1H4M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1h4m by Molmil](/molmil-images/mine/1h4m) | Sulfurtransferase from Azotobacter vinelandii in complex with phosphate | Descriptor: | 1,2-ETHANEDIOL, PUTATIVE THIOSULFATE SULFURTRANSFERASE | Authors: | Bordo, D, Forlani, F, Spallarossa, A, Colnaghi, R, Carpen, A, Pagani, S, Bolognesi, M. | Deposit date: | 2001-05-11 | Release date: | 2002-05-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Persulfurated Cysteine Promotes Active Site Reactivity in Azotobacter Vinelandii Rhodanse Biol.Chem., 382, 2001
|
|
5WG8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wg8 by Molmil](/molmil-images/mine/5wg8) | Structure of PP5C with LB-100; 7-oxabicyclo[2.2.1]heptane-2,3-dicarbonyl moiety modeled in the density | Descriptor: | (1S,2R,3S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid, (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | Authors: | D'Arcy, B.M, Swingle, M.R, Honkanen, R.E, Prakash, A. | Deposit date: | 2017-07-13 | Release date: | 2018-07-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | The Antitumor Drug LB-100 Is a Catalytic Inhibitor of Protein Phosphatase 2A (PPP2CA) and 5 (PPP5C) Coordinating with the Active-Site Catalytic Metals in PPP5C. Mol. Cancer Ther., 18, 2019
|
|
6TVO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tvo by Molmil](/molmil-images/mine/6tvo) | Human CRM1-RanGTP in complex with Leptomycin B | Descriptor: | Exportin-1, GTP-binding nuclear protein Ran, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Shaikhqasem, A, Ficner, R. | Deposit date: | 2020-01-10 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.201 Å) | Cite: | Characterization of Inhibition Reveals Distinctive Properties for Human andSaccharomyces cerevisiaeCRM1. J.Med.Chem., 63, 2020
|
|
5DVP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dvp by Molmil](/molmil-images/mine/5dvp) | Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with Doripenem adduct | Descriptor: | (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid, L,D-transpeptidase 2, PHOSPHONOACETALDEHYDE, ... | Authors: | Kumar, P, Lamichhane, G. | Deposit date: | 2015-09-21 | Release date: | 2016-09-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Non-classical transpeptidases yield insight into new antibacterials. Nat. Chem. Biol., 13, 2017
|
|
5E1G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5e1g by Molmil](/molmil-images/mine/5e1g) | Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T208 | Descriptor: | (2~{S},3~{R},4~{R})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, L,D-transpeptidase 2 | Authors: | Kumar, P, Lamichhane, G, Ginell, S.L. | Deposit date: | 2015-09-29 | Release date: | 2016-10-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.852 Å) | Cite: | Non-classical transpeptidases yield insight into new antibacterials. Nat. Chem. Biol., 13, 2017
|
|
5E4R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5e4r by Molmil](/molmil-images/mine/5e4r) | Crystal structure of domain-duplicated synthetic class II ketol-acid reductoisomerase 2Ia_KARI-DD | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Ketol-acid reductoisomerase, ... | Authors: | Cahn, J.K.B, Brinkmann-Chen, S, Buller, A.R, Arnold, F.H. | Deposit date: | 2015-10-07 | Release date: | 2015-12-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Artificial domain duplication replicates evolutionary history of ketol-acid reductoisomerases. Protein Sci., 25, 2016
|
|
5KJE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kje by Molmil](/molmil-images/mine/5kje) | F322L horse liver alcohol dehydrogenase complexed with NAD+ and pentafluorobenzyl alcohol | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, Alcohol dehydrogenase E chain, ... | Authors: | Plapp, B.V. | Deposit date: | 2016-06-18 | Release date: | 2016-07-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Contribution of buried distal amino acid residues in horse liver alcohol dehydrogenase to structure and catalysis. Protein Sci., 27, 2018
|
|
5DZP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dzp by Molmil](/molmil-images/mine/5dzp) | Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T206 in conformation B | Descriptor: | (2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid, L,D-transpeptidase 2 | Authors: | Kumar, P, Ginell, S.L, Lamichhane, G. | Deposit date: | 2015-09-25 | Release date: | 2016-10-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Non-classical transpeptidases yield insight into new antibacterials. Nat. Chem. Biol., 13, 2017
|
|
5KMT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kmt by Molmil](/molmil-images/mine/5kmt) | CTX-M9 mutant L48A | Descriptor: | Beta-lactamase, PHOSPHATE ION, POTASSIUM ION | Authors: | Latallo, M.J, Faham, S, Kasson, P.M. | Deposit date: | 2016-06-27 | Release date: | 2017-08-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Predicting allosteric mutants that increase activity of a major antibiotic resistance enzyme. Chem Sci, 8, 2017
|
|
7Q1Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q1z by Molmil](/molmil-images/mine/7q1z) | Structure of formaldehyde cross-linked SARS-CoV-2 S glycoprotein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Sulbaran, G, Effantin, G, Schoehn, G, Weissenhorn, W. | Deposit date: | 2021-10-22 | Release date: | 2022-03-09 | Last modified: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Immunization with synthetic SARS-CoV-2 S glycoprotein virus-like particles protects macaques from infection. Cell Rep Med, 3, 2022
|
|
5PRC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5prc by Molmil](/molmil-images/mine/5prc) | PHOTOSYNTHETIC REACTION CENTER FROM RHODOPSEUDOMONAS VIRIDIS (ATRAZINE COMPLEX) | Descriptor: | 15-cis-1,2-dihydroneurosporene, 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE, BACTERIOCHLOROPHYLL B, ... | Authors: | Lancaster, C.R.D, Michel, H. | Deposit date: | 1997-08-01 | Release date: | 1999-04-06 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Refined crystal structures of reaction centres from Rhodopseudomonas viridis in complexes with the herbicide atrazine and two chiral atrazine derivatives also lead to a new model of the bound carotenoid. J.Mol.Biol., 286, 1999
|
|
5XHN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xhn by Molmil](/molmil-images/mine/5xhn) | Crystal structure of Frog M-ferritin K104E mutant | Descriptor: | CHLORIDE ION, Ferritin, middle subunit, ... | Authors: | Jagdev, M.K, Vasudevan, D. | Deposit date: | 2017-04-21 | Release date: | 2017-08-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Surface charge dependent separation of modified and hybrid ferritin in native PAGE: Impact of lysine 104 Biochim. Biophys. Acta, 1865, 2017
|
|
5L34
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l34 by Molmil](/molmil-images/mine/5l34) | |
6U2X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6u2x by Molmil](/molmil-images/mine/6u2x) | Structure of ALDH7A1 mutant E399G complexed with NAD | Descriptor: | Alpha-aminoadipic semialdehyde dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Tanner, J.J, Korasick, D.A, Laciak, A.R. | Deposit date: | 2019-08-20 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural analysis of pathogenic mutations targeting Glu427 of ALDH7A1, the hot spot residue of pyridoxine-dependent epilepsy. J. Inherit. Metab. Dis., 43, 2020
|
|
5XHM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xhm by Molmil](/molmil-images/mine/5xhm) | Crystal structure of Frog M-ferritin D40A mutant | Descriptor: | CHLORIDE ION, Ferritin, middle subunit, ... | Authors: | Jagdev, M.K, Vasudevan, D. | Deposit date: | 2017-04-21 | Release date: | 2017-08-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Surface charge dependent separation of modified and hybrid ferritin in native PAGE: Impact of lysine 104 Biochim. Biophys. Acta, 1865, 2017
|
|
4P9Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4p9z by Molmil](/molmil-images/mine/4p9z) | |
5LIE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lie by Molmil](/molmil-images/mine/5lie) | |
5LI7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5li7 by Molmil](/molmil-images/mine/5li7) | Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with 1-(3-(1H-imidazol-1-yl)propyl)-3-((3s,5s,7s)-adamantan-1-yl)urea | Descriptor: | 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126 | Authors: | Levy, C, Munro, A.W, Leys, D. | Deposit date: | 2016-07-14 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1. J. Biol. Chem., 292, 2017
|
|
5LOF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lof by Molmil](/molmil-images/mine/5lof) | Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1 | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Dokurno, P, Kotschy, A, Szlavik, Z, Murray, J, Davidson, J, Csekei, M, Paczal, A, Szabo, Z, Sipos, S, Radics, G, Proszenyak, A, Balint, B, Ondi, L, Blasko, G, Robertson, A, Surgenor, A, Chen, I, Matassova, N, Smith, J, Pedder, C, Graham, C, Geneste, O. | Deposit date: | 2016-08-09 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The MCL1 inhibitor S63845 is tolerable and effective in diverse cancer models. Nature, 538, 2016
|
|
5LL7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ll7 by Molmil](/molmil-images/mine/5ll7) | Crystal structure of KPC-2 carbapenemase in complex with a phenyl boronic inhibitor. | Descriptor: | (~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid, 1,2-ETHANEDIOL, Beta-lactamase | Authors: | Vicario, M, Celenza, G, Bellio, P, Perilli, M.G, Tondi, D, Cendron, L. | Deposit date: | 2016-07-26 | Release date: | 2018-02-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Phenylboronic Acid Derivatives as Validated Leads Active in Clinical Strains Overexpressing KPC-2: A Step against Bacterial Resistance. Chemmedchem, 13, 2018
|
|
5XHI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xhi by Molmil](/molmil-images/mine/5xhi) | Crystal structure of Frog M-ferritin D38A mutant | Descriptor: | CHLORIDE ION, Ferritin, middle subunit, ... | Authors: | Jagdev, M.K, Vasudevan, D. | Deposit date: | 2017-04-21 | Release date: | 2017-08-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Surface charge dependent separation of modified and hybrid ferritin in native PAGE: Impact of lysine 104 Biochim. Biophys. Acta, 1865, 2017
|
|
4Q71
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4q71 by Molmil](/molmil-images/mine/4q71) | Crystal Structure of Bradyrhizobium japonicum Proline Utilization A (PutA) Mutant D779W | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Proline dehydrogenase, ... | Authors: | Tanner, J.J, Luo, M, Pemberton, T.A. | Deposit date: | 2014-04-23 | Release date: | 2014-08-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Kinetic and Structural Characterization of Tunnel-Perturbing Mutants in Bradyrhizobium japonicum Proline Utilization A. Biochemistry, 53, 2014
|
|
5MCA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mca by Molmil](/molmil-images/mine/5mca) | Crystal structure of FimH-LD R60P variant in the apo state | Descriptor: | Protein FimH, SULFATE ION | Authors: | Jakob, R.P, Rabbani, S, Ernst, B, Maier, T. | Deposit date: | 2016-11-09 | Release date: | 2017-12-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.604 Å) | Cite: | Conformational switch of the bacterial adhesin FimH in the absence of the regulatory domain: Engineering a minimalistic allosteric system. J. Biol. Chem., 293, 2018
|
|
5MUK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5muk by Molmil](/molmil-images/mine/5muk) | Glycoside Hydrolase BT3686 | Descriptor: | Neuraminidase | Authors: | Munoz-Munoz, J, Cartmell, A, Terrapon, N, Henrissat, B, Gilbert, H.J. | Deposit date: | 2017-01-13 | Release date: | 2017-04-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Unusual active site location and catalytic apparatus in a glycoside hydrolase family. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
4Q72
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4q72 by Molmil](/molmil-images/mine/4q72) | Crystal Structure of Bradyrhizobium japonicum Proline Utilization A (PutA) Mutant D779Y | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Proline dehydrogenase, ... | Authors: | Tanner, J.J, Pemberton, T.A, Luo, M. | Deposit date: | 2014-04-23 | Release date: | 2014-08-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Kinetic and Structural Characterization of Tunnel-Perturbing Mutants in Bradyrhizobium japonicum Proline Utilization A. Biochemistry, 53, 2014
|
|