1S5M
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![BU of 1s5m by Molmil](/molmil-images/mine/1s5m) | Xylose Isomerase in Substrate and Inhibitor Michaelis States: Atomic Resolution Studies of a Metal-Mediated Hydride Shift | Descriptor: | MANGANESE (II) ION, SODIUM ION, Xylose isomerase, ... | Authors: | Fenn, T.D, Ringe, D, Petsko, G.A. | Deposit date: | 2004-01-21 | Release date: | 2004-02-10 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Xylose isomerase in substrate and inhibitor michaelis States: atomic resolution studies of a metal-mediated hydride shift(,). Biochemistry, 43, 2004
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5MNM
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5MOR
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![BU of 5mor by Molmil](/molmil-images/mine/5mor) | Joint X-ray/neutron structure of cationic trypsin in complex with benzylamine | Descriptor: | (phenylmethyl)azanium, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2018-02-28 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (0.98 Å), X-RAY DIFFRACTION | Cite: | Joint X-ray/neutron structure of cationic trypsin in complex with benzylamine to be published
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6T81
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![BU of 6t81 by Molmil](/molmil-images/mine/6t81) | Human Carbonic anhydrase II bound by 2-Naphthalenesulfonamide. | Descriptor: | AZIDE ION, BICINE, SODIUM ION, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-10-23 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
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3WBO
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![BU of 3wbo by Molmil](/molmil-images/mine/3wbo) | |
4YEO
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![BU of 4yeo by Molmil](/molmil-images/mine/4yeo) | Triclinic HEWL co-crystallised with cisplatin, studied at a data collection temperature of 150K - new refinement | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Cisplatin, ... | Authors: | Shabalin, I.G, Dauter, Z, Jaskolski, M, Minor, W, Wlodawer, A. | Deposit date: | 2015-02-24 | Release date: | 2015-03-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Crystallography and chemistry should always go together: a cautionary tale of protein complexes with cisplatin and carboplatin. Acta Crystallogr.,Sect.D, 71, 2015
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6TN1
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![BU of 6tn1 by Molmil](/molmil-images/mine/6tn1) | Unliganded Crystal Structure of Recombinant GBA | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, FORMIC ACID, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2019-12-05 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | A baculoviral system for the production of human beta-glucocerebrosidase enables atomic resolution analysis. Acta Crystallogr D Struct Biol, 76, 2020
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7PMT
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![BU of 7pmt by Molmil](/molmil-images/mine/7pmt) | Human Cyclophilin D in complex with N-[(5-ethyl-4-oxo-1,2,3,4,5,6- hexahydro-1,5-benzodiazocin-8-yl)methyl]-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide | Descriptor: | DIMETHYL SULFOXIDE, Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ... | Authors: | Silva, D.O, Graedler, U, Bandeiras, T.M. | Deposit date: | 2021-09-02 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Human Cyclophilin D in complex with N-[(4-aminophenyl)methyl]-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide To Be Published
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2NLS
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8RC7
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1IXH
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5NFK
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2ZPM
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7G1L
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![BU of 7g1l by Molmil](/molmil-images/mine/7g1l) | Crystal Structure of human FABP4 in complex with 6-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-1,2,4-triazin-5-ol | Descriptor: | 6-[(2H-1,3-benzodioxol-5-yl)methyl]-3-sulfanyl-1,2,4-triazin-5-ol, FORMIC ACID, Fatty acid-binding protein, ... | Authors: | Ehler, A, Benz, J, Obst, U, Rudolph, M.G. | Deposit date: | 2023-04-27 | Release date: | 2023-06-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Crystal Structure of a human FABP4 complex To be published
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4F1U
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![BU of 4f1u by Molmil](/molmil-images/mine/4f1u) | Subatomic resolution structure of a high affinity periplasmic phosphate-binding protein (PfluDING) bound with phosphate at pH 4.5 | Descriptor: | 1,2-ETHANEDIOL, HYDROGENPHOSPHATE ION, Putative alkaline phosphatase, ... | Authors: | Liebschner, D, Elias, M, Tawfik, D.S, Moniot, S, Fournier, B, Scott, K, Jelsch, C, Guillot, B, Lecomte, C, Chabriere, E. | Deposit date: | 2012-05-07 | Release date: | 2012-05-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | The molecular basis of phosphate discrimination in arsenate-rich environments. Nature, 491, 2012
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5ZIO
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![BU of 5zio by Molmil](/molmil-images/mine/5zio) | Crystal structure of NDM-1 in complex with L-captopril | Descriptor: | L-CAPTOPRIL, Metallo-beta-lactamase type 2, ZINC ION | Authors: | Zhang, H, Hao, Q. | Deposit date: | 2018-03-16 | Release date: | 2019-03-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors Bioorg.Med.Chem., 29, 2020
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1YLJ
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![BU of 1ylj by Molmil](/molmil-images/mine/1ylj) | Atomic resolution structure of CTX-M-9 beta-lactamase | Descriptor: | SULFATE ION, beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose, beta-lactamase CTX-M-9a | Authors: | Chen, Y, Delmas, J, Sirot, J, Shoichet, B, Bonnet, R. | Deposit date: | 2005-01-19 | Release date: | 2005-04-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Atomic Resolution Structures of CTX-M beta-Lactamases: Extended Spectrum Activities from Increased Mobility and Decreased Stability. J.Mol.Biol., 348, 2005
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2V8T
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![BU of 2v8t by Molmil](/molmil-images/mine/2v8t) | Crystal structure of Mn catalase from Thermus Thermophilus complexed with chloride | Descriptor: | CHLORIDE ION, LITHIUM ION, MANGANESE (II) ION, ... | Authors: | Antonyuk, S.V, Barynin, V.V, Vaguine, A.A, Melik-Adamyan, W.R, Popov, A.N, Lamsin, V.S, Harrison, P.M, Artymiuk, P.J. | Deposit date: | 2007-08-14 | Release date: | 2007-09-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Three-Dimentional Structure of the Enzyme Dimanganese Catalase from Thermus Thermophilus at 1 Angstrom Resolution Crystallogr.Rep.(Transl. Kristallografiya), 45, 2000
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7XFA
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![BU of 7xfa by Molmil](/molmil-images/mine/7xfa) | Structure of human Galectin-3 CRD in complex with monosaccharide inhibitor | Descriptor: | (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | Authors: | Shukla, J, Raman, S, Ghosh, K. | Deposit date: | 2022-04-01 | Release date: | 2022-10-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Identification of Monosaccharide Derivatives as Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3. J.Med.Chem., 65, 2022
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5RDA
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![BU of 5rda by Molmil](/molmil-images/mine/5rda) | PanDDA analysis group deposition -- Endothiapepsin ground state model 32 | Descriptor: | Endothiapepsin | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | Deposit date: | 2020-03-24 | Release date: | 2020-06-03 | Last modified: | 2020-06-17 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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1GVT
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![BU of 1gvt by Molmil](/molmil-images/mine/1gvt) | Endothiapepsin complex with CP-80,794 | Descriptor: | ENDOTHIAPEPSIN, N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide, SULFATE ION | Authors: | Coates, L, Erskine, P.T, Crump, M.P, Wood, S.P, Cooper, J.B. | Deposit date: | 2002-02-27 | Release date: | 2002-07-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes: Implications for the Aspartic Proteinase Mechanism J.Mol.Biol., 318, 2002
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4AWT
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6K9J
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5RC3
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![BU of 5rc3 by Molmil](/molmil-images/mine/5rc3) | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F03a | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | Deposit date: | 2020-03-24 | Release date: | 2020-06-03 | Last modified: | 2020-06-17 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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6Z7I
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![BU of 6z7i by Molmil](/molmil-images/mine/6z7i) | Crystal structure of CTX-M-15 E166Q mutant apoenzyme | Descriptor: | Beta-lactamase, GLYCEROL, SULFATE ION | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | Deposit date: | 2020-05-31 | Release date: | 2021-06-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Penicillanic Acid Sulfones Inactivate the Extended-Spectrum beta-Lactamase CTX-M-15 through Formation of a Serine-Lysine Cross-Link: an Alternative Mechanism of beta-Lactamase Inhibition. Mbio, 2022
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