7MT1
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![BU of 7mt1 by Molmil](/molmil-images/mine/7mt1) | Crystal structure of Human Platelet-activating factor acetylhydrolase IB subunit beta (PAFAH1B1) | Descriptor: | GLYCEROL, Platelet-activating factor acetylhydrolase IB subunit beta, UNKNOWN ATOM OR ION | Authors: | Hutchinson, A, Seitova, A, Dong, A, Loppnau, P, Edwards, A.M, Arrowsmith, C.H, Halabelian, L, Structural Genomics Consortium (SGC) | Deposit date: | 2021-05-12 | Release date: | 2021-06-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structure of Human Platelet-activating factor acetylhydrolase IB subunit beta (PAFAH1B1) To Be Published
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7POJ
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![BU of 7poj by Molmil](/molmil-images/mine/7poj) | Prodomain bound BMP10 crystal form 2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Bone morphogenetic protein 10, TETRAETHYLENE GLYCOL | Authors: | Guo, J, Yu, M, Li, W. | Deposit date: | 2021-09-09 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Crystal structures of BMPRII extracellular domain in binary and ternary receptor complexes with BMP10. Nat Commun, 13, 2022
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6Q7J
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![BU of 6q7j by Molmil](/molmil-images/mine/6q7j) | GH3 exo-beta-xylosidase (XlnD) in complex with xylobiose aziridine activity based probe | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | Deposit date: | 2018-12-13 | Release date: | 2019-06-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes. Acs Cent.Sci., 5, 2019
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6HMT
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![BU of 6hmt by Molmil](/molmil-images/mine/6hmt) | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 2 | Descriptor: | 14-3-3 protein sigma, 2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide, Estrogen Receptor, ... | Authors: | Sijbesma, E, Hallenbeck, K.K, Leysen, S, Arkin, M.R, Ottmann, C. | Deposit date: | 2018-09-12 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers. J. Am. Chem. Soc., 141, 2019
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7POI
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![BU of 7poi by Molmil](/molmil-images/mine/7poi) | Prodomain bound BMP10 crystal form 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Bone morphogenetic protein 10, D(-)-TARTARIC ACID | Authors: | Guo, J, Yu, M, Li, W. | Deposit date: | 2021-09-09 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structures of BMPRII extracellular domain in binary and ternary receptor complexes with BMP10. Nat Commun, 13, 2022
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8T2B
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6XIO
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![BU of 6xio by Molmil](/molmil-images/mine/6xio) | ADP-dependent kinase complex with fructose-6-phosphate and ADPbetaS | Descriptor: | 5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)PHOSPHORYL]ADENOSINE, 6-O-phosphono-beta-D-fructofuranose, ADP-dependent phosphofructokinase, ... | Authors: | Munoz, S, Gonzalez-Ordenes, F, Fuentes, N, Maturana, P, Herrera-Morande, A, Villalobos, P, Castro-Fernandez, V. | Deposit date: | 2020-06-20 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.12 Å) | Cite: | Structure of an ancestral ADP-dependent kinase with fructose-6P reveals key residues for binding, catalysis, and ligand-induced conformational changes. J.Biol.Chem., 296, 2020
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8AEB
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![BU of 8aeb by Molmil](/molmil-images/mine/8aeb) | SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-(pyridin-3-ylmethyl)thioformamide, ... | Authors: | Hanoulle, X, Charton, J, Deprez, B. | Deposit date: | 2022-07-12 | Release date: | 2023-03-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses. Eur.J.Med.Chem., 250, 2023
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6Q89
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![BU of 6q89 by Molmil](/molmil-images/mine/6q89) | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with the Intermediate Analog 5'-O-(N-(L-Leucyl)-Sulfamoyl)Adenosine | Descriptor: | 1,2-ETHANEDIOL, 5'-O-(L-leucylsulfamoyl)adenosine, Leucine--tRNA ligase, ... | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | Deposit date: | 2018-12-14 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases. Eur.J.Med.Chem., 173, 2019
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5HX6
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![BU of 5hx6 by Molmil](/molmil-images/mine/5hx6) | Crystal structure of RIP1 kinase with a benzo[b][1,4]oxazepin-4-one | Descriptor: | 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Campobasso, N, Ward, P. | Deposit date: | 2016-01-29 | Release date: | 2016-03-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | DNA-Encoded Library Screening Identifies Benzo[b][1,4]oxazepin-4-ones as Highly Potent and Monoselective Receptor Interacting Protein 1 Kinase Inhibitors. J.Med.Chem., 59, 2016
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5HI5
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![BU of 5hi5 by Molmil](/molmil-images/mine/5hi5) | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists | Descriptor: | (4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide, CAT-2000 FAB heavy chain, CAT-2000 light chain, ... | Authors: | Liu, S. | Deposit date: | 2016-01-11 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists. Sci Rep, 6, 2016
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6Q2A
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6G2P
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![BU of 6g2p by Molmil](/molmil-images/mine/6g2p) | Crystal structure of L-tryptophan oxidase VioA from Chromobacterium violaceum in complex with L-tryptophan | Descriptor: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, Flavin-dependent L-tryptophan oxidase VioA, ... | Authors: | Lai, H.E, Morgan, M, Moore, S, Freemont, P. | Deposit date: | 2018-03-23 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A semi-synthetic strategy for derivatization of the violacein natural product scaffold Biorxiv, 2018
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8AHZ
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![BU of 8ahz by Molmil](/molmil-images/mine/8ahz) | Native VirD of Streptomyces virginiae | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Enoyl-CoA hydratase, ... | Authors: | Collin, S, Gruez, A. | Deposit date: | 2022-07-25 | Release date: | 2023-03-15 | Last modified: | 2023-03-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Decrypting the programming of beta-methylation in virginiamycin M biosynthesis. Nat Commun, 14, 2023
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6CYO
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5W4J
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6HN7
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![BU of 6hn7 by Molmil](/molmil-images/mine/6hn7) | Hijacking the Hijackers: Escherichia coli Pathogenicity Islands Redirect Helper Phage Packaging for Their Own Benefit. | Descriptor: | Redirecting phage packaging protein C (RppC), Terminase small subunit | Authors: | Penades, J.R, Bacarizo, J, Marina, A, Alqasmi, M, Fillol-Salom, A, Roszak, A.W, Ciges-Tomas, J.R. | Deposit date: | 2018-09-14 | Release date: | 2019-07-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Hijacking the Hijackers: Escherichia coli Pathogenicity Islands Redirect Helper Phage Packaging for Their Own Benefit. Mol.Cell, 75, 2019
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8T2A
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6Q4C
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![BU of 6q4c by Molmil](/molmil-images/mine/6q4c) | CDK2 in complex with FragLite16 | Descriptor: | 4-bromanyl-1,8-naphthyridine, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6G9E
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![BU of 6g9e by Molmil](/molmil-images/mine/6g9e) | Crystal structure of immunomodulatory active chitinase from Trichuris suis - TsES1 - 6 molecules in ASU | Descriptor: | 1,2-ETHANEDIOL, Immunomodulatory active chitinase | Authors: | Malecki, P.H, Balster, K, Hartmann, S, Weiss, M.S, Heinemann, U. | Deposit date: | 2018-04-10 | Release date: | 2019-04-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | A Helminth-Derived Chitinase Structurally Similar to Mammalian Chitinase Displays Immunomodulatory Properties in Inflammatory Lung Disease. J Immunol Res, 2021, 2021
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7MES
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![BU of 7mes by Molmil](/molmil-images/mine/7mes) | Structure of ALDH4A1 complexed with trans-4-Hydroxy-D-proline | Descriptor: | (4S)-4-hydroxy-D-proline, DI(HYDROXYETHYL)ETHER, Delta-1-pyrroline-5-carboxylate dehydrogenase, ... | Authors: | Bogner, A.N, Stiers, K.M, Tanner, J.J. | Deposit date: | 2021-04-07 | Release date: | 2021-06-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structural basis for the stereospecific inhibition of the dual proline/hydroxyproline catabolic enzyme ALDH4A1 by trans-4-hydroxy-L-proline. Protein Sci., 30, 2021
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7PPC
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![BU of 7ppc by Molmil](/molmil-images/mine/7ppc) | Ternary signalling complex of BMP10 bound to ALK1 and BMPRII | Descriptor: | Bone morphogenetic protein 10, Bone morphogenetic protein receptor type-2, Serine/threonine-protein kinase receptor R3 | Authors: | Guo, J, Yu, M, Read, R.J, Li, W. | Deposit date: | 2021-09-13 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Crystal structures of BMPRII extracellular domain in binary and ternary receptor complexes with BMP10. Nat Commun, 13, 2022
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6Q4F
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![BU of 6q4f by Molmil](/molmil-images/mine/6q4f) | CDK2 in complex with FragLite32 | Descriptor: | Cyclin-dependent kinase 2, PYRIDINE-2,6-DIAMINE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6HE2
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![BU of 6he2 by Molmil](/molmil-images/mine/6he2) | Crystal structure of an open conformation of 2-Hydroxyisobutyryl-CoA Ligase (HCL) in complex with 2-HIB-AMP and CoA | Descriptor: | 2-hydroxyisobutyryl-CoA synthetase, ADENOSINE MONOPHOSPHATE, COENZYME A, ... | Authors: | Zahn, M, Rohwerder, T, Strater, N. | Deposit date: | 2018-08-20 | Release date: | 2019-08-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of 2-Hydroxyisobutyric Acid-CoA Ligase Reveal Determinants of Substrate Specificity and Describe a Multi-Conformational Catalytic Cycle. J.Mol.Biol., 431, 2019
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6G37
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![BU of 6g37 by Molmil](/molmil-images/mine/6g37) | Crystal structure of haspin in complex with 5-fluorotubercidin | Descriptor: | 5-fluorotubercidin, PHOSPHATE ION, Serine/threonine-protein kinase haspin | Authors: | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-24 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl., 57, 2018
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