7SSM
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![BU of 7ssm by Molmil](/molmil-images/mine/7ssm) | Crystal structure of human STING R232 in complex with compound 11 | Descriptor: | 2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid, Stimulator of interferon genes protein | Authors: | Sack, J.S, Critton, D.A. | Deposit date: | 2021-11-11 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery of Non-Nucleotide Small-Molecule STING Agonists via Chemotype Hybridization. J.Med.Chem., 65, 2022
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7SZL
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![BU of 7szl by Molmil](/molmil-images/mine/7szl) | Crystal structure of the Toll/interleukin-1 receptor domain of human IL-1R10 (IL-1RAPL2) | Descriptor: | X-linked interleukin-1 receptor accessory protein-like 2 | Authors: | Nimma, S, Gu, W, Manik, M.K, Ve, T, Nanson, J.D, Kobe, B. | Deposit date: | 2021-11-28 | Release date: | 2022-02-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of the Toll/interleukin-1 receptor (TIR) domain of IL-1R10 provides structural insights into TIR domain signalling. Febs Lett., 596, 2022
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6NDL
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![BU of 6ndl by Molmil](/molmil-images/mine/6ndl) | Crystal structure of Staphylococcus aureus biotin protein ligase in complex with a sulfonamide inhibitor | Descriptor: | 1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]urea, Biotin Protein Ligase, GLYCEROL | Authors: | Marshall, A.C, Polyak, S.W, Bruning, J.B, Lee, K. | Deposit date: | 2018-12-13 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Sulfonamide-Based Inhibitors of Biotin Protein Ligase as New Antibiotic Leads. Acs Chem.Biol., 14, 2019
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6W0C
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![BU of 6w0c by Molmil](/molmil-images/mine/6w0c) | Open-gate KcsA soaked in 4 mM BaCl2 | Descriptor: | BARIUM ION, Fab Heavy Chain, Fab Light Chain, ... | Authors: | Rohaim, A, Gong, L, Li, J. | Deposit date: | 2020-02-29 | Release date: | 2020-07-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.556 Å) | Cite: | Open and Closed Structures of a Barium-Blocked Potassium Channel. J.Mol.Biol., 432, 2020
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5AEZ
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![BU of 5aez by Molmil](/molmil-images/mine/5aez) | |
6PYE
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![BU of 6pye by Molmil](/molmil-images/mine/6pye) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NR160 | Descriptor: | 1,2-ETHANEDIOL, Hdac6 protein, N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide, ... | Authors: | Osko, J.D, Christianson, D.W. | Deposit date: | 2019-07-29 | Release date: | 2020-07-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.480003 Å) | Cite: | Multicomponent Synthesis, Binding Mode, and Structure-Activity Relationship of Selective Histone Deacetylase 6 (HDAC6) Inhibitors with Bifurcated Capping Groups. J.Med.Chem., 63, 2020
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6BQU
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![BU of 6bqu by Molmil](/molmil-images/mine/6bqu) | Human GR (418-507) in complex with monomeric DNA binding site | Descriptor: | DNA (5'-D(P*AP*AP*GP*CP*TP*AP*GP*TP*AP*CP*AP*TP*TP*TP*GP*C)-3'), DNA (5'-D(P*TP*GP*CP*AP*AP*AP*TP*GP*TP*AP*CP*TP*AP*GP*CP*T)-3'), Glucocorticoid receptor, ... | Authors: | Pufall, M.A. | Deposit date: | 2017-11-28 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | General and sequence-specific roles for DNA in glucocorticoid receptor DNA-binding stoichiometry To Be Published
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6W0L
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![BU of 6w0l by Molmil](/molmil-images/mine/6w0l) | Henipavirus W protein interacts with 14-3-3 to modulate host gene expression | Descriptor: | 14-3-3 protein sigma, CALCIUM ION, Phosphorylated W peptide | Authors: | Edwards, M, Hoad, M, Tsimbalyuk, S, Menicucci, A, Messaoudi, I, Forwood, J, Basler, C. | Deposit date: | 2020-03-01 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Henipavirus W Proteins Interact with 14-3-3 To Modulate Host Gene Expression. J.Virol., 94, 2020
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6VSF
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![BU of 6vsf by Molmil](/molmil-images/mine/6vsf) | Mycobacterium tuberculosis dihydrofolate reductase in complex with 4-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-4-oxobutanoic acid(fragment 16) | Descriptor: | 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid, COBALT (II) ION, Dihydrofolate reductase, ... | Authors: | Ribeiro, J.A, Dias, M.V.B. | Deposit date: | 2020-02-11 | Release date: | 2020-07-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.012 Å) | Cite: | Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis. Acs Infect Dis., 6, 2020
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6W0S
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![BU of 6w0s by Molmil](/molmil-images/mine/6w0s) | Crystal structure of substrate free cytochrome P450 NasF5053 from Streptomyces sp. NRRL F-5053 | Descriptor: | BROMIDE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Luo, Z, Jia, X, Sun, C, Qu, X, Kobe, B. | Deposit date: | 2020-03-02 | Release date: | 2020-11-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Molecular basis of regio- and stereo-specificity in biosynthesis of bacterial heterodimeric diketopiperazines. Nat Commun, 11, 2020
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6Q26
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6BSF
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![BU of 6bsf by Molmil](/molmil-images/mine/6bsf) | Human GR (418-507) in complex with monomeric DNA binding site | Descriptor: | DNA (5'-D(P*AP*AP*GP*CP*TP*AP*GP*TP*AP*CP*AP*TP*TP*TP*GP*C)-3'), DNA (5'-D(P*TP*GP*CP*AP*AP*AP*TP*GP*TP*AP*CP*TP*AP*GP*CP*T)-3'), Glucocorticoid receptor, ... | Authors: | Pufall, M.A. | Deposit date: | 2017-12-02 | Release date: | 2018-12-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | General and sequence-specific roles for DNA in glucocorticoid receptor DNA-binding stoichiometry To Be Published
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6PZR
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![BU of 6pzr by Molmil](/molmil-images/mine/6pzr) | |
8DYZ
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7OUK
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![BU of 7ouk by Molmil](/molmil-images/mine/7ouk) | BDM88855 inhibitor bound to the transmembrane domain of AcrB | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, ... | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | Deposit date: | 2021-06-12 | Release date: | 2021-12-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps. Nat Commun, 13, 2022
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7XNE
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![BU of 7xne by Molmil](/molmil-images/mine/7xne) | Crystal structure of CBP bromodomain liganded with Y08284 | Descriptor: | CREB-binding protein, GLYCEROL, N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoranyl-5-[(1S)-1-oxidanylethyl]phenyl]-3-ethanoyl-7-methoxy-indolizine-1-carboxamide | Authors: | Xiang, Q, Wang, C, Wu, T, Zhang, C, Hu, Q, Luo, G, Hu, J, Zhuang, X, Zou, L, Shen, H, Wu, X, Zhang, Y, Kong, X, Xu, Y. | Deposit date: | 2022-04-28 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Design, Synthesis, and Biological Evaluation of 1-(Indolizin-3-yl)ethan-1-ones as CBP Bromodomain Inhibitors for the Treatment of Prostate Cancer. J.Med.Chem., 65, 2022
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6W47
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![BU of 6w47 by Molmil](/molmil-images/mine/6w47) | Peptoid-Containing Collagen Peptide | Descriptor: | 1,2-ETHANEDIOL, Collagen-like peptide | Authors: | Chenoweth, D.M, Melton, S.D. | Deposit date: | 2020-03-10 | Release date: | 2020-08-12 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Rules for the design of aza-glycine stabilized triple-helical collagen peptides. Chem Sci, 11, 2020
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6BU6
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![BU of 6bu6 by Molmil](/molmil-images/mine/6bu6) | Crystal Structure of the Human vaccinia-related kinase bound to a bis-difluorophenol-aminopyridine inhibitor | Descriptor: | 4,4'-(2-aminopyridine-3,5-diyl)bis(2,6-difluorophenol), CHLORIDE ION, GLYCEROL, ... | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Santiago, A.S, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | Deposit date: | 2017-12-08 | Release date: | 2017-12-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a bis-difluorophenol-aminopyridine inhibitor To Be Published
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7WUW
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![BU of 7wuw by Molmil](/molmil-images/mine/7wuw) | Crystal structure of AziU3/U2 from Streptomyces sahachiroi | Descriptor: | AziU2, AziU3, MAGNESIUM ION, ... | Authors: | Kurosawa, S, Yoshida, A, Tomita, T, Nishiyama, M. | Deposit date: | 2022-02-09 | Release date: | 2022-09-07 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Molecular Basis for Enzymatic Aziridine Formation via Sulfate Elimination. J.Am.Chem.Soc., 144, 2022
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5B08
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![BU of 5b08 by Molmil](/molmil-images/mine/5b08) | Polyketide cyclase OAC from Cannabis sativa | Descriptor: | 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: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.325 Å) | Cite: | Structural basis for olivetolic acid formation by a polyketide cyclase from Cannabis sativa Febs J., 283, 2016
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8QZD
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![BU of 8qzd by Molmil](/molmil-images/mine/8qzd) | Soluble epoxide hydrolase in complex with Epoxykinin | Descriptor: | 1,2-ETHANEDIOL, 2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-N-cycloheptyl-ethanamide, BROMIDE ION, ... | Authors: | Kumar, A, Ehrler, J.M.H, Ziegler, S, Doetsch, L, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-27 | Release date: | 2024-02-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of the sEH Inhibitor Epoxykynin as a Potent Kynurenine Pathway Modulator. J.Med.Chem., 67, 2024
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7X0E
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![BU of 7x0e by Molmil](/molmil-images/mine/7x0e) | Structure of Pseudomonas NRPS protein, AmbB-TC in apo form | Descriptor: | AMB antimetabolite synthase AmbB, N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]nonanamide | Authors: | ChuYuanKee, M, Bharath, S.R, Song, H. | Deposit date: | 2022-02-22 | Release date: | 2022-07-06 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural insights into the substrate-bound condensation domains of non-ribosomal peptide synthetase AmbB. Sci Rep, 12, 2022
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6PU3
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![BU of 6pu3 by Molmil](/molmil-images/mine/6pu3) | ABC transporter-associated periplasmic binding protein DppA from Helicobacter pylori | Descriptor: | Heme-binding protein A, SER-THR-SER-ALA | Authors: | Rahman, M.M, Machuca, M.A, Khan, M.F, Barlow, C.K, Schittenhelm, R.B, Roujeinikova, A. | Deposit date: | 2019-07-16 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular Basis of Unexpected Specificity of ABC Transporter-Associated Substrate-Binding Protein DppA from Helicobacter pylori. J.Bacteriol., 201, 2019
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7OUL
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![BU of 7oul by Molmil](/molmil-images/mine/7oul) | BDM88832 inhibitor bound to the transmembrane domain of AcrB-R971A | Descriptor: | (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, 1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine, ... | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | Deposit date: | 2021-06-12 | Release date: | 2021-12-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps. Nat Commun, 13, 2022
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6Q6V
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![BU of 6q6v by Molmil](/molmil-images/mine/6q6v) | |