5U2R
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![BU of 5u2r by Molmil](/molmil-images/mine/5u2r) | |
5U4X
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![BU of 5u4x by Molmil](/molmil-images/mine/5u4x) | Coactivator-associated arginine methyltransferase 1 with TP-064 | Descriptor: | Histone-arginine methyltransferase CARM1, N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | DONG, A, ZENG, H, Saikatendu, K.S, STONE, H, WALKER, J.R, Seitova, A, Hutchinson, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | Deposit date: | 2016-12-06 | Release date: | 2016-12-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | TP-064, a potent and selective small molecule inhibitor of PRMT4 for multiple myeloma. Oncotarget, 9, 2018
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5U5L
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![BU of 5u5l by Molmil](/molmil-images/mine/5u5l) | X-ray Crystal Structure of the PPARgamma Ligand Binding Domain in Complex with Rivoglitazone | Descriptor: | (5S)-5-({4-[(6-methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione, Peroxisome proliferator-activated receptor gamma | Authors: | Bruning, J.B, Rajapaksha, H, Wegener, K, Bhatia, H. | Deposit date: | 2016-12-06 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | X-ray crystal structure of rivoglitazone bound to PPAR gamma and PPAR subtype selectivity of TZDs. Biochim. Biophys. Acta, 1861, 2017
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5U7Q
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5U94
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![BU of 5u94 by Molmil](/molmil-images/mine/5u94) | Crystal structure of the Mycobacterium tuberculosis PASTA kinase PknB in complex with the potential theraputic kinase inhibitor GSK690693. | Descriptor: | 4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3 -yn-2-ol, GLYCEROL, MAGNESIUM ION, ... | Authors: | Wlodarchak, N, Satyshur, K, Striker, R. | Deposit date: | 2016-12-15 | Release date: | 2017-12-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | In Silico Screen and Structural Analysis Identifies Bacterial Kinase Inhibitors which Act with beta-Lactams To Inhibit Mycobacterial Growth. Mol. Pharm., 15, 2018
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5UBT
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![BU of 5ubt by Molmil](/molmil-images/mine/5ubt) | CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE | Descriptor: | 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Sack, J.S. | Deposit date: | 2016-12-21 | Release date: | 2017-02-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5UCI
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![BU of 5uci by Molmil](/molmil-images/mine/5uci) | Hsp90b N-terminal domain with inhibitors | Descriptor: | (2,4-Dihydroxy-3-(hydroxymethyl)-5-isopropylphenyl)(isoindolin-2-yl)methanone, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Peng, S, Balch, M, Matts, R, Deng, J. | Deposit date: | 2016-12-22 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor. Nat Commun, 9, 2018
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5UCJ
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![BU of 5ucj by Molmil](/molmil-images/mine/5ucj) | Hsp90b N-terminal domain with inhibitors | Descriptor: | (5-fluoroisoindolin-2-yl)(4-hydroxy-5-isopropylbenzo[d]isoxazol-7-yl)methanone, DIMETHYL SULFOXIDE, Heat shock protein HSP 90-beta | Authors: | Peng, S, Balch, M, Matts, R, Deng, J. | Deposit date: | 2016-12-22 | Release date: | 2018-01-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.693 Å) | Cite: | Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor. Nat Commun, 9, 2018
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5TA2
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![BU of 5ta2 by Molmil](/molmil-images/mine/5ta2) | Discovery of a Potent Cyclophilin Inhibitor (Compound 7) based on Structural Simplification of Sanglifehrin A | Descriptor: | 11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | Authors: | Appleby, T.C, Steadman, V, Pettit, S, 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 (1.48 Å) | Cite: | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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5TA4
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![BU of 5ta4 by Molmil](/molmil-images/mine/5ta4) | Discovery of a Potent Cyclophilin Inhibitor (Compound 8) based on Structural Simplification of Sanglifehrin A | Descriptor: | 18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A, SULFATE ION | Authors: | Appleby, T.C, Steadman, V, Pettit, S, 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 (1.5 Å) | Cite: | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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5TR6
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![BU of 5tr6 by Molmil](/molmil-images/mine/5tr6) | Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK) | Descriptor: | 1,2-ETHANEDIOL, 6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one, Tyrosine-protein kinase SYK | Authors: | Yano, J, Jennings, A, Lam, B, Hoffman, I.D. | Deposit date: | 2016-10-25 | Release date: | 2016-11-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK). Bioorg. Med. Chem. Lett., 26, 2016
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5TRU
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![BU of 5tru by Molmil](/molmil-images/mine/5tru) | Structure of the first-in-class checkpoint inhibitor Ipilimumab bound to human CTLA-4 | Descriptor: | Cytotoxic T-lymphocyte protein 4, Ipilimumab Fab heavy chain, Ipilimumab Fab light chain | Authors: | Ramagopal, U.A, Liu, W, Garrett-Thomson, S.C, Yan, Q, Srinivasan, M, Wong, S.C, Bell, A, Mankikar, S, Rangan, V.S, Deshpande, S, Bonanno, J.B, Korman, A.J, Almo, S.C. | Deposit date: | 2016-10-27 | Release date: | 2017-05-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis for cancer immunotherapy by the first-in-class checkpoint inhibitor ipilimumab. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U57
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![BU of 5u57 by Molmil](/molmil-images/mine/5u57) | Psf4 in complex with Fe2+ and (S)-2-HPP | Descriptor: | (S)-2-HYDROXYPROPYLPHOSPHONIC ACID, (S)-2-hydroxypropylphosphonic acid epoxidase, FE (III) ION | Authors: | Chekan, J.R, Nair, S.K. | Deposit date: | 2016-12-06 | Release date: | 2017-01-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Characterization of Two Late-Stage Enzymes Involved in Fosfomycin Biosynthesis in Pseudomonads. ACS Chem. Biol., 12, 2017
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5U7R
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![BU of 5u7r by Molmil](/molmil-images/mine/5u7r) | Identification of A New Class of Potent Cdc7 Inhibitors Designed by Putative Pharmacophore Model: Synthesis and Biological Evaluation of 2,3-Dihydrothieno[3,2-d]pyrimidin-4(1H)-ones | Descriptor: | (1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one, Rho-associated protein kinase 2 | Authors: | Hoffman, I.D, Skene, R.J. | Deposit date: | 2016-12-12 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.33 Å) | Cite: | Identification of a new class of potent Cdc7 inhibitors designed by putative pharmacophore model: Synthesis and biological evaluation of 2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-ones. Bioorg. Med. Chem., 25, 2017
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5UCH
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![BU of 5uch by Molmil](/molmil-images/mine/5uch) | Hsp90b N-terminal domain with inhibitors | Descriptor: | 2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Peng, S, Balch, M, Matts, R, Deng, J. | Deposit date: | 2016-12-22 | Release date: | 2018-01-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.654 Å) | Cite: | Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor. Nat Commun, 9, 2018
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5UEN
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![BU of 5uen by Molmil](/molmil-images/mine/5uen) | Crystal structure of the human adenosine A1 receptor A1AR-bRIL in complex with the covalent antagonist DU172 at 3.2A resolution | Descriptor: | 4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride, Adenosine receptor A1,Soluble cytochrome b562,Adenosine receptor A1, OLEIC ACID | Authors: | Glukhova, A, Thal, D.M, Nguyen, A.T, Vecchio, E.A, Jorg, M, Scammells, P.J, May, L.T, Sexton, P.M, Christopoulos, A. | Deposit date: | 2017-01-03 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure of the Adenosine A1 Receptor Reveals the Basis for Subtype Selectivity. Cell, 168, 2017
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5UFI
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![BU of 5ufi by Molmil](/molmil-images/mine/5ufi) | DCN1 bound to DI-591 | Descriptor: | DCN1-like protein 1, N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | Authors: | Stuckey, J. | Deposit date: | 2017-01-04 | Release date: | 2017-11-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | A potent small-molecule inhibitor of the DCN1-UBC12 interaction that selectively blocks cullin 3 neddylation. Nat Commun, 8, 2017
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5U55
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![BU of 5u55 by Molmil](/molmil-images/mine/5u55) | Psf4 in complex with Mn2+ and (S)-2-HPP | Descriptor: | (S)-2-HYDROXYPROPYLPHOSPHONIC ACID, (S)-2-hydroxypropylphosphonic acid epoxidase, MANGANESE (II) ION | Authors: | Chekan, J.R, Nair, S.K. | Deposit date: | 2016-12-06 | Release date: | 2017-01-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Characterization of Two Late-Stage Enzymes Involved in Fosfomycin Biosynthesis in Pseudomonads. ACS Chem. Biol., 12, 2017
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5U5D
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![BU of 5u5d by Molmil](/molmil-images/mine/5u5d) | Psf4 in complex with Mn2+ and (R)-2-HPP | Descriptor: | (S)-2-hydroxypropylphosphonic acid epoxidase, MANGANESE (II) ION, [(2R)-2-hydroxypropyl]phosphonic acid | Authors: | Chekan, J.R, Nair, S.K. | Deposit date: | 2016-12-06 | Release date: | 2017-01-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Characterization of Two Late-Stage Enzymes Involved in Fosfomycin Biosynthesis in Pseudomonads. ACS Chem. Biol., 12, 2017
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5TOZ
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![BU of 5toz by Molmil](/molmil-images/mine/5toz) | JAK3 with covalent inhibitor PF-06651600 | Descriptor: | 1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, SULFATE ION, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-10-19 | Release date: | 2016-11-09 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of a JAK3-Selective Inhibitor: Functional Differentiation of JAK3-Selective Inhibition over pan-JAK or JAK1-Selective Inhibition. ACS Chem. Biol., 11, 2016
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5TT7
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![BU of 5tt7 by Molmil](/molmil-images/mine/5tt7) | Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK) | Descriptor: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one, Tyrosine-protein kinase SYK | Authors: | Yano, J, Jennings, A, Lam, B, Hoffman, I.D. | Deposit date: | 2016-11-01 | Release date: | 2016-11-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK). Bioorg. Med. Chem. Lett., 26, 2016
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5U1F
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![BU of 5u1f by Molmil](/molmil-images/mine/5u1f) | Initial contact of HIV-1 Env with CD4: Cryo-EM structure of BG505 DS-SOSIP trimer in complex with CD4 and antibody PGT145 | Descriptor: | BG505 DS-SOSIP gp120, BG505 SOSIP gp41, PGT145 heavy chain, ... | Authors: | Acharya, P, Kwong, P.D, Potter, C.S, Carragher, B. | Deposit date: | 2016-11-28 | Release date: | 2017-02-22 | Last modified: | 2018-10-03 | Method: | ELECTRON MICROSCOPY (6.8 Å) | Cite: | Quaternary contact in the initial interaction of CD4 with the HIV-1 envelope trimer. Nat. Struct. Mol. Biol., 24, 2017
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5U3I
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![BU of 5u3i by Molmil](/molmil-images/mine/5u3i) | CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT compound 31 | Descriptor: | 2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Partridge, J.R, Choy, R.M, Li, Z, Metcalf, B. | Deposit date: | 2016-12-02 | Release date: | 2017-02-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin. ACS Med Chem Lett, 8, 2017
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5SWT
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![BU of 5swt by Molmil](/molmil-images/mine/5swt) | Crystal Structure of PI3Kalpha in complex with fragments 17 and 27 | Descriptor: | 3-fluoro-4-methoxyaniline, 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: | 2016-08-08 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.49 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXC
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![BU of 5sxc by Molmil](/molmil-images/mine/5sxc) | Crystal Structure of PI3Kalpha in complex with fragment 8 | Descriptor: | 5-FLUOROURACIL, 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 (3.55 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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