6I2D
| |
6UPJ
| HIV-2 PROTEASE/U99294 COMPLEX | Descriptor: | 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE, HIV-2 PROTEASE | Authors: | Watenpaugh, K.D, Mulichak, A.M, Finzel, B.C. | Deposit date: | 1996-12-10 | Release date: | 1997-04-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Use of medium-sized cycloalkyl rings to enhance secondary binding: discovery of a new class of human immunodeficiency virus (HIV) protease inhibitors. J.Med.Chem., 38, 1995
|
|
4RAU
| |
7B32
| MST3 in complex with MRIA7 | Descriptor: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-11-28 | Release date: | 2020-12-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors. J.Med.Chem., 64, 2021
|
|
8SBI
| |
4QXK
| Joint X-ray/neutron structure of PKGIbeta in complex with cGMP | Descriptor: | CYCLIC GUANOSINE MONOPHOSPHATE, SODIUM ION, cGMP-dependent protein kinase 1 | Authors: | Kim, C, Gerlits, O, Kovalevsky, A, Huang, G.Y. | Deposit date: | 2014-07-21 | Release date: | 2014-11-12 | Last modified: | 2024-02-28 | Method: | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | Cite: | Neutron Diffraction Reveals Hydrogen Bonds Critical for cGMP-Selective Activation: Insights for cGMP-Dependent Protein Kinase Agonist Design. Biochemistry, 53, 2014
|
|
4QYG
| CHK1 kinase domain in complex with diazacarbazole compound 14 | Descriptor: | 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid, Serine/threonine-protein kinase Chk1 | Authors: | Wiesmann, C, Wu, P. | Deposit date: | 2014-07-24 | Release date: | 2014-12-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1. Bioorg.Med.Chem.Lett., 24, 2014
|
|
8ATK
| The SH2 domain of mouse SH2B1 | Descriptor: | SH2B adapter protein 1 | Authors: | Fowler, N.J, Williamson, M.P, Albalwi, M.F. | Deposit date: | 2022-08-23 | Release date: | 2023-05-24 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Improved methodology for protein NMR structure calculation using hydrogen bond restraints and ANSURR validation: The SH2 domain of SH2B1. Structure, 31, 2023
|
|
6V4O
| |
7AYH
| Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2c) | Descriptor: | 7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one, Aurora kinase A | Authors: | Chaikuad, A, Karatas, M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-11-12 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-ones Designed by a "Cut and Glue" Strategy Are Dual Aurora A/VEGF-R Kinase Inhibitors. Molecules, 26, 2021
|
|
7AYS
| |
7B31
| MST3 in complex with compound MRIA9 | Descriptor: | 1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one, Serine/threonine-protein kinase 24 | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-11-28 | Release date: | 2020-12-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors. J.Med.Chem., 64, 2021
|
|
4R1Z
| Zebra fish cytochrome P450 17A1 with Abiraterone | Descriptor: | Abiraterone, Cyp17a1 protein, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Pallan, P.S, Egli, M. | Deposit date: | 2014-08-08 | Release date: | 2014-12-31 | Last modified: | 2015-03-04 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structural and Kinetic Basis of Steroid 17 alpha, 20-Lyase Activity in Teleost Fish Cytochrome P450 17A1 and Its Absence in Cytochrome P450 17A2. J.Biol.Chem., 290, 2015
|
|
5H2A
| |
7B6F
| GSK3-beta in complex with compound (S)-5c | Descriptor: | 1,2-ETHANEDIOL, 3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile, Glycogen synthase kinase-3 beta, ... | Authors: | Tesch, R, Andreev, S, Koch, P, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-07 | Release date: | 2020-12-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | GSK3-beta in complex with compound (S)-5c To be published
|
|
6I2B
| Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and RKp117 | Descriptor: | UPF0418 protein FAM164A, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, beta-D-ribopyranose, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2018-11-01 | Release date: | 2019-05-15 | Last modified: | 2021-03-17 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
|
|
6I4V
| |
4R5N
| 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | Descriptor: | (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2014-08-21 | Release date: | 2014-12-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
|
|
6USY
| COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936 | Descriptor: | 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid, Coagulation factor XIa light chain | Authors: | Weihofen, W.A, Clark, K, Nunes, S. | Deposit date: | 2019-10-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J.Med.Chem., 63, 2020
|
|
4R6C
| |
4R8Q
| |
6V4N
| |
8SDK
| The MicroED structure of proteinase K crystallized by suspended drop crystallization | Descriptor: | CALCIUM ION, Proteinase K, SULFATE ION | Authors: | Gillman, C, Nicolas, W.J, Martynowycz, M.W, Gonen, T. | Deposit date: | 2023-04-06 | Release date: | 2023-05-31 | Last modified: | 2023-07-12 | Method: | ELECTRON CRYSTALLOGRAPHY (2.1 Å) | Cite: | Design and implementation of suspended drop crystallization. Iucrj, 10, 2023
|
|
4R93
| BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium | Descriptor: | 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | Deposit date: | 2014-09-03 | Release date: | 2014-11-05 | Last modified: | 2014-12-17 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
|
|
8AZY
| KRAS-G12D in complex with BI-2865 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
|
|