.Med.Chem.Lett., 66, 2022
|
|
6CJW
 | | Crystal Structure of Mnk2-D228G in Complex With Inhibitor | | Descriptor: | 3-(pyridin-4-yl)imidazo[1,2-b]pyridazine, MAP kinase-interacting serine/threonine-protein kinase 2, ZINC ION | | Authors: | Han, Q. | | Deposit date: | 2018-02-27 | | Release date: | 2018-05-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.38 Å) | | Cite: | Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition.
J. Med. Chem., 61, 2018
|
|
5OMO
 | | CRYSTAL STRUCTURE OF RAT PEROXISOMAL MULTIFUNCTIONAL ENZYME TYPE-1 (RPMFE1) COMPLEXED WITH WITH 3S-HYDROXY-DECANOYL-COA AND 3-KETO-DECANOYL-COA | | Descriptor: | (S)-3-HYDROXYDECANOYL-COA, 3-KETO-DECANOYL-COA, GLYCEROL, ... | | Authors: | Kasaragod, P, Kiema, T.-R, Schmitz, W, Hiltunen, J.K, Wierenga, R.K. | | Deposit date: | 2017-08-01 | | Release date: | 2017-09-06 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Crystallographic binding studies of rat peroxisomal multifunctional enzyme type 1 with 3-ketodecanoyl-CoA: capturing active and inactive states of its hydratase and dehydrogenase catalytic sites.
Acta Crystallogr D Struct Biol, 76, 2020
|
|
5KTW
 | | CREBBP bromodomain in complex with Cpd 44 (3-((5-acetyl-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)amino)-N-isopropylbenzamide) | | Descriptor: | 1,2-ETHANEDIOL, 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide, CREB-binding protein | | Authors: | Murray, J.M, Boenig, G. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.087 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
|
|
5BXG
 | |
7TEV
 | | Human Ornithine Aminotransferase cocrystallized with its inhibitor, (3S,4R)-3-amino-4-(difluoromethyl)cyclopent-1-ene-1-carboxylate | | Descriptor: | (1S,3R,4S)-3-formyl-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopentane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial | | Authors: | Butrin, A, Zhu, W, Silverman, R, Liu, D. | | Deposit date: | 2022-01-05 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Rational Design, Synthesis, and Mechanism of (3 S ,4 R )-3-Amino-4-(difluoromethyl)cyclopent-1-ene-1-carboxylic Acid: Employing a Second-Deprotonation Strategy for Selectivity of Human Ornithine Aminotransferase over GABA Aminotransferase.
J.Am.Chem.Soc., 144, 2022
|
|
7TFP
 | | Human Ornithine Aminotransferase cocrystallized with its inhibitor, (1S,3S)-3-amino-4-(difluoromethylene)cyclopentane-1-carboxylic acid. | | Descriptor: | (1S,3S,4S)-3-amino-4-(fluoromethyl)cyclopentane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial, ... | | Authors: | Butrin, A, Zhu, W, Silverman, R, Liu, D. | | Deposit date: | 2022-01-06 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Rational Design, Synthesis, and Mechanism of (3 S ,4 R )-3-Amino-4-(difluoromethyl)cyclopent-1-ene-1-carboxylic Acid: Employing a Second-Deprotonation Strategy for Selectivity of Human Ornithine Aminotransferase over GABA Aminotransferase.
J.Am.Chem.Soc., 144, 2022
|
|
5KR2
 | | Protease PR5-SQV | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease PR5-SQV | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
|
|
7VRE
 | | The crystal structure of EGFR T790M/C797S with the inhibitor HCD2892 | | Descriptor: | 5-chloranyl-N-[5-chloranyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine, Epidermal growth factor receptor | | Authors: | Zhu, S.J. | | Deposit date: | 2021-10-22 | | Release date: | 2022-06-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.507 Å) | | Cite: | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations.
J.Med.Chem., 65, 2022
|
|
6LL0
 | | Carbazole-soaked reduced oxygenase in carbazole 1,9a-dioxygenase | | Descriptor: | 1,2-ETHANEDIOL, 9H-CARBAZOLE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wang, Y.X, Suzuki-Minakuchi, C, Nojiri, H. | | Deposit date: | 2019-12-21 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Carbazole-soaked reduced oxygenase in carbazole 1,9a-dioxygenase
To Be Published
|
|
8ZU2
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8g | | Descriptor: | 2-azanyl-5-[2-(1,4-diazepan-1-yl)pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide, GLYCINE, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhang, Z.M, Zhou, Z.Q. | | Deposit date: | 2024-06-07 | | Release date: | 2024-09-11 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.79888582 Å) | | Cite: | Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 67, 2024
|
|
6VUB
 | |
