5ZM3
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![BU of 5zm3 by Molmil](/molmil-images/mine/5zm3) | Fe(II)/(alpha)ketoglutarate-dependent dioxygenase AndA with preandiloid B | Descriptor: | (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione, 2-OXOGLUTARIC ACID, Dioxygenase andA, ... | Authors: | Nakashima, Y, Senda, T. | Deposit date: | 2018-04-01 | Release date: | 2018-07-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural and Computational Bases for Dramatic Skeletal Rearrangement in Anditomin Biosynthesis. J. Am. Chem. Soc., 140, 2018
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7C3N
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![BU of 7c3n by Molmil](/molmil-images/mine/7c3n) | Crystal structure of JAK3 in complex with Delgocitinib | Descriptor: | 3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile, Tyrosine-protein kinase JAK3 | Authors: | Doi, S, Otira, T, Kikuwaka, M, Nomura, A, Noji, S, Adachi, T. | Deposit date: | 2020-05-13 | Release date: | 2020-06-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of a Janus Kinase Inhibitor Bearing a Highly Three-Dimensional Spiro Scaffold: JTE-052 (Delgocitinib) as a New Dermatological Agent to Treat Inflammatory Skin Disorders. J.Med.Chem., 63, 2020
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4QUO
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![BU of 4quo by Molmil](/molmil-images/mine/4quo) | Crystal structure of Aminopeptidase N in complex with the phosphinic dipeptide analogue LL-(R,S)-hPheP[CH2]Phe(3-CH2NH2) | Descriptor: | (2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid, Aminopeptidase N, GLYCEROL, ... | Authors: | Nocek, B, Mulligan, R, Joachimiak, A, Vassiliou, S, Berlicki, L, Mucha, A. | Deposit date: | 2014-07-11 | Release date: | 2014-09-10 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-guided, single-point modifications in the phosphinic dipeptide structure yield highly potent and selective inhibitors of neutral aminopeptidases. J.Med.Chem., 57, 2014
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4PVB
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![BU of 4pvb by Molmil](/molmil-images/mine/4pvb) | Crystal structure of Aminopeptidase N in complex with the phosphonic acid analogue of leucine (D-(S)-LeuP) | Descriptor: | Aminopeptidase N, PHOSPHATE ION, SULFATE ION, ... | Authors: | Nocek, B, Vassiliou, S, Berlicki, L, Mulligan, R, Mucha, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2014-03-16 | Release date: | 2014-06-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of Aminopeptidase N in complex with the phosphonic acid analogue of leucine (D-(S)-LeuP) To be Published
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5ZM2
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![BU of 5zm2 by Molmil](/molmil-images/mine/5zm2) | |
6IVX
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![BU of 6ivx by Molmil](/molmil-images/mine/6ivx) | Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. | Descriptor: | (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2 | Authors: | Noguchi, M, Nomura, A, Doi, S, Adachi, T. | Deposit date: | 2018-12-04 | Release date: | 2019-03-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. J. Med. Chem., 62, 2019
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4QIR
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![BU of 4qir by Molmil](/molmil-images/mine/4qir) | Crystal structure of Aminopeptidase N in complex with the phosphinic dipeptide analogue LL-(R,S)-2-(pyridin-3-yl)ethylGlyP[CH2]Phe | Descriptor: | 3-{[(R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl}-(S)-2-benzylpropanoic acid, Aminopeptidase N, GLYCEROL, ... | Authors: | Nocek, B, Joachimiak, A, Berlicki, L, Vassiliou, S, Mucha, A. | Deposit date: | 2014-06-01 | Release date: | 2014-09-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.701 Å) | Cite: | Structure-guided, single-point modifications in the phosphinic dipeptide structure yield highly potent and selective inhibitors of neutral aminopeptidases. J.Med.Chem., 57, 2014
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5O6Y
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![BU of 5o6y by Molmil](/molmil-images/mine/5o6y) | Crystal structure of the Bc1960 peptidoglycan N-acetylglucosamine deacetylase in complex with 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide, ... | Authors: | Fadouloglou, V.E, Kotsifaki, D, Kokkinidis, M. | Deposit date: | 2017-06-07 | Release date: | 2018-06-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.498 Å) | Cite: | Crystal structure of the Bc1960 peptidoglycan N-acetylglucosamine deacetylase in complex with 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide To Be Published
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8EZ6
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![BU of 8ez6 by Molmil](/molmil-images/mine/8ez6) | |
4L1G
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![BU of 4l1g by Molmil](/molmil-images/mine/4l1g) | |
7DV6
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![BU of 7dv6 by Molmil](/molmil-images/mine/7dv6) | Discovery of Functionally Selective Transforming Growth Factor beta Type II Receptor (TGF-beta RII) Inhibitors as Anti-Fibrosis Agents | Descriptor: | 5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine, TGF-beta receptor type-2 | Authors: | Nishihata, J, Nomura, A, Miwa, S, Doi, S, Adachi, T. | Deposit date: | 2021-01-12 | Release date: | 2021-06-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Discovery of Selective Transforming Growth Factor beta Type II Receptor Inhibitors as Antifibrosis Agents. Acs Med.Chem.Lett., 12, 2021
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7YCE
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![BU of 7yce by Molmil](/molmil-images/mine/7yce) | KRas G12C in complex with Compound 7b | Descriptor: | 1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Amano, Y. | Deposit date: | 2022-07-01 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and biological evaluation of 1-{2,7-diazaspiro[3.5]nonan-2-yl}prop-2-en-1-one derivatives as covalent inhibitors of KRAS G12C with favorable metabolic stability and anti-tumor activity. Bioorg.Med.Chem., 71, 2022
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7YCC
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![BU of 7ycc by Molmil](/molmil-images/mine/7ycc) | KRas G12C in complex with Compound 5c | Descriptor: | 1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Amano, Y. | Deposit date: | 2022-07-01 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery and biological evaluation of 1-{2,7-diazaspiro[3.5]nonan-2-yl}prop-2-en-1-one derivatives as covalent inhibitors of KRAS G12C with favorable metabolic stability and anti-tumor activity. Bioorg.Med.Chem., 71, 2022
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5XUI
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![BU of 5xui by Molmil](/molmil-images/mine/5xui) | Crystal structure of PDE10A in complex with 2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)et hyl]pyrazolo[1,5-a]pyrimidin-7-ol | Descriptor: | 2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-ol, MAGNESIUM ION, ZINC ION, ... | Authors: | Amano, Y, Honbou, K. | Deposit date: | 2017-06-23 | Release date: | 2018-03-14 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Fragment-Based Discovery of Pyrimido[1,2-b]indazole PDE10A Inhibitors. Chem. Pharm. Bull., 66, 2018
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5XUJ
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![BU of 5xuj by Molmil](/molmil-images/mine/5xuj) | Crystal structure of PDE10A in complex with 7-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine | Descriptor: | 7-(4-chlorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Amano, Y, Honbou, K. | Deposit date: | 2017-06-23 | Release date: | 2018-03-14 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Fragment-Based Discovery of Pyrimido[1,2-b]indazole PDE10A Inhibitors. Chem. Pharm. Bull., 66, 2018
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2DCW
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![BU of 2dcw by Molmil](/molmil-images/mine/2dcw) | |
2DCV
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![BU of 2dcv by Molmil](/molmil-images/mine/2dcv) | |
4RYX
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![BU of 4ryx by Molmil](/molmil-images/mine/4ryx) | Crystal structure of RPE65 in complex with emixustat and palmitate, P6522 crystal form | Descriptor: | (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, FE (II) ION, ... | Authors: | Kiser, P.D, Palczewski, K. | Deposit date: | 2014-12-17 | Release date: | 2015-05-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular pharmacodynamics of emixustat in protection against retinal degeneration. J.Clin.Invest., 125, 2015
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4RSE
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![BU of 4rse by Molmil](/molmil-images/mine/4rse) | Crystal structure of RPE65 in complex with MB-001 and palmitate | Descriptor: | (1R)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)methoxy]phenyl}propan-1-ol, FE (II) ION, PALMITIC ACID, ... | Authors: | Kiser, P.D, Shi, W, Palczewski, K. | Deposit date: | 2014-11-07 | Release date: | 2015-04-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Catalytic mechanism of a retinoid isomerase essential for vertebrate vision. Nat.Chem.Biol., 11, 2015
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4RYY
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![BU of 4ryy by Molmil](/molmil-images/mine/4ryy) | |
4RYZ
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![BU of 4ryz by Molmil](/molmil-images/mine/4ryz) | |
8DMB
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![BU of 8dmb by Molmil](/molmil-images/mine/8dmb) | Structure of Desulfovirgula thermocuniculi IsrB (DtIsrB) in complex with omega RNA and target DNA | Descriptor: | MAGNESIUM ION, Ubiquitin-like protein SMT3,IsrB protein,monomeric superfolder Green Fluorescent Protein, non-target DNA, ... | Authors: | Seiichi, H, Kappel, K, Zhang, F. | Deposit date: | 2022-07-08 | Release date: | 2022-10-19 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structure of the OMEGA nickase IsrB in complex with omega RNA and target DNA. Nature, 610, 2022
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5E13
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![BU of 5e13 by Molmil](/molmil-images/mine/5e13) | Crystal structure of Eosinophil-derived neurotoxin in complex with the triazole double-headed ribonucleoside 11c | Descriptor: | 3'-{4-[(4-amino-2-oxopyrimidin-1(2H)-yl)methyl]-1H-1,2,3-triazol-1-yl}-3'-deoxyadenosine, Non-secretory ribonuclease | Authors: | Chatzileontiadou, D.S.M, Stravodimos, G.A, Kantsadi, A.L, Leonidas, D.D. | Deposit date: | 2015-09-29 | Release date: | 2015-11-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Triazole double-headed ribonucleosides as inhibitors of eosinophil derived neurotoxin. Bioorg.Chem., 63, 2015
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2IBS
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![BU of 2ibs by Molmil](/molmil-images/mine/2ibs) | Crystal structure of the adenine-specific DNA methyltransferase M.TaqI complexed with the cofactor analog AETA and a 10 bp DNA containing 2-aminopurine at the target position | Descriptor: | 5'-D(*GP*AP*CP*AP*TP*CP*GP*(6MA)P*AP*C)-3', 5'-D(*GP*TP*TP*CP*GP*(2PR)P*TP*GP*TP*C)-3', 5'-DEOXY-5'-[2-(AMINO)ETHYLTHIO]ADENOSINE, ... | Authors: | Pljevaljcic, G, Lenz, T, Scheidig, A.J, Weinhold, E. | Deposit date: | 2006-09-12 | Release date: | 2007-05-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 2-Aminopurine Flipped into the Active Site of the Adenine-Specific DNA Methyltransferase M.TaqI: Crystal Structures and Time-Resolved Fluorescence J.Am.Chem.Soc., 129, 2007
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2IBT
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![BU of 2ibt by Molmil](/molmil-images/mine/2ibt) | Crystal structure of the adenine-specific DNA methyltransferase M.TaqI complexed with the cofactor analog AETA and a 10 bp DNA containing 2-aminopurine at the target position and an abasic site analog at the target base partner position | Descriptor: | 5'-D(*GP*AP*CP*AP*(3DR)P*CP*GP*(6MA)P*AP*C)-3', 5'-D(*GP*TP*TP*CP*GP*(2PR)P*TP*GP*TP*C)-3', 5'-DEOXY-5'-[2-(AMINO)ETHYLTHIO]ADENOSINE, ... | Authors: | Lenz, T, Scheidig, A.J, Weinhold, E. | Deposit date: | 2006-09-12 | Release date: | 2007-05-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 2-Aminopurine Flipped into the Active Site of the Adenine-Specific DNA Methyltransferase M.TaqI: Crystal Structures and Time-Resolved Fluorescence J.Am.Chem.Soc., 129, 2007
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