4NK3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nk3 by Molmil](/molmil-images/mine/4nk3) | Amp-c beta-lactamase (pseudomonas aeruginosa) in complex with mk-7655 | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase | Authors: | Scapin, G, Lu, J, Fitzgerald, P.M.D, Sharma, N. | Deposit date: | 2013-11-12 | Release date: | 2014-02-19 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of MK-7655, a beta-lactamase inhibitor for combination with Primaxin(). Bioorg.Med.Chem.Lett., 24, 2014
|
|
4NSH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nsh by Molmil](/molmil-images/mine/4nsh) | Carboplatin binding to HEWL in 0.2M NH4SO4, 0.1M NaAc in 25% PEG 4000 at pH 4.6 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Lysozyme C, ... | Authors: | Tanley, S.W.M, Diederichs, K, Kroon-Batenburg, L.M.J, Levy, C, Schreurs, A.M.M, Helliwell, J.R. | Deposit date: | 2013-11-28 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Carboplatin binding to histidine. Acta Crystallogr F Struct Biol Commun, 70, 2014
|
|
4BP1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bp1 by Molmil](/molmil-images/mine/4bp1) | Crystal Structure of Plasmodium Falciparum Spermidine Synthase in Complex with 5'-Methylthioadenosine and Putrescine | Descriptor: | 1,4-DIAMINOBUTANE, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | Authors: | Sprenger, J, Halander, J.C, Svensson, B, Al-Karadaghi, S, Persson, L. | Deposit date: | 2013-05-23 | Release date: | 2014-06-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Three-Dimensional Structures of Plasmodium Falciparum Spermidine Synthase with Bound Inhibitors Suggest New Strategies for Drug Design Acta Crystallogr.,Sect.D, 71, 2015
|
|
4NFR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nfr by Molmil](/molmil-images/mine/4nfr) | |
4BUV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4buv by Molmil](/molmil-images/mine/4buv) | Crystal structure of human tankyrase 2 in complex with N-(4-(4-oxo-3, 4-dihydroquinazolin-2-yl)phenyl)thiophene-2-carboxamide | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE-2-CARBOXAMIDE, ... | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | Deposit date: | 2013-06-24 | Release date: | 2013-10-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors. Chemmedchem, 8, 2013
|
|
3QPL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qpl by Molmil](/molmil-images/mine/3qpl) | G106W mutant of EthR from Mycobacterium tuberculosis | Descriptor: | HTH-type transcriptional regulator EthR | Authors: | Carette, X, Willery, E, Hoos, S, Lecat-Guillet, N, Frenois, F, Dirie, B, Villeret, V, England, P, Deprez, B, Locht, C, Willand, N, Baulard, A. | Deposit date: | 2011-02-14 | Release date: | 2011-12-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands. Nucleic Acids Res., 40, 2012
|
|
3QJ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qj8 by Molmil](/molmil-images/mine/3qj8) | |
4ENX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4enx by Molmil](/molmil-images/mine/4enx) | Crystal Structure of Pim-1 Kinase in complex with inhibitor (2E,5Z)-2-(2-chlorophenylimino)-5-(4-hydroxy-3-nitrobenzylidene)thiazolidin-4-one | Descriptor: | (2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-nitrobenzylidene)-1,3-thiazolidin-4-one, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | Authors: | Parker, L.J, Handa, N, Yokoyama, S. | Deposit date: | 2012-04-13 | Release date: | 2012-08-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Flexibility of the P-loop of Pim-1 kinase: observation of a novel conformation induced by interaction with an inhibitor Acta Crystallogr.,Sect.F, 68, 2012
|
|
3OMH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3omh by Molmil](/molmil-images/mine/3omh) | Crystal structure of PTPN22 in complex with SKAP-HOM pTyr75 peptide | Descriptor: | Src kinase-associated phosphoprotein 2, Tyrosine-protein phosphatase non-receptor type 22 | Authors: | Yu, X, Sun, J.-P, Zhang, S, Zhang, Z.-Y. | Deposit date: | 2010-08-26 | Release date: | 2011-06-29 | Last modified: | 2011-09-14 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Substrate Specificity of Lymphoid-specific Tyrosine Phosphatase (Lyp) and Identification of Src Kinase-associated Protein of 55 kDa Homolog (SKAP-HOM) as a Lyp Substrate. J.Biol.Chem., 286, 2011
|
|
4NSG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nsg by Molmil](/molmil-images/mine/4nsg) | Carboplatin binding to HEWL in NaBr crystallisation conditions studied at an X-ray wavelength of 1.5418A | Descriptor: | ACETATE ION, BROMIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Tanley, S.W.M, Diederichs, K, Kroon-Batenburg, L.M.J, Levy, C, Schreurs, A.M.M, Helliwell, J.R. | Deposit date: | 2013-11-28 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Carboplatin binding to histidine. Acta Crystallogr F Struct Biol Commun, 70, 2014
|
|
4EU2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4eu2 by Molmil](/molmil-images/mine/4eu2) | Crystal structure of 20s proteasome with novel inhibitor K-7174 | Descriptor: | 1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane, Proteasome component C1, Proteasome component C11, ... | Authors: | Kikuchi, J, Shibayama, N, Yamada, S, Wada, T, Nobuyoshi, M, Izumi, T, Akutsu, M, Kano, Y, Ohki, M, Sugiyama, K, Park, S.-Y, Furukawa, Y. | Deposit date: | 2012-04-25 | Release date: | 2013-05-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.509 Å) | Cite: | Homopiperazine derivatives as a novel class of proteasome inhibitors with a unique mode of proteasome binding. Plos One, 8, 2013
|
|
3OLI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3oli by Molmil](/molmil-images/mine/3oli) | Structures of human pancreatic alpha-amylase in complex with acarviostatin IV03 | Descriptor: | (1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | Authors: | Qin, X, Ren, L. | Deposit date: | 2010-08-26 | Release date: | 2011-04-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structures of human pancreatic alpha-amylase in complex with acarviostatins: Implications for drug design against type II diabetes. J.Struct.Biol., 174, 2011
|
|
4EWR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ewr by Molmil](/molmil-images/mine/4ewr) | X-ray structure of WDR5-SETd1a Win motif peptide binary complex | Descriptor: | Histone-lysine N-methyltransferase SETD1A, WD repeat-containing protein 5 | Authors: | Dharmarajan, V, Lee, J.-H, Patel, A, Skalnik, D.G, Cosgrove, M.S. | Deposit date: | 2012-04-27 | Release date: | 2012-05-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.503 Å) | Cite: | Structural basis for WDR5 interaction (Win) motif recognition in human SET1 family histone methyltransferases. J.Biol.Chem., 287, 2012
|
|
4NZL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nzl by Molmil](/molmil-images/mine/4nzl) | Extracellular proteins of Staphylococcus aureus inhibit the neutrophil serine proteases | Descriptor: | Neutrophil elastase, Uncharacterized protein, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Stapels, D.A.C, von Koeckritz-Blickwede, M, Ramyar, K.X, Bischoff, M, Milder, F, Ruyken, M, Scheepmaker, L, McWhorter, W.J, Herrmann, M, van Kessel, K.P.M, Geisbrecht, B.V, Rooijakkers, S.H.M. | Deposit date: | 2013-12-12 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Staphylococcus aureus secretes a unique class of neutrophil serine protease inhibitors. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
3ORV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3orv by Molmil](/molmil-images/mine/3orv) | |
4EG4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4eg4 by Molmil](/molmil-images/mine/4eg4) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1289 | Descriptor: | 2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.151 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
|
|
4ELH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4elh by Molmil](/molmil-images/mine/4elh) | Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y l]prop-2-en-1-one, (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y l]prop-2-en-1-one, CALCIUM ION, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2012-04-10 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.103 Å) | Cite: | Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase. Biochim.Biophys.Acta, 1834, 2013
|
|
3P3S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3p3s by Molmil](/molmil-images/mine/3p3s) | |
4EYB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4eyb by Molmil](/molmil-images/mine/4eyb) | Crystal structure of NDM-1 bound to hydrolyzed oxacillin | Descriptor: | (2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo xylic acid, Beta-lactamase NDM-1, ZINC ION | Authors: | Strynadka, N.C.J, King, D.T. | Deposit date: | 2012-05-01 | Release date: | 2012-08-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | New Delhi Metallo-Beta-Lactamase: Structural Insights into Beta-Lactam Recognition and Inhibition J.Am.Chem.Soc., 134, 2012
|
|
4E4N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e4n by Molmil](/molmil-images/mine/4e4n) | JAK1 kinase (JH1 domain) in complex with compound 49 | Descriptor: | Tyrosine-protein kinase JAK1, tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate | Authors: | Eigenbrot, C. | Deposit date: | 2012-03-13 | Release date: | 2012-05-30 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors. J.Med.Chem., 55, 2012
|
|
4NNH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nnh by Molmil](/molmil-images/mine/4nnh) | |
4NCG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ncg by Molmil](/molmil-images/mine/4ncg) | Discovery of Doravirine, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses | Descriptor: | 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Yan, Y. | Deposit date: | 2013-10-24 | Release date: | 2014-02-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Discovery of MK-1439, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses. Bioorg.Med.Chem.Lett., 24, 2014
|
|
4FNY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fny by Molmil](/molmil-images/mine/4fny) | Crystal structure of the R1275Q anaplastic lymphoma kinase catalytic domain in complex with a benzoxazole inhibitor | Descriptor: | ALK tyrosine kinase receptor, N-(4-chlorophenyl)-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-1,3-benzoxazol-2-amine | Authors: | Whittington, D.A, Epstein, L.F, Chen, H. | Deposit date: | 2012-06-20 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | The R1275Q Neuroblastoma Mutant and Certain ATP-competitive Inhibitors Stabilize Alternative Activation Loop Conformations of Anaplastic Lymphoma Kinase. J.Biol.Chem., 287, 2012
|
|
3OPD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3opd by Molmil](/molmil-images/mine/3opd) | Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of a benzamide derivative | Descriptor: | 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide, Heat shock protein 83 | Authors: | Pizarro, J.C, Wernimont, A.K, Hutchinson, A, Sullivan, H, Chamberlain, K, Weadge, J, Cossar, D, Li, Y, Kozieradzki, I, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P.G, Fairlamb, A.H, MacKenzie, C, Ferguson, M.A.J, Hui, R, Hills, T, Structural Genomics Consortium (SGC) | Deposit date: | 2010-08-31 | Release date: | 2010-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design. PLoS Negl Trop Dis, 7, 2013
|
|
4FRS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4frs by Molmil](/molmil-images/mine/4frs) | |