6BGY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bgy by Molmil](/molmil-images/mine/6bgy) | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(1-methylpyrrolidin-2-yl)ethoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound 46) | Descriptor: | 1,2-ETHANEDIOL, 2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2017-10-29 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
|
|
6Z9K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6z9k by Molmil](/molmil-images/mine/6z9k) | CAP domain of Enterococcal PrgA | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, PrgA | Authors: | Berntsson, R.P.A, Schmitt, A. | Deposit date: | 2020-06-04 | Release date: | 2020-09-16 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Enterococcal PrgA Extends Far Outside the Cell and Provides Surface Exclusion to Protect against Unwanted Conjugation. J.Mol.Biol., 432, 2020
|
|
6Q3F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6q3f by Molmil](/molmil-images/mine/6q3f) | CDK2 in complex with FragLite2 | Descriptor: | 4-bromanylpyridin-2-amine, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-04 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
|
|
6FYE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fye by Molmil](/molmil-images/mine/6fye) | The crystal structure of EncM H138T mutant | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Putative FAD-dependent oxygenase EncM | Authors: | Saleem-Batcha, R, Teufel, R. | Deposit date: | 2018-03-11 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Enzymatic control of dioxygen binding and functionalization of the flavin cofactor. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
5IVE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ive by Molmil](/molmil-images/mine/5ive) | Linked KDM5A Jmj Domain Bound to the Inhibitor N8 ( 5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile) | Descriptor: | 5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, Lysine-specific demethylase 5A, MANGANESE (II) ION | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2016-03-20 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.783 Å) | Cite: | Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds. Cell Chem Biol, 23, 2016
|
|
6BGX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bgx by Molmil](/molmil-images/mine/6bgx) | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)((4,4-difluorocyclohexyl)methoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound N42) | Descriptor: | 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2017-10-29 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.882 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
|
|
8YHF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8yhf by Molmil](/molmil-images/mine/8yhf) | The Crystal Structure of the Type I TGF beta receptor from Biortus. | Descriptor: | 2-fluoranyl-~{N}-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1~{H}-imidazol-2-yl]methyl]aniline, TGF-beta receptor type-1 | Authors: | Wang, F, Cheng, W, Lv, Z, Meng, Q, Xu, Y. | Deposit date: | 2024-02-28 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The Crystal Structure of the Type I TGF beta receptor from Biortus. To Be Published
|
|
6YU1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yu1 by Molmil](/molmil-images/mine/6yu1) | CLK3 bound with beta-carboline KH-CARB13 (Cpd 3) | Descriptor: | (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3, ... | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-25 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
|
|
6QHM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qhm by Molmil](/molmil-images/mine/6qhm) | 14-3-3 sigma with RelA/p65 binding site pS281 | Descriptor: | 14-3-3 protein sigma, LEU-SEP-GLU | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2019-01-16 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Selectivity via Cooperativity: Preferential Stabilization of the p65/14-3-3 Interaction with Semisynthetic Natural Products. J.Am.Chem.Soc., 142, 2020
|
|
6QK0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qk0 by Molmil](/molmil-images/mine/6qk0) | |
5LA1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5la1 by Molmil](/molmil-images/mine/5la1) | The mechanism by which arabinoxylanases can recognise highly decorated xylans | Descriptor: | CALCIUM ION, Carbohydrate binding family 6, TRIS-HYDROXYMETHYL-METHYL-AMMONIUM, ... | Authors: | Basle, A, Labourel, A, Cuskin, F, Jackson, A, Crouch, L, Rogowski, A, Gilbert, H. | Deposit date: | 2016-06-13 | Release date: | 2016-08-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Mechanism by Which Arabinoxylanases Can Recognize Highly Decorated Xylans. J.Biol.Chem., 291, 2016
|
|
6ZA0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6za0 by Molmil](/molmil-images/mine/6za0) | Structure of the transcriptional repressor Atu1419 (VanR) in complex with a fortuitous citrate from agrobacterium fabrum (P21212 space group) | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, DI(HYDROXYETHYL)ETHER, ... | Authors: | Morera, S, Vigouroux, A, Legrand, P. | Deposit date: | 2020-06-04 | Release date: | 2020-12-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Characterization of the first tetrameric transcription factor of the GntR superfamily with allosteric regulation from the bacterial pathogen Agrobacterium fabrum. Nucleic Acids Res., 49, 2021
|
|
6ZA3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6za3 by Molmil](/molmil-images/mine/6za3) | Structure of the transcriptional repressor Atu1419 (VanR) from agrobacterium fabrum in complex a palindromic DNA (C2221 space group) | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Morera, S, Vigouroux, A, Legrand, P. | Deposit date: | 2020-06-04 | Release date: | 2020-12-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Characterization of the first tetrameric transcription factor of the GntR superfamily with allosteric regulation from the bacterial pathogen Agrobacterium fabrum. Nucleic Acids Res., 49, 2021
|
|
6YVZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yvz by Molmil](/molmil-images/mine/6yvz) | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with bicyclic JLS-367 | Descriptor: | 4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid, BICARBONATE ION, Egl nine homolog 1, ... | Authors: | Chowdhury, R, Sorensen, J.L, Schofield, C.J. | Deposit date: | 2020-04-29 | Release date: | 2020-12-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2. Sci Rep, 10, 2020
|
|
6ZA4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6za4 by Molmil](/molmil-images/mine/6za4) | M. tuberculosis salicylate synthase MbtI in complex with 5-(3-cyanophenyl)furan-2-carboxylate | Descriptor: | 5-(3-cyanophenyl)furan-2-carboxylic acid, CHLORIDE ION, Salicylate synthase | Authors: | Mori, M, Villa, S, Meneghetti, F, Bellinzoni, M. | Deposit date: | 2020-06-04 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.092 Å) | Cite: | Shedding X-ray Light on the Role of Magnesium in the Activity ofMycobacterium tuberculosisSalicylate Synthase (MbtI) for Drug Design. J.Med.Chem., 63, 2020
|
|
6GEI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gei by Molmil](/molmil-images/mine/6gei) | |
8XQK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8xqk by Molmil](/molmil-images/mine/8xqk) | The Crystal Structure of Apaf from Biortus. | Descriptor: | Apoptotic protease-activating factor 1, PHOSPHATE ION | Authors: | Wang, F, Cheng, W, Lv, Z, Ju, C, Ni, C. | Deposit date: | 2024-01-05 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | The Crystal Structure of Apaf from Biortus. To Be Published
|
|
8YHP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8yhp by Molmil](/molmil-images/mine/8yhp) | Structure of the PGK1 from Biortus. | Descriptor: | 1,2-ETHANEDIOL, Phosphoglycerate kinase 1 | Authors: | Wang, F, Cheng, W, Lv, Z, Ju, C, Wang, J. | Deposit date: | 2024-02-28 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure of the PGK1 from Biortus. To Be Published
|
|
6YYH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yyh by Molmil](/molmil-images/mine/6yyh) | Crystal structure of beta-D-xylosidase from Dictyoglomus thermophilum in ligand-free form | Descriptor: | 1,2-ETHANEDIOL, Beta-xylosidase, CITRIC ACID, ... | Authors: | Lafite, P, Daniellou, R, Bretagne, D. | Deposit date: | 2020-05-05 | Release date: | 2020-12-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Crystal structure of Dictyoglomus thermophilum beta-d-xylosidase DtXyl unravels the structural determinants for efficient notoginsenoside R1 hydrolysis. Biochimie, 181, 2020
|
|
6QLG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qlg by Molmil](/molmil-images/mine/6qlg) | Crystal structure of AnUbiX (PadA1) in complex with FMN and dimethylallyl pyrophosphate | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYLALLYL DIPHOSPHATE, FLAVIN MONONUCLEOTIDE, ... | Authors: | Marshall, S.A, Payne, K.A.P, Leys, D. | Deposit date: | 2019-02-01 | Release date: | 2019-06-05 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry. Nat Commun, 10, 2019
|
|
6FNR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fnr by Molmil](/molmil-images/mine/6fnr) | Ergothioneine-biosynthetic methyltransferase EgtD in complex with chlorohistidine | Descriptor: | (2~{S})-2-chloranyl-3-(1~{H}-imidazol-5-yl)propanoic acid, GLYCEROL, Histidine N-alpha-methyltransferase, ... | Authors: | Vit, A, Blankenfeldt, W, Seebeck, F.P. | Deposit date: | 2018-02-05 | Release date: | 2018-06-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Inhibition and Regulation of the Ergothioneine Biosynthetic Methyltransferase EgtD. ACS Chem. Biol., 13, 2018
|
|
6G0K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g0k by Molmil](/molmil-images/mine/6g0k) | Crystal structure of Enterococcus faecium D63r Penicillin-Binding protein 5 (PBP5fm) | Descriptor: | Low affinity penicillin-binding protein 5 (PBP5), SULFATE ION | Authors: | Sauvage, E, El Gachi, M, Herman, R, Kerff, F, Charlier, P. | Deposit date: | 2018-03-19 | Release date: | 2019-04-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural basis of inactivation of Enterococcus faecium penicillin binding protein 5 by ceftobiprole. To Be Published
|
|
8Y9A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8y9a by Molmil](/molmil-images/mine/8y9a) | |
6BWU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bwu by Molmil](/molmil-images/mine/6bwu) | Crystal structure of carboxyhemoglobin in complex with beta Cys93 modifying agent, TD3 | Descriptor: | 1H-1,2,3-triazole-5-thiol, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Musayev, F.N, Safo, R.M, Safo, M.K. | Deposit date: | 2017-12-15 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Triazole Disulfide Compound Increases the Affinity of Hemoglobin for Oxygen and Reduces the Sickling of Human Sickle Cells. Mol. Pharm., 15, 2018
|
|
8AF1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8af1 by Molmil](/molmil-images/mine/8af1) | Beta-Lytic Protease from Lysobacter capsici | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | Authors: | Gabdulkhakov, A.G, Tishchenko, T.V, Kudryakova, I.V, Afoshin, A.S, Vasilyeva, N.V. | Deposit date: | 2022-07-15 | Release date: | 2023-08-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Structural and Functional Characterization of beta-lytic Protease from Lysobacter capsici VKM B-2533 T. Int J Mol Sci, 23, 2022
|
|