8F20
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![BU of 8f20 by Molmil](/molmil-images/mine/8f20) | Structure of an A-tract B-DNA Dodecamer: 5'-CGCAAAAAAGCG-3 | Descriptor: | DNA (5'-D(*CP*GP*CP*AP*AP*AP*AP*AP*AP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*TP*TP*TP*TP*TP*TP*GP*CP*G)-3') | Authors: | Ogbonna, E.N, Wilson, W.D. | Deposit date: | 2022-11-06 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | X-ray Structure Characterization of the Selective Recognition of AT Base Pair Sequences. Acs Bio Med Chem Au, 3, 2023
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5OVX
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![BU of 5ovx by Molmil](/molmil-images/mine/5ovx) | X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors | Descriptor: | Tyrosine-protein phosphatase non-receptor type 5, [(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid | Authors: | Kack, H, Wissler, L. | Deposit date: | 2017-08-30 | Release date: | 2017-11-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | X-ray Characterization and Structure-Based Optimization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors. J. Med. Chem., 60, 2017
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6XSW
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![BU of 6xsw by Molmil](/molmil-images/mine/6xsw) | Structure of the Notch3 NRR in complex with an antibody Fab Fragment | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-N3 Fab Heavy Chain, ... | Authors: | Bard, J. | Deposit date: | 2020-07-16 | Release date: | 2021-07-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | NOTCH3-targeted antibody drug conjugates regress tumors by inducing apoptosis in receptor cells and through transendocytosis into ligand cells. Cell Rep Med, 2, 2021
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6MB4
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![BU of 6mb4 by Molmil](/molmil-images/mine/6mb4) | Binary (sisomicin) structure of AAC-IIIb | Descriptor: | (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside, Aac(3)-IIIb protein | Authors: | Cuneo, M.J, Kumar, P. | Deposit date: | 2018-08-29 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.302 Å) | Cite: | Encoding of Promiscuity in an Aminoglycoside Acetyltransferase. J. Med. Chem., 61, 2018
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6MB6
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![BU of 6mb6 by Molmil](/molmil-images/mine/6mb6) | AAC-IIIb binary with CoASH | Descriptor: | Aac(3)-IIIb protein, COENZYME A, MALONATE ION | Authors: | Cuneo, M.J, Kumar, P. | Deposit date: | 2018-08-29 | Release date: | 2018-11-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Encoding of Promiscuity in an Aminoglycoside Acetyltransferase. J. Med. Chem., 61, 2018
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8FDP
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![BU of 8fdp by Molmil](/molmil-images/mine/8fdp) | |
7T2X
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![BU of 7t2x by Molmil](/molmil-images/mine/7t2x) | Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 2-chloro-4-((4-hydroxybenzyl)amino)-5-phenylthieno[2,3-d]pyrimidin-6-ol and GRIP Peptide | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2, S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate | Authors: | Joiner, C, Sammeta, V.K.R, Norris, J.D, McDonnell, D.P, Wilson, T.M, Fanning, S.W. | Deposit date: | 2021-12-06 | Release date: | 2022-06-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A New Chemotype of Chemically Tractable Nonsteroidal Estrogens Based on a Thieno[2,3- d ]pyrimidine Core. Acs Med.Chem.Lett., 13, 2022
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8F94
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![BU of 8f94 by Molmil](/molmil-images/mine/8f94) | |
8FDR
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![BU of 8fdr by Molmil](/molmil-images/mine/8fdr) | Structure of a dodecamer complex: 5'-CGCGAAAAGCCG-3-DB1476 | Descriptor: | 4,4'-(1H-benzimidazole-2,6-diyl)di(benzene-1-carboximidamide), DNA (5'-D(*CP*GP*CP*GP*AP*AP*AP*AP*CP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*GP*TP*TP*TP*TP*CP*GP*CP*G)-3'), ... | Authors: | Ogbonna, E, Wilson, W.D. | Deposit date: | 2022-12-04 | Release date: | 2023-02-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | X-ray Structure Characterization of the Selective Recognition of AT Base Pair Sequences. Acs Bio Med Chem Au, 3, 2023
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8FDQ
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![BU of 8fdq by Molmil](/molmil-images/mine/8fdq) | |
8FB4
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![BU of 8fb4 by Molmil](/molmil-images/mine/8fb4) | Structure of an alternating AT 16-mer bound by diamidine DB1476: 5'-GCTGGATATATCCAGC-3 | Descriptor: | 4,4'-(1H-benzimidazole-2,6-diyl)di(benzene-1-carboximidamide), CALCIUM ION, DNA (5'-D(*GP*CP*TP*GP*GP*AP*TP*AP*TP*AP*TP*CP*CP*AP*GP*C)-3') | Authors: | Terrell, J.R, Ogbonna, E.N, Wilson, W.D. | Deposit date: | 2022-11-29 | Release date: | 2023-02-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | X-ray Structure Characterization of the Selective Recognition of AT Base Pair Sequences. Acs Bio Med Chem Au, 3, 2023
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6MB5
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![BU of 6mb5 by Molmil](/molmil-images/mine/6mb5) | AAC-IIIb binary with NEOMYCIN | Descriptor: | Aac(3)-IIIb protein, NEOMYCIN | Authors: | Cuneo, M.J, Kumar, P. | Deposit date: | 2018-08-29 | Release date: | 2018-11-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Encoding of Promiscuity in an Aminoglycoside Acetyltransferase. J. Med. Chem., 61, 2018
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6MB7
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![BU of 6mb7 by Molmil](/molmil-images/mine/6mb7) | Binary (paromomycin) structure of AAC-IIIb | Descriptor: | Aac(3)-IIIb protein, PAROMOMYCIN | Authors: | Cuneo, M.J, Kumar, P. | Deposit date: | 2018-08-29 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Encoding of Promiscuity in an Aminoglycoside Acetyltransferase. J. Med. Chem., 61, 2018
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6MB9
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![BU of 6mb9 by Molmil](/molmil-images/mine/6mb9) | Ternary (neomycin/CoA) structure of AAC-IIIb | Descriptor: | Aac(3)-IIIb protein, COENZYME A, NEOMYCIN, ... | Authors: | Cuneo, M.J, Kumar, P. | Deposit date: | 2018-08-29 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Encoding of Promiscuity in an Aminoglycoside Acetyltransferase. J. Med. Chem., 61, 2018
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6MB8
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![BU of 6mb8 by Molmil](/molmil-images/mine/6mb8) | Apo structure of AAC-IIIb | Descriptor: | Aac(3)-IIIb protein, CHLORIDE ION | Authors: | Cuneo, M.J, Kumar, P. | Deposit date: | 2018-08-29 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Encoding of Promiscuity in an Aminoglycoside Acetyltransferase. J. Med. Chem., 61, 2018
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5IXY
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![BU of 5ixy by Molmil](/molmil-images/mine/5ixy) | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 31: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one | Descriptor: | (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Chen, Z, Eigenbrot, C. | Deposit date: | 2016-03-23 | Release date: | 2016-09-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice. Acs Med.Chem.Lett., 7, 2016
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6N1S
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![BU of 6n1s by Molmil](/molmil-images/mine/6n1s) | Toxoplasma gondii TS-DHFR in complex with selective inhibitor 29 | Descriptor: | 1,2-ETHANEDIOL, 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, ... | Authors: | Hopper, A.T, Brockman, A, Wise, A, Gould, J, Barks, J, Radke, J.B, Sibley, L.D, Zou, Y, Thomas, S.B. | Deposit date: | 2018-11-11 | Release date: | 2019-01-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of Selective Toxoplasma gondii Dihydrofolate Reductase Inhibitors for the Treatment of Toxoplasmosis. J. Med. Chem., 62, 2019
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5J7S
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![BU of 5j7s by Molmil](/molmil-images/mine/5j7s) | Crystal structure of SM1-71 bound to TAK1-TAB1 | Descriptor: | Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide | Authors: | Gurbani, D, Westover, K.D. | Deposit date: | 2016-04-06 | Release date: | 2017-02-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.368 Å) | Cite: | Structure-guided development of covalent TAK1 inhibitors. Bioorg. Med. Chem., 25, 2017
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5J9L
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![BU of 5j9l by Molmil](/molmil-images/mine/5j9l) | Crystal structure of CPT1691 bound to TAK1-TAB1 | Descriptor: | Mitogen-activated protein kinase kinase kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide | Authors: | Gurbani, D, Westover, K.D. | Deposit date: | 2016-04-10 | Release date: | 2017-02-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7515 Å) | Cite: | Structure-guided development of covalent TAK1 inhibitors. Bioorg. Med. Chem., 25, 2017
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7TY3
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![BU of 7ty3 by Molmil](/molmil-images/mine/7ty3) | Crystal Structure of SETD2 Bound to an Indole-based Inhibitor | Descriptor: | 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SETD2, N-[(1R,3R)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide, ... | Authors: | Farrow, N.A. | Deposit date: | 2022-02-11 | Release date: | 2022-08-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies. Acs Med.Chem.Lett., 13, 2022
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7TY2
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![BU of 7ty2 by Molmil](/molmil-images/mine/7ty2) | Crystal Structure of SETD2 Bound to an Indole-based Inhibitor | Descriptor: | Histone-lysine N-methyltransferase SETD2, N-[(1R,3S)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide, S-ADENOSYLMETHIONINE, ... | Authors: | Farrow, N.A. | Deposit date: | 2022-02-11 | Release date: | 2022-08-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.438 Å) | Cite: | Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies. Acs Med.Chem.Lett., 13, 2022
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6NGT
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![BU of 6ngt by Molmil](/molmil-images/mine/6ngt) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,6-difluorophenethyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2018-12-21 | Release date: | 2019-03-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.942 Å) | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold. J. Med. Chem., 62, 2019
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6NGN
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![BU of 6ngn by Molmil](/molmil-images/mine/6ngn) | Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2018-12-21 | Release date: | 2019-03-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold. J. Med. Chem., 62, 2019
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6NGR
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![BU of 6ngr by Molmil](/molmil-images/mine/6ngr) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2018-12-21 | Release date: | 2019-03-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.819 Å) | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold. J. Med. Chem., 62, 2019
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5J8I
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![BU of 5j8i by Molmil](/molmil-images/mine/5j8i) | Crystal structure of TL11-113 bound to TAK1-TAB1 | Descriptor: | Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | Authors: | Gurbani, D, Westover, K.D. | Deposit date: | 2016-04-07 | Release date: | 2017-02-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.404 Å) | Cite: | Structure-guided development of covalent TAK1 inhibitors. Bioorg. Med. Chem., 25, 2017
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