3T0G
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![BU of 3t0g by Molmil](/molmil-images/mine/3t0g) | IspH:HMBPP (substrate) structure of the T167C mutant | Descriptor: | (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, FE3-S4 CLUSTER | Authors: | Span, I, Graewert, T, Bacher, A, Eisenreich, W, Groll, M. | Deposit date: | 2011-07-20 | Release date: | 2011-11-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structures of Mutant IspH Proteins Reveal a Rotation of the Substrate's Hydroxymethyl Group during Catalysis. J.Mol.Biol., 416, 2012
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3T0F
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![BU of 3t0f by Molmil](/molmil-images/mine/3t0f) | IspH:HMBPP (substrate) structure of the E126D mutant | Descriptor: | (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, FE3-S4 CLUSTER | Authors: | Span, I, Graewert, T, Bacher, A, Eisenreich, W, Groll, M. | Deposit date: | 2011-07-20 | Release date: | 2011-11-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structures of Mutant IspH Proteins Reveal a Rotation of the Substrate's Hydroxymethyl Group during Catalysis. J.Mol.Biol., 416, 2012
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3R8Z
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![BU of 3r8z by Molmil](/molmil-images/mine/3r8z) | CDK2 in complex with inhibitor RC-1-136 | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-4-yl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-24 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3R8U
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![BU of 3r8u by Molmil](/molmil-images/mine/3r8u) | CDK2 in complex with inhibitor RC-1-132 | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-24 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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7LX9
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![BU of 7lx9 by Molmil](/molmil-images/mine/7lx9) | T4 lysozyme mutant L99A | Descriptor: | (but-3-en-1-yl)benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Lysozyme | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | Deposit date: | 2021-03-03 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Energy penalties enhance flexible receptor docking in a model cavity. Proc.Natl.Acad.Sci.USA, 118, 2021
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3UE1
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![BU of 3ue1 by Molmil](/molmil-images/mine/3ue1) | Crystal strucuture of Acinetobacter baumanni PBP1A in complex with MC-1 | Descriptor: | (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro- 1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate, Penicillin-binding protein 1a | Authors: | Han, S. | Deposit date: | 2011-10-28 | Release date: | 2011-12-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics J.Am.Chem.Soc., 133, 2011
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3UJL
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![BU of 3ujl by Molmil](/molmil-images/mine/3ujl) | Crystal structure of abscisic acid bound PYL2 in complex with type 2C protein phosphatase ABI2 | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL2, MAGNESIUM ION, ... | Authors: | Zhou, X.E, Soon, F.-F, Ng, L.-M, Kovach, A, Tan, M.H.E, Suino-Powell, K.M, He, Y, Xu, Y, Brunzelle, J.S, Li, J, Melcher, K, Xu, H.E. | Deposit date: | 2011-11-07 | Release date: | 2012-02-15 | Last modified: | 2012-03-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular mimicry regulates ABA signaling by SnRK2 kinases and PP2C phosphatases. Science, 335, 2012
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3UP0
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![BU of 3up0 by Molmil](/molmil-images/mine/3up0) | Nuclear receptor DAF-12 from hookworm Ancylostoma ceylanicum in complex with (25S)-delta7-dafachronic acid | Descriptor: | (5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic acid, Nuclear receptor coactivator 2, aceDAF-12 | Authors: | Zhi, X, Zhou, X.E, Melcher, K, Motola, D.L, Gelmedin, V, Hawdon, J, Kliewer, S.A, Mangelsdorf, D.J, Xu, H.E. | Deposit date: | 2011-11-17 | Release date: | 2011-12-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural Conservation of Ligand Binding Reveals a Bile Acid-like Signaling Pathway in Nematodes. J.Biol.Chem., 287, 2012
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3SDD
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![BU of 3sdd by Molmil](/molmil-images/mine/3sdd) | |
7MK5
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![BU of 7mk5 by Molmil](/molmil-images/mine/7mk5) | Crystal structure of Escherichia coli ClpP covalently inhibited by clipibicyclene | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid, ACETATE ION, ... | Authors: | Culp, E.J, Sychantha, D, Hobson, C, Pawlowski, A.J, Prehna, G, Wright, G.D. | Deposit date: | 2021-04-21 | Release date: | 2022-02-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | ClpP inhibitors are produced by a widespread family of bacterial gene clusters. Nat Microbiol, 7, 2022
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7MPH
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![BU of 7mph by Molmil](/molmil-images/mine/7mph) | GRB2 SH2 Domain with Compound 7 | Descriptor: | (4-{(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-[(naphthalen-1-yl)methyl]-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl}phenyl)acetic acid, 1,2-ETHANEDIOL, Growth factor receptor-bound protein 2, ... | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-05-04 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis and structural characterization of a monocarboxylic inhibitor for GRB2 SH2 domain. Bioorg.Med.Chem.Lett., 51, 2021
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3SRB
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![BU of 3srb by Molmil](/molmil-images/mine/3srb) | Structure of Pseudomonas aeruginosa PvdQ bound to SMER28 | Descriptor: | 1,2-ETHANEDIOL, 6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine, Acyl-homoserine lactone acylase pvdQ, ... | Authors: | Gulick, A.M, Drake, E.J. | Deposit date: | 2011-07-07 | Release date: | 2011-09-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Characterization and High-Throughput Screening of Inhibitors of PvdQ, an NTN Hydrolase Involved in Pyoverdine Synthesis. Acs Chem.Biol., 6, 2011
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3TX9
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![BU of 3tx9 by Molmil](/molmil-images/mine/3tx9) | |
7MTX
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![BU of 7mtx by Molmil](/molmil-images/mine/7mtx) | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with IMP and the inhibitor P176 | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase, N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-ribopyranosylamine, ... | Authors: | Kim, Y, Maltseva, N, Makowska-Grzyska, M, Gu, M, Gollapalli, D, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-05-13 | Release date: | 2021-06-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from
Bacillus anthracis in the complex with IMP and the inhibitor P176 To Be Published
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7MC9
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![BU of 7mc9 by Molmil](/molmil-images/mine/7mc9) | X-RAY STRUCTURE OF PEDV PAPAIN-LIKE PROTEASE 2 bound to UB-PA | Descriptor: | 3C-like proteinase, Ubiquitin, ZINC ION, ... | Authors: | Durie, I.A, Dzimianski, J.V, Daczkowski, C.M, Pegan, S.D. | Deposit date: | 2021-04-01 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.099 Å) | Cite: | Structural insights into the interaction of papain-like protease 2 from the alphacoronavirus porcine epidemic diarrhea virus and ubiquitin Acta Cryst. D, 77, 2021
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7MGY
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![BU of 7mgy by Molmil](/molmil-images/mine/7mgy) | Sco GlgEI-V279S in complex with 4-alpha-glucoside of valienamine | Descriptor: | (1R,4S,5S,6R)-4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside, Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase 1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Jayasinghe, T.D, Ronning, D.R. | Deposit date: | 2021-04-13 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Stereoselective synthesis of a 4-⍺-glucoside of valienamine and its X-ray structure in complex with Streptomyces coelicolor GlgE1-V279S. Sci Rep, 11, 2021
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3UTC
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![BU of 3utc by Molmil](/molmil-images/mine/3utc) | Ec_IspH in complex with (E)-4-hydroxybut-3-enyl diphosphate | Descriptor: | (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER | Authors: | Span, I, Wang, K, Wang, W, Zhang, Y, Bacher, A, Eisenreich, W, Li, K, Schulz, C, Oldfield, E, Groll, M. | Deposit date: | 2011-11-25 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of acetylene hydratase activity of the iron-sulphur protein IspH. Nat Commun, 3, 2012
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3V50
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![BU of 3v50 by Molmil](/molmil-images/mine/3v50) | Complex of SHV S130G mutant beta-lactamase complexed to SA2-13 | Descriptor: | (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE, Beta-lactamase, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | Authors: | Wei, K, van den Akker, F. | Deposit date: | 2011-12-15 | Release date: | 2012-08-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | The importance of the trans-enamine intermediate as a beta-lactamase inhibition strategy probed in inhibitor-resistant SHV beta-lactamase variants. Chemmedchem, 7, 2012
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3SZO
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![BU of 3szo by Molmil](/molmil-images/mine/3szo) | IspH:HMBPP complex after 3 minutes X-ray pre-exposure | Descriptor: | (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER | Authors: | Span, I, Graewert, T, Bacher, A, Eisenreich, W, Groll, M. | Deposit date: | 2011-07-19 | Release date: | 2011-11-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structures of Mutant IspH Proteins Reveal a Rotation of the Substrate's Hydroxymethyl Group during Catalysis. J.Mol.Biol., 416, 2012
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3T0X
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![BU of 3t0x by Molmil](/molmil-images/mine/3t0x) | Fluorogen Activating Protein M8VLA4(S55P) in complex with dimethylindole red | Descriptor: | 1,2-ETHANEDIOL, 1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium, Immunoglobulin variable lambda domain M8VLA4(S55P), ... | Authors: | Stanfield, R, Senutovitch, N, Bhattacharyya, S, Rule, G, Wilson, I.A, Armitage, B, Waggoner, A.S, Berget, P. | Deposit date: | 2011-07-20 | Release date: | 2012-03-21 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | A variable light domain fluorogen activating protein homodimerizes to activate dimethylindole red. Biochemistry, 51, 2012
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3SP9
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![BU of 3sp9 by Molmil](/molmil-images/mine/3sp9) | Structural basis for iloprost as a dual PPARalpha/delta agonist | Descriptor: | (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid, Peroxisome proliferator-activated receptor delta | Authors: | Rong, H, Li, Y. | Deposit date: | 2011-07-01 | Release date: | 2011-07-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for iloprost as a dual peroxisome proliferator-activated receptor alpha/delta agonist. J.Biol.Chem., 286, 2011
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3VEH
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![BU of 3veh by Molmil](/molmil-images/mine/3veh) | Structure of a M. tuberculosis salicylate synthase, MbtI, in complex with an inhibitor methylAMT | Descriptor: | 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Bulloch, E.M, Chi, G, Manos-Turvey, A, Johnston, J.M, Baker, E.N, Payne, R.J, Lott, J.S, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2012-01-08 | Release date: | 2012-06-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis. Biochemistry, 51, 2012
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3U0P
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![BU of 3u0p by Molmil](/molmil-images/mine/3u0p) | Crystal structure of human CD1d-lysophosphatidylcholine | Descriptor: | (4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide, Antigen-presenting glycoprotein CD1d, Beta-2-microglobulin, ... | Authors: | Lopez-Sagaseta, J, Sibener, L.V, Adams, E.J. | Deposit date: | 2011-09-28 | Release date: | 2012-04-25 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Lysophospholipid presentation by CD1d and recognition by a human Natural Killer T-cell receptor. Embo J., 31, 2012
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3VRI
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![BU of 3vri by Molmil](/molmil-images/mine/3vri) | HLA-B*57:01-RVAQLENVYI in complex with abacavir | Descriptor: | 10-mer peptide, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | Authors: | Vivian, J.P, Illing, P.T, McCluskey, J, Rossjohn, J. | Deposit date: | 2012-04-11 | Release date: | 2012-05-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Immune self-reactivity triggered by drug-modified HLA-peptide repertoire Nature, 486, 2012
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3UWM
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![BU of 3uwm by Molmil](/molmil-images/mine/3uwm) | Ec_IspH in complex with 4-oxobutyl diphosphate (1302) | Descriptor: | (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, 4-oxobutyl trihydrogen diphosphate, ... | Authors: | Span, I, Wang, K, Wang, W, Zhang, Y, Bacher, A, Eisenreich, W, Schulz, C, Oldfield, E, Groll, M. | Deposit date: | 2011-12-02 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of acetylene hydratase activity of the iron-sulphur protein IspH. Nat Commun, 3, 2012
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