8PWN
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![BU of 8pwn by Molmil](/molmil-images/mine/8pwn) | Structure of A2A adenosine receptor A2AR-StaR2-bRIL, solved at wavelength 2.75 A | Descriptor: | Adenosine receptor A2a,Soluble cytochrome b562, CHOLESTEROL, OLEIC ACID, ... | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Romano, M, Moraes, I, Wagner, A. | Deposit date: | 2023-07-20 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths. Commun Chem, 6, 2023
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8PX0
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![BU of 8px0 by Molmil](/molmil-images/mine/8px0) | Structure of ribonuclease A, solved at wavelength 2.75 A | Descriptor: | L-URIDINE-5'-MONOPHOSPHATE, Ribonuclease pancreatic | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Romano, M, Beis, K, Wagner, A. | Deposit date: | 2023-07-22 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths. Commun Chem, 6, 2023
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8PXG
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![BU of 8pxg by Molmil](/molmil-images/mine/8pxg) | Structure of Streptactin, solved at wavelength 2.75 A | Descriptor: | CHLORIDE ION, GLYCEROL, Streptavidin | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Vecchia, L, Jones, E.Y, Wagner, A. | Deposit date: | 2023-07-23 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths. Commun Chem, 6, 2023
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8PXK
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![BU of 8pxk by Molmil](/molmil-images/mine/8pxk) | Structure of NADH-DEPENDENT FERREDOXIN REDUCTASE, BPHA4, solved at wavelength 5.76 A | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin reductase | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Senda, M, Matsugaki, N, Kawano, Y, Wagner, A. | Deposit date: | 2023-07-23 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.77 Å) | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths. Commun Chem, 6, 2023
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8PXH
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![BU of 8pxh by Molmil](/molmil-images/mine/8pxh) | Structure of TauA from E. coli, solved at wavelength 2.375 A | Descriptor: | 2-AMINOETHANESULFONIC ACID, IODIDE ION, Taurine ABC transporter substrate-binding protein | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Qu, F, Beis, K, Wagner, A. | Deposit date: | 2023-07-23 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths. Commun Chem, 6, 2023
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8PX1
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![BU of 8px1 by Molmil](/molmil-images/mine/8px1) | Structure of salmonella effector SseK3, solved at wavelength 2.75 A | Descriptor: | Non-LEE encoded effector protein NleB | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C.M, Esposito, D, Rittinger, K, Wagner, A. | Deposit date: | 2023-07-22 | Release date: | 2023-10-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths. Commun Chem, 6, 2023
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8PX7
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![BU of 8px7 by Molmil](/molmil-images/mine/8px7) | Structure of Bacterial Multidrug Efflux transporter AcrB, solved at wavelength 3.02 A | Descriptor: | Multidrug efflux pump subunit AcrB | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Qu, F, Beis, K, Wagner, A. | Deposit date: | 2023-07-22 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths. Commun Chem, 6, 2023
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8PZ5
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![BU of 8pz5 by Molmil](/molmil-images/mine/8pz5) | Structure of ThcOx, solved at wavelength 3.099 A | Descriptor: | FLAVIN MONONUCLEOTIDE, SagB-type dehydrogenase domain protein | Authors: | Duman, R, El Omari, K, Mykhaylyk, V, Orr, C, Wagner, A. | Deposit date: | 2023-07-27 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths. Commun Chem, 6, 2023
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8PYZ
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![BU of 8pyz by Molmil](/molmil-images/mine/8pyz) | Structure of Ompk36GD from Klebsiella pneumonia, solved at wavelength 4.13 A | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, LAURYL DIMETHYLAMINE-N-OXIDE, OmpK36 | Authors: | Duman, R, El Omari, K, Mykhaylyk, V, Orr, C, Kwong, H, Beis, K, Wagner, A. | Deposit date: | 2023-07-26 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths. Commun Chem, 6, 2023
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5M1M
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5NTK
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![BU of 5ntk by Molmil](/molmil-images/mine/5ntk) | Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds | Descriptor: | Nuclear receptor ROR-gamma, [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate | Authors: | Kallen, J. | Deposit date: | 2017-04-28 | Release date: | 2017-06-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds. ChemMedChem, 12, 2017
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5NTI
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5NTN
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![BU of 5ntn by Molmil](/molmil-images/mine/5ntn) | Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds | Descriptor: | (5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione, Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1 | Authors: | Kallen, J. | Deposit date: | 2017-04-28 | Release date: | 2017-06-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds. ChemMedChem, 12, 2017
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4ICC
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![BU of 4icc by Molmil](/molmil-images/mine/4icc) | Crystal structure of human AKR1B10 complexed with NADP+ and JF0064 | Descriptor: | 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Porte, S, de Lera, A.R, Martin, M.J, de la Fuente, J.A, Klebe, G, Farres, J, Pares, X, Podjarny, A. | Deposit date: | 2012-12-10 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.752 Å) | Cite: | Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design. Acta Crystallogr.,Sect.D, 70, 2014
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6BSL
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![BU of 6bsl by Molmil](/molmil-images/mine/6bsl) | BMP1 complexed with a reverse hydroxymate - compound 22 | Descriptor: | 1,2-ETHANEDIOL, Bone morphogenetic protein 1, N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid, ... | Authors: | Gampe, R, Shewchuk, L. | Deposit date: | 2017-12-04 | Release date: | 2018-08-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1. ACS Med Chem Lett, 9, 2018
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6BTP
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![BU of 6btp by Molmil](/molmil-images/mine/6btp) | BMP1 complexed with a hydroxamate | Descriptor: | (1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide, Bone morphogenetic protein 1, THIOCYANATE ION, ... | Authors: | Gampe, R, Shewchuk, L. | Deposit date: | 2017-12-07 | Release date: | 2018-08-08 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1. ACS Med Chem Lett, 9, 2018
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1PPG
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![BU of 1ppg by Molmil](/molmil-images/mine/1ppg) | The refined 2.3 angstroms crystal structure of human leukocyte elastase in a complex with a valine chloromethyl ketone inhibitor | Descriptor: | HUMAN LEUKOCYTE ELASTASE, MEO-SUCCINYL-ALA-ALA-PRO-VAL CHLOROMETHYLKETONE, alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-2)-beta-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Bode, W, Wei, A-Z. | Deposit date: | 1991-10-24 | Release date: | 1994-01-31 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The refined 2.3 A crystal structure of human leukocyte elastase in a complex with a valine chloromethyl ketone inhibitor. FEBS Lett., 234, 1988
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6MBZ
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![BU of 6mbz by Molmil](/molmil-images/mine/6mbz) | Structure of Transcription Factor | Descriptor: | Signal transducer and activator of transcription 5B | Authors: | Seo, H.-S, Dhe-Paganon, S. | Deposit date: | 2018-08-30 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.21 Å) | Cite: | Structural and functional consequences of the STAT5BN642Hdriver mutation. Nat Commun, 10, 2019
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6DXL
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![BU of 6dxl by Molmil](/molmil-images/mine/6dxl) | Linked amidobenzimidazole STING agonist | Descriptor: | 1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}, CALCIUM ION, Stimulator of interferon protein | Authors: | Concha, N.O. | Deposit date: | 2018-06-29 | Release date: | 2018-11-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Design of amidobenzimidazole STING receptor agonists with systemic activity. Nature, 564, 2018
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6DXG
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![BU of 6dxg by Molmil](/molmil-images/mine/6dxg) | amidobenzimidazole (ABZI) STING agonists | Descriptor: | 2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide, CALCIUM ION, Stimulator of interferon protein | Authors: | Concha, N.O. | Deposit date: | 2018-06-28 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.905 Å) | Cite: | Design of amidobenzimidazole STING receptor agonists with systemic activity. Nature, 564, 2018
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6ODH
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![BU of 6odh by Molmil](/molmil-images/mine/6odh) | BH3 domain swapped dimer of a BAK fragment | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Bcl-2 homologous antagonist/killer, DI(HYDROXYETHYL)ETHER, ... | Authors: | Liu, L.-K. | Deposit date: | 2019-03-26 | Release date: | 2020-10-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A BAK fragment that binds mitochondrial lipids and releases cytochrome c To Be Published
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3EB4
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![BU of 3eb4 by Molmil](/molmil-images/mine/3eb4) | Voltage-dependent K+ channel beta subunit (I211R) in complex with cortisone | Descriptor: | 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Voltage-gated potassium channel subunit beta-2 | Authors: | Pan, Y, Weng, J, Kabaleeswaran, V, Li, H, Cao, Y, Bhosle, R.C, Zhou, M. | Deposit date: | 2008-08-26 | Release date: | 2008-09-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Cortisone dissociates the Shaker family K+ channels from their beta subunits. Nat.Chem.Biol., 4, 2008
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6P2B
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![BU of 6p2b by Molmil](/molmil-images/mine/6p2b) | Tethered PXR-LBD/SRC-1p bound to Garcinoic Acid | Descriptor: | (2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid, DIMETHYL SULFOXIDE, Nuclear receptor subfamily 1 group I member 2 | Authors: | Walton, W.G, Pellock, S.J, Redinbo, M.R. | Deposit date: | 2019-05-21 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Garcinoic Acid Is a Natural and Selective Agonist of Pregnane X Receptor. J.Med.Chem., 63, 2020
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6PLG
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![BU of 6plg by Molmil](/molmil-images/mine/6plg) | Crystal structure of human PHGDH complexed with Compound 15 | Descriptor: | (2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid, D-3-phosphoglycerate dehydrogenase, D-MALATE | Authors: | Olland, A, Lakshminarasimhan, D, White, A, Suto, R.K. | Deposit date: | 2019-06-30 | Release date: | 2019-07-24 | Last modified: | 2019-09-04 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorg.Med.Chem.Lett., 29, 2019
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6P04
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![BU of 6p04 by Molmil](/molmil-images/mine/6p04) | |