5SX8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sx8 by Molmil](/molmil-images/mine/5sx8) | Crystal Structure of PI3Kalpha in complex with fragments 12 and 15 | Descriptor: | 6-methylpyridin-2-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.47 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
|
|
5SXJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sxj by Molmil](/molmil-images/mine/5sxj) | Crystal Structure of PI3Kalpha in complex with fragment 29 | Descriptor: | BENZHYDROXAMIC ACID, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.42 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
|
|
5T1U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5t1u by Molmil](/molmil-images/mine/5t1u) | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality | Descriptor: | (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, 1,2-ETHANEDIOL, Beta-secretase 1, ... | Authors: | Parris, K.D, Vajdos, F. | Deposit date: | 2016-08-22 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality. J. Med. Chem., 60, 2017
|
|
5T6C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5t6c by Molmil](/molmil-images/mine/5t6c) | |
5UN1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5un1 by Molmil](/molmil-images/mine/5un1) | Crystal structure of GluN1/GluN2B delta-ATD NMDA receptor | Descriptor: | (5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Song, X, Gouaux, E. | Deposit date: | 2017-01-30 | Release date: | 2018-02-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Mechanism of NMDA receptor channel block by MK-801 and memantine. Nature, 556, 2018
|
|
5UY8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uy8 by Molmil](/molmil-images/mine/5uy8) | Crystal structure of AICARFT bound to an antifolate | Descriptor: | 5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide, AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Bifunctional purine biosynthesis protein PURH, ... | Authors: | Wang, J, Wang, Y, Fales, K.R, Atwell, S, Clawson, D. | Deposit date: | 2017-02-23 | Release date: | 2018-01-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Discovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model. J. Med. Chem., 60, 2017
|
|
5UZ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uz0 by Molmil](/molmil-images/mine/5uz0) | Crystal structure of AICARFT bound to an antifolate | Descriptor: | AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Bifunctional purine biosynthesis protein PURH, MAGNESIUM ION, ... | Authors: | Atwell, S, Wang, Y, Fales, K.R, Clawson, D, Wang, J. | Deposit date: | 2017-02-24 | Release date: | 2018-01-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model. J. Med. Chem., 60, 2017
|
|
5UZK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uzk by Molmil](/molmil-images/mine/5uzk) | Crystal Structure of PKA bound to an pyrrolo pyridine inhibitor | Descriptor: | 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Jacobs, M.D, Brown, K. | Deposit date: | 2017-02-26 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors. Bioorg. Med. Chem. Lett., 28, 2018
|
|
5ULA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ula by Molmil](/molmil-images/mine/5ula) | |
5VB3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vb3 by Molmil](/molmil-images/mine/5vb3) | X-ray structure of nuclear receptor ROR-gammat Ligand Binding Domain + SRC2 peptide | Descriptor: | Nuclear receptor ROR-gamma, SRC2 chimera, SODIUM ION | Authors: | Li, X. | Deposit date: | 2017-03-28 | Release date: | 2017-06-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors. J. Biol. Chem., 292, 2017
|
|
5UZ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uz7 by Molmil](/molmil-images/mine/5uz7) | Volta phase plate cryo-electron microscopy structure of a calcitonin receptor-heterotrimeric Gs protein complex | Descriptor: | Calcitonin receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Liang, Y.L, Khoshouei, M, Radjainia, M, Zhang, Y, Glukhova, A, Tarrasch, J, Thal, D.M, Furness, S.G.B, Christopoulos, G, Coudrat, T, Danev, R, Baumeister, W, Miller, L.J, Christopoulos, A, Kobilka, B.K, Wootten, D, Skiniotis, G, Sexton, P.M. | Deposit date: | 2017-02-24 | Release date: | 2017-05-03 | Last modified: | 2018-07-18 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Phase-plate cryo-EM structure of a class B GPCR-G-protein complex. Nature, 546, 2017
|
|
5V2M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5v2m by Molmil](/molmil-images/mine/5v2m) | |
5V60
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5v60 by Molmil](/molmil-images/mine/5v60) | Phospho-ERK2 bound to AMP-PCP | Descriptor: | GLYCEROL, MAGNESIUM ION, Mitogen-activated protein kinase 1, ... | Authors: | Lechtenberg, B.C, Riedl, S.J. | Deposit date: | 2017-03-15 | Release date: | 2017-07-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors. ACS Med Chem Lett, 8, 2017
|
|
5UIO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uio by Molmil](/molmil-images/mine/5uio) | |
5UIP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uip by Molmil](/molmil-images/mine/5uip) | structure of DHFR with bound DAP, p-ABG and NADP | Descriptor: | Dihydrofolate reductase, N-(4-aminobenzene-1-carbonyl)-L-glutamic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Pedersen, L.C, London, R.E. | Deposit date: | 2017-01-14 | Release date: | 2017-11-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Structural Basis for Biguanide Activity. Biochemistry, 56, 2017
|
|
5SXD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sxd by Molmil](/molmil-images/mine/5sxd) | Crystal Structure of PI3Kalpha in complex with fragment 22 | Descriptor: | 2-methoxybenzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
|
|
5SW8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sw8 by Molmil](/molmil-images/mine/5sw8) | Crystal structure of PI3Kalpha in complex with fragments 7 and 11 | Descriptor: | 2-CHLOROBENZENESULFONAMIDE, 2H-indazol-5-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-08 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
|
|
5SWP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5swp by Molmil](/molmil-images/mine/5swp) | Crystal Structure of PI3Kalpha in complex with fragments 6 and 24 | Descriptor: | 2-methylcyclohexane-1,3-dione, CHLORIDE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-08 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.41 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
|
|
5SX5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sx5 by Molmil](/molmil-images/mine/5sx5) | |
5T0L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5t0l by Molmil](/molmil-images/mine/5t0l) | Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF and 5-(4-(3,4-dichlorophenyl)piperazin-1-yl)pyrimidine-2,4-diamine (TRC-15) | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine, ... | Authors: | Thomas, S.B, Chen, Z, Lu, H, Li, Y. | Deposit date: | 2016-08-16 | Release date: | 2016-09-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Discovery of Potent and Selective Leads against Toxoplasma gondii Dihydrofolate Reductase via Structure-Based Design. ACS Med Chem Lett, 7, 2016
|
|
5SXB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sxb by Molmil](/molmil-images/mine/5sxb) | Crystal Structure of PI3Kalpha in complex with fragment 23 | Descriptor: | ISATOIC ANHYDRIDE, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
|
|
5SWR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5swr by Molmil](/molmil-images/mine/5swr) | Crystal Structure of PI3Kalpha in complex with fragments 20 and 26 | Descriptor: | 2-HYDROXYBENZOIC ACID, 6-hydroxy-3,4-dihydronaphthalen-1(2H)-one, CHLORIDE ION, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-08 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.31 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
|
|
5SXA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sxa by Molmil](/molmil-images/mine/5sxa) | Crystal Structure of PI3Kalpha in complex with fragment 10 | Descriptor: | 2-(trifluoromethyl)-1H-benzimidazol-5-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
|
|
5SXI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sxi by Molmil](/molmil-images/mine/5sxi) | Crystal Structure of PI3Kalpha in complex with fragment 13 | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, trans-cyclohexane-1,4-diol | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
|
|
5T9W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5t9w by Molmil](/molmil-images/mine/5t9w) | Discovery of a Potent Cyclophilin Inhibitor (Compound 5) based on Structural Simplification of Sanglifehrin A | Descriptor: | 3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone, Peptidyl-prolyl cis-trans isomerase A | Authors: | Appleby, T.C, Steadman, V, Pettit, P, Schmitz, U, Mackman, R.L, Schultz, B. | Deposit date: | 2016-09-09 | Release date: | 2017-01-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
|
|