6Q5N
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![BU of 6q5n by Molmil](/molmil-images/mine/6q5n) | Crystal structure of a CC-Hex mutant that forms a parallel six-helix coiled coil CC-Hex*-L24Nle | Descriptor: | 1,4-DIETHYLENE DIOXIDE, CC-Hex*-L24Nle, GLYCEROL | Authors: | Wood, C.W, Beesley, J.L, Rhys, G.G, Brady, R.L, Woolfson, D.N. | Deposit date: | 2018-12-09 | Release date: | 2019-05-22 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles. J.Am.Chem.Soc., 141, 2019
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6NH6
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![BU of 6nh6 by Molmil](/molmil-images/mine/6nh6) | Structure of the human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,6-difluorophenethyl)-4-methylpyridin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine, ... | Authors: | Chreifi, G, Li, H, Poulos, T.L. | Deposit date: | 2018-12-21 | Release date: | 2019-03-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.189 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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7TSB
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![BU of 7tsb by Molmil](/molmil-images/mine/7tsb) | Structure of rat neuronal nitric oxide synthase R349A heme domain in complex with 4-methyl-6-(3-(methylamino)prop-1-yn-1-yl)pyridin-2-amine | Descriptor: | 4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8177 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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8CCD
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![BU of 8ccd by Molmil](/molmil-images/mine/8ccd) | The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid | Descriptor: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Meyners, C, Knaup, F.H, Walz, C.M, Hausch, F. | Deposit date: | 2023-01-27 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51. J.Med.Chem., 66, 2023
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7TSH
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![BU of 7tsh by Molmil](/molmil-images/mine/7tsh) | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(methylamino)propyl)pyridin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.145 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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6Q6L
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![BU of 6q6l by Molmil](/molmil-images/mine/6q6l) | Crystal structure of recombinant human beta-glucocerebrosidase in complex with adamantyl-cyclophellitol inhibitor (ME656) | Descriptor: | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[3-(1-adamantylmethoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2018-12-11 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Functionalized Cyclophellitols Are Selective Glucocerebrosidase Inhibitors and Induce a Bona Fide Neuropathic Gaucher Model in Zebrafish. J.Am.Chem.Soc., 141, 2019
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6NSO
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![BU of 6nso by Molmil](/molmil-images/mine/6nso) | An Unexpected Intermediate in the Reaction Catalyzed by Quinolinate Synthase | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, IRON/SULFUR CLUSTER, Quinolinate synthase A | Authors: | Esakova, O.A, Grove, T.L, Silakov, A, Yennawar, N.H, Booker, S.J. | Deposit date: | 2019-01-25 | Release date: | 2019-10-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | An Unexpected Species Determined by X-ray Crystallography that May Represent an Intermediate in the Reaction Catalyzed by Quinolinate Synthase. J.Am.Chem.Soc., 141, 2019
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8CCF
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![BU of 8ccf by Molmil](/molmil-images/mine/8ccf) | The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)pent-4-enoyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid | Descriptor: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)pent-4-enoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Meyners, C, Knaup, F.H, Walz, C.M, Hausch, F. | Deposit date: | 2023-01-27 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51. J.Med.Chem., 66, 2023
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8PWD
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![BU of 8pwd by Molmil](/molmil-images/mine/8pwd) | Crystal structure of VDR in complex Des-C-Ring and Aromatic-D-Ring analog 3c | Descriptor: | (1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | Authors: | Rochel, N. | Deposit date: | 2023-07-20 | Release date: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Novel Des-C-Ring and Aromatic-D-Ring analogs Acting as Potent Agonists of the Vitamin D Receptor (VDR) To Be Published
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6NJ0
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![BU of 6nj0 by Molmil](/molmil-images/mine/6nj0) | Wild-type E. coli MenE with bound m phenylether-linked analogue of OSB-AMS | Descriptor: | 2-succinylbenzoate--CoA ligase, 5'-O-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine | Authors: | Si, Y, Yin, Y, French, J.B, Tonge, P.J. | Deposit date: | 2019-01-02 | Release date: | 2019-04-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Non-Acyl Sulfamate Inhibitors of the Adenylate-Forming Enzyme MenE. Biochemistry, 58, 2019
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6VL3
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![BU of 6vl3 by Molmil](/molmil-images/mine/6vl3) | The crystal structure of the 2009 H1N1 PA endonuclease mutant I38T in complex with SJ000986436 | Descriptor: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Slavish, P.J, Jayaraman, S, Rankovic, Z, White, S.W. | Deposit date: | 2020-01-22 | Release date: | 2021-02-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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7TS3
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![BU of 7ts3 by Molmil](/molmil-images/mine/7ts3) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.099 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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6NJ6
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6VJH
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![BU of 6vjh by Molmil](/molmil-images/mine/6vjh) | The crystal structure of the 2009 H1N1/California PA endonuclease wild type in complex with SJ000986192 | Descriptor: | 2-[2-[(cyclohexylmethyl-$l^{3}-oxidanyl)carbonylamino]propan-2-yl]-~{N}-[2-(5-methoxy-4-oxidanyl-cyclohexa-1,3,5-trien-1-yl)ethyl]-5-oxidanyl-6-oxidanylidene-pyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W. | Deposit date: | 2020-01-16 | Release date: | 2021-02-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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5B0E
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![BU of 5b0e by Molmil](/molmil-images/mine/5b0e) | Polyketide cyclase OAC from Cannabis sativa, V59M mutant | Descriptor: | GLYCEROL, Olivetolic acid cyclase | Authors: | Yang, X, Matsui, T, Mori, T, Abe, I, Morita, H. | Deposit date: | 2015-10-28 | Release date: | 2016-01-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.603 Å) | Cite: | Structural basis for olivetolic acid formation by a polyketide cyclase from Cannabis sativa Febs J., 283, 2016
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8C0I
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![BU of 8c0i by Molmil](/molmil-images/mine/8c0i) | Structure of E. coli Class 2 L-asparaginase EcAIII, mutant M200L (acyl-enzyme intermediate) | Descriptor: | CHLORIDE ION, Isoaspartyl peptidase subunit alpha, Isoaspartyl peptidase subunit beta, ... | Authors: | Sciuk, A, Jaskolski, M, Loch, J.I. | Deposit date: | 2022-12-16 | Release date: | 2023-05-03 | Last modified: | 2023-06-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The effects of nature-inspired amino acid substitutions on structural and biochemical properties of the E. coli L-asparaginase EcAIII. Protein Sci., 32, 2023
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6Q7E
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![BU of 6q7e by Molmil](/molmil-images/mine/6q7e) | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL14 | Descriptor: | 3-[[4-imidazol-1-yl-6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2 | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | Deposit date: | 2018-12-13 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.059 Å) | Cite: | Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity To Be Published
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6VIV
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![BU of 6viv by Molmil](/molmil-images/mine/6viv) | The crystal structure of the 2009 H1N1 PA endonuclease mutant I38T in complex with SJ000986192 | Descriptor: | 2-[2-[(cyclohexylmethyl-$l^{3}-oxidanyl)carbonylamino]propan-2-yl]-~{N}-[2-(5-methoxy-4-oxidanyl-cyclohexa-1,3,5-trien-1-yl)ethyl]-5-oxidanyl-6-oxidanylidene-pyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W. | Deposit date: | 2020-01-14 | Release date: | 2021-02-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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6Q2V
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8CCH
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![BU of 8cch by Molmil](/molmil-images/mine/8cch) | The Fk1 domain of FKBP51 in complex with 2-(3-((1R)-1-(((2S)-1-(2-cyclohexyl-2-(thiophen-2-yl)acetyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid | Descriptor: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-thiophen-2-yl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Meyners, C, Knaup, F.H, Walz, C.M, Hausch, F. | Deposit date: | 2023-01-27 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51. J.Med.Chem., 66, 2023
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6AW5
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![BU of 6aw5 by Molmil](/molmil-images/mine/6aw5) | 1.90A resolution structure of catechol O-methyltransferase (COMT) L136M (hexagonal form) from Nannospalax galili | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, GLYCEROL, ... | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | Deposit date: | 2017-09-05 | Release date: | 2018-09-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution To be published
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8Q26
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![BU of 8q26 by Molmil](/molmil-images/mine/8q26) | |
6AXW
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![BU of 6axw by Molmil](/molmil-images/mine/6axw) | |
6VR0
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![BU of 6vr0 by Molmil](/molmil-images/mine/6vr0) | Agrobacterium Tumefaciens ADP-glucose pyrophosphorylase W106A | Descriptor: | GLYCEROL, Glucose-1-phosphate adenylyltransferase, SULFATE ION | Authors: | Mascarenhas, R.N, Liu, D, Ballicora, M, Iglesias, A, Asencion, M, Figueroa, C. | Deposit date: | 2020-02-06 | Release date: | 2021-02-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Agrobacterium Tumefaciens ADP-glucose pyrophosphorylase W106A To Be Published
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6AYR
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![BU of 6ayr by Molmil](/molmil-images/mine/6ayr) | Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with butylthio-DADMe-Immucillin-A | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol, 1,2-ETHANEDIOL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | Authors: | Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2017-09-08 | Release date: | 2018-09-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Transition-State Analogues of Campylobacter jejuni 5'-Methylthioadenosine Nucleosidase. ACS Chem. Biol., 13, 2018
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