6B7U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b7u by Molmil](/molmil-images/mine/6b7u) | Structure of hen egg-white lysozyme without high-pressure pre-treatment | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Morais, M.A.B, Nascimento, A.F.Z, Tominaga, C.Y, Cristianini, M, Tribst, A.A.L, Murakami, M.T. | Deposit date: | 2017-10-05 | Release date: | 2018-07-25 | Method: | X-RAY DIFFRACTION (1.581 Å) | Cite: | How high pressure pre-treatments affect the function and structure of hen egg-white lysozyme Innov Food Sci Emerg Technol, 47, 2018
|
|
1BJ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1bj5 by Molmil](/molmil-images/mine/1bj5) | HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTIC ACID | Descriptor: | HUMAN SERUM ALBUMIN, MYRISTIC ACID | Authors: | Curry, S, Mandelkow, H, Brick, P, Franks, N. | Deposit date: | 1998-07-02 | Release date: | 1998-11-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of human serum albumin complexed with fatty acid reveals an asymmetric distribution of binding sites. Nat.Struct.Biol., 5, 1998
|
|
5LI8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5li8 by Molmil](/molmil-images/mine/5li8) | Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with ketoconazole | Descriptor: | 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, 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 (1.83 Å) | Cite: | Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1. J. Biol. Chem., 292, 2017
|
|
4Q92
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4q92 by Molmil](/molmil-images/mine/4q92) | 1.90 Angstrom resolution crystal structure of apo betaine aldehyde dehydrogenase (betB) G234S mutant from Staphylococcus aureus (IDP00699) with BME-modified Cys289 | Descriptor: | Betaine aldehyde dehydrogenase, DI(HYDROXYETHYL)ETHER, SODIUM ION | Authors: | Halavaty, A.S, Minasov, G, Chen, C, Joo, J.C, Yakunin, A.F, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2014-04-28 | Release date: | 2014-05-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and functional analysis of betaine aldehyde dehydrogenase from Staphylococcus aureus. Acta Crystallogr.,Sect.D, 71, 2015
|
|
4HXK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hxk by Molmil](/molmil-images/mine/4hxk) | Brd4 Bromodomain 1 complex with 6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL(1H-IMIDAZOL-1-YL)METHANONE inhibitor | Descriptor: | 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone, Bromodomain-containing protein 4 | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | Deposit date: | 2012-11-12 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
|
|
4HXR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hxr by Molmil](/molmil-images/mine/4hxr) | Brd4 Bromodomain 1 complex with N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]THIOPHENE-2-SULFONAMIDE inhibitor | Descriptor: | Bromodomain-containing protein 4, N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | Deposit date: | 2012-11-12 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
|
|
1R6Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1r6z by Molmil](/molmil-images/mine/1r6z) | The Crystal Structure of the Argonaute2 PAZ domain (as a MBP fusion) | Descriptor: | Chimera of Maltose-binding periplasmic protein and Argonaute 2, NICKEL (II) ION, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Song, J.J, Liu, J, Tolia, N.H, Schneiderman, J, Smith, S.K, Martienssen, R.A, Hannon, G.J, Joshua-Tor, L. | Deposit date: | 2003-10-17 | Release date: | 2004-01-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The crystal structure of the Argonaute2 PAZ domain reveals an RNA binding motif in RNAi effector complexes. Nat.Struct.Biol., 10, 2003
|
|
4I31
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i31 by Molmil](/molmil-images/mine/4i31) | Crystal structure of HCV NS3/NS4A protease complexed with compound 4 | Descriptor: | (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, Genome polyprotein, HCV non-structural protein 4A, ... | Authors: | Lemke, C.T. | Deposit date: | 2012-11-23 | Release date: | 2013-01-02 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (1.9301 Å) | Cite: | Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance. J.Biol.Chem., 288, 2013
|
|
8J85
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8j85 by Molmil](/molmil-images/mine/8j85) | Cryo-EM structure of ochratoxin A-detoxifying amidohydrolase ADH3 mutant S88E in complex with ochratoxin A | Descriptor: | (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid, Amidohydrolase family protein, ZINC ION | Authors: | Dai, L.H, Niu, D, Huang, J.-W, Li, X, Shen, P.P, Li, H, Hu, Y.M, Yang, Y, Chen, C.-C, Guo, R.-T. | Deposit date: | 2023-04-30 | Release date: | 2023-08-30 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Cryo-EM structure and rational engineering of a superefficient ochratoxin A-detoxifying amidohydrolase. J Hazard Mater, 458, 2023
|
|
6B9O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b9o by Molmil](/molmil-images/mine/6b9o) | Structure of GH 38 Jack Bean alpha-mannosidase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-mannosidase from Canavalia ensiformis (jack bean), ZINC ION, ... | Authors: | Howard, E, Cousido-Siah, A, Lepage, M, Bodlenner, A, Mitschler, A, Meli, A, De Riccardis, F, Izzo, I, Podjarny, A, Compain, P. | Deposit date: | 2017-10-11 | Release date: | 2018-09-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.841 Å) | Cite: | Structural Basis of Outstanding Multivalent Effects in Jack Bean alpha-Mannosidase Inhibition. Angew. Chem. Int. Ed. Engl., 57, 2018
|
|
5LVG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lvg by Molmil](/molmil-images/mine/5lvg) | |
5LVK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lvk by Molmil](/molmil-images/mine/5lvk) | |
6BAC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bac by Molmil](/molmil-images/mine/6bac) | |
4QBN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qbn by Molmil](/molmil-images/mine/4qbn) | VRR_NUC domain | Descriptor: | Nuclease, SULFATE ION | Authors: | Smerdon, S.J, Pennell, S, Li, J. | Deposit date: | 2014-05-08 | Release date: | 2014-09-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | FAN1 activity on asymmetric repair intermediates is mediated by an atypical monomeric virus-type replication-repair nuclease domain. Cell Rep, 8, 2014
|
|
5SMJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5smj by Molmil](/molmil-images/mine/5smj) | Trypanothione reductase | Descriptor: | BROMIDE ION, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Fiorillo, A, Ilari, A. | Deposit date: | 2022-03-05 | Release date: | 2023-03-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design. Front Mol Biosci, 9, 2022
|
|
1BRS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1brs by Molmil](/molmil-images/mine/1brs) | |
4QEQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qeq by Molmil](/molmil-images/mine/4qeq) | |
6BB1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bb1 by Molmil](/molmil-images/mine/6bb1) | Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | Descriptor: | (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, L-lactate dehydrogenase A chain, LACTIC ACID, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2017-10-16 | Release date: | 2018-10-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase To Be Published
|
|
5LYE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lye by Molmil](/molmil-images/mine/5lye) | |
3O6O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3o6o by Molmil](/molmil-images/mine/3o6o) | Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of an the inhibitor BIIB021 | Descriptor: | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein 83, PENTAETHYLENE GLYCOL | Authors: | Wernimont, A.K, Hutchinson, A, Sullivan, H, Weadge, J, Li, Y, Kozieradzki, I, Cossar, D, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P, Fairlamb, A.H, Ferguson, M.A.J, Thompson, S, MacKenzie, C, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC) | Deposit date: | 2010-07-29 | Release date: | 2010-08-18 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design. PLoS Negl Trop Dis, 7, 2013
|
|
8JQV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jqv by Molmil](/molmil-images/mine/8jqv) | |
7ZYG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7zyg by Molmil](/molmil-images/mine/7zyg) | CryoEM structure of Ku heterodimer bound to DNA, PAXX and XLF | Descriptor: | DNA, Non-homologous end-joining factor 1, PHOSPHATE ION, ... | Authors: | Hardwick, S.W, Kefala-Stavridi, A, Chirgadze, D.Y, Blundell, T.L, Chaplin, A.K. | Deposit date: | 2022-05-24 | Release date: | 2023-06-07 | Last modified: | 2023-06-14 | Method: | ELECTRON MICROSCOPY (2.68 Å) | Cite: | PAXX binding to the NHEJ machinery explains functional redundancy with XLF. Sci Adv, 9, 2023
|
|
5LZ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lz2 by Molmil](/molmil-images/mine/5lz2) | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | Descriptor: | 3-cyano-~{N}-cyclopropyl-benzenesulfonamide, CHLORIDE ION, Platelet-activating factor acetylhydrolase, ... | Authors: | Woolford, A, Day, P. | Deposit date: | 2016-09-29 | Release date: | 2016-12-21 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
|
|
1R8Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1r8y by Molmil](/molmil-images/mine/1r8y) | Crystal Structure of Mouse Glycine N-Methyltransferase (Monoclinic Form) | Descriptor: | BETA-MERCAPTOETHANOL, glycine N-methyltransferase | Authors: | Pakhomova, S, Luka, Z, Wagner, C, Newcomer, M.E. | Deposit date: | 2003-10-28 | Release date: | 2004-09-21 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Glycine N-methyltransferases: a comparison of the crystal structures and kinetic properties of recombinant human, mouse and rat enzymes. Proteins, 57, 2004
|
|
8J3O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8j3o by Molmil](/molmil-images/mine/8j3o) | Formate dehydrogenase wild-type enzyme from Candida dubliniensis complexed with NADH | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Formate dehydrogenase, MAGNESIUM ION | Authors: | Ma, W, Zheng, Y.C, Geng, Q, Chen, C. | Deposit date: | 2023-04-17 | Release date: | 2023-09-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Engineering a Formate Dehydrogenase for NADPH Regeneration. Chembiochem, 24, 2023
|
|