8PD1
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![BU of 8pd1 by Molmil](/molmil-images/mine/8pd1) | Pseudomonas aeruginosa FabF C164A mutant in complex with N-isopropyl-1H-imidazole-4-carboxamide | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Georgiou, C, Brenk, R, Yadrykhinsky, V, Espeland, L.O. | Deposit date: | 2023-06-11 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv, 2023
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8OKU
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![BU of 8oku by Molmil](/molmil-images/mine/8oku) | Salt-Inducible Kinase 3 in complex with an inhibitor | Descriptor: | Serine/threonine-protein kinase SIK3, ~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide | Authors: | Flower, T.G, Leonard, P.M, Lamers, M.B.A.C, Mollat, P. | Deposit date: | 2023-03-29 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Optimization of Selectivity and Pharmacokinetic Properties of Salt-Inducible Kinase Inhibitors that Led to the Discovery of Pan-SIK Inhibitor GLPG3312. J.Med.Chem., 67, 2024
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8OMI
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![BU of 8omi by Molmil](/molmil-images/mine/8omi) | Crystal structure of the inositol hexakisphosphate kinase EhIP6KA M85 variant in complex with ATP and Mg2+ | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Schuetz, A, Aguirre, T, Fiedler, D. | Deposit date: | 2023-03-31 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | An unconventional gatekeeper mutation sensitizes inositol hexakisphosphate kinases to an allosteric inhibitor. Elife, 12, 2023
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1AMZ
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5HRT
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![BU of 5hrt by Molmil](/molmil-images/mine/5hrt) | Crystal structure of mouse autotaxin in complex with a DNA aptamer | Descriptor: | CALCIUM ION, CHLORIDE ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | Authors: | Kato, K, Nishimasu, H, Morita, J, Ishitani, R, Nureki, O. | Deposit date: | 2016-01-24 | Release date: | 2016-04-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | Structural basis for specific inhibition of Autotaxin by a DNA aptamer Nat.Struct.Mol.Biol., 23, 2016
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8OQO
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![BU of 8oqo by Molmil](/molmil-images/mine/8oqo) | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-49 | Descriptor: | GLYCEROL, Probable fatty oxidation protein FadB, Putative acyltransferase Rv0859, ... | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | Deposit date: | 2023-04-12 | Release date: | 2024-01-24 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them. Acta Crystallogr D Struct Biol, 80, 2024
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8OKB
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![BU of 8okb by Molmil](/molmil-images/mine/8okb) | SARS-CoV2 NSP5 in complex with a peptidomimetic ligand | Descriptor: | 3C-like proteinase nsp5, methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate | Authors: | Calderone, V. | Deposit date: | 2023-03-28 | Release date: | 2024-01-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Development of a GC-376 Based Peptidomimetic PROTAC as a Degrader of 3-Chymotrypsin-like Protease of SARS-CoV-2. Acs Med.Chem.Lett., 15, 2024
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8OQT
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8ORO
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![BU of 8oro by Molmil](/molmil-images/mine/8oro) | CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) S101A VARIANT COMPLEXED WITH 2-METHYL-QUINOLIN-4(1H)-ONE UNDER HYPEROXYC CONDITIONS | Descriptor: | 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase, 2-methyl-quinolin-4(1H)-one, D(-)-TARTARIC ACID, ... | Authors: | Bui, S, Steiner, R.A. | Deposit date: | 2023-04-15 | Release date: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold. Chem Sci, 14, 2023
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6OGX
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![BU of 6ogx by Molmil](/molmil-images/mine/6ogx) | Ternary complex of OX40R (TNFRSF4) bound to Fab1 and Fab2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab 1 Heavy Chain, Fab1 Light Chain, ... | Authors: | Ultsch, M.H, Boenig, G, Harris, S.F. | Deposit date: | 2019-04-03 | Release date: | 2019-07-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Tetravalent biepitopic targeting enables intrinsic antibody agonism of tumor necrosis factor receptor superfamily members. Mabs, 11, 2019
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6OH8
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8OPJ
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8OOX
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![BU of 8oox by Molmil](/molmil-images/mine/8oox) | Glutamine synthetase from Methermicoccus shengliensis at a resolution of 3.09 A | Descriptor: | CITRIC ACID, GLYCEROL, Glutamine synthetase, ... | Authors: | Mueller, M.-C, Lemaire, O.N, Wagner, T. | Deposit date: | 2023-04-06 | Release date: | 2024-01-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.09 Å) | Cite: | Differences in regulation mechanisms of glutamine synthetases from methanogenic archaea unveiled by structural investigations. Commun Biol, 7, 2024
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8OPG
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8OQL
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![BU of 8oql by Molmil](/molmil-images/mine/8oql) | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-1 | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, Hexafluorophosphate anion, ... | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | Deposit date: | 2023-04-12 | Release date: | 2024-01-24 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them. Acta Crystallogr D Struct Biol, 80, 2024
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8OLD
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![BU of 8old by Molmil](/molmil-images/mine/8old) | Crystal structure of Archaeoglobus fulgidus AfAgo-N protein representing N-L1-L2 domains | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Archaeoglobus fulgidus AfAgo-N protein representing N-L1-L2 domains, CACODYLATE ION, ... | Authors: | Manakova, E.N, Zaremba, M, Grazulis, S. | Deposit date: | 2023-03-30 | Release date: | 2024-01-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The missing part: the Archaeoglobus fulgidus Argonaute forms a functional heterodimer with an N-L1-L2 domain protein. Nucleic Acids Res., 52, 2024
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8OQQ
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![BU of 8oqq by Molmil](/molmil-images/mine/8oqq) | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-79 | Descriptor: | 2-fluoranyl-5-sulfo-benzoic acid, 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, ... | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | Deposit date: | 2023-04-12 | Release date: | 2024-01-24 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them. Acta Crystallogr D Struct Biol, 80, 2024
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8OPU
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![BU of 8opu by Molmil](/molmil-images/mine/8opu) | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Sulfamethoxazole (Fragment-B-E1) | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, Putative acyltransferase Rv0859, ... | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | Deposit date: | 2023-04-10 | Release date: | 2024-01-24 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (3.04 Å) | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them. Acta Crystallogr D Struct Biol, 80, 2024
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8OPW
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![BU of 8opw by Molmil](/molmil-images/mine/8opw) | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Caffeine (Fragment-B-51) | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, CAFFEINE, GLYCEROL, ... | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | Deposit date: | 2023-04-10 | Release date: | 2024-01-24 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them. Acta Crystallogr D Struct Biol, 80, 2024
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8OPY
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![BU of 8opy by Molmil](/molmil-images/mine/8opy) | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-B-DNQ | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, 6,7-DINITROQUINOXALINE-2,3-DIONE, GLYCEROL, ... | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | Deposit date: | 2023-04-10 | Release date: | 2024-01-24 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them. Acta Crystallogr D Struct Biol, 80, 2024
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8P1I
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![BU of 8p1i by Molmil](/molmil-images/mine/8p1i) | Single particle cryo-EM co-structure of Klebsiella pneumoniae AcrB with the BDM91288 efflux pump inhibitor at 2.97 Angstrom resolution | Descriptor: | 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL), 3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline, Efflux pump membrane transporter, ... | Authors: | Boernsen, C, Mueller, R.T, Pos, K.M, Frangakis, A.S. | Deposit date: | 2023-05-12 | Release date: | 2024-01-17 | Last modified: | 2024-01-31 | Method: | ELECTRON MICROSCOPY (2.97 Å) | Cite: | Pyridylpiperazine efflux pump inhibitor boosts in vivo antibiotic efficacy against K. pneumoniae. Embo Mol Med, 16, 2024
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8OQS
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![BU of 8oqs by Molmil](/molmil-images/mine/8oqs) | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-83 | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, 4-phenylbenzenesulfonic acid, GLYCEROL, ... | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | Deposit date: | 2023-04-12 | Release date: | 2024-01-24 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them. Acta Crystallogr D Struct Biol, 80, 2024
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8OPD
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8OQV
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![BU of 8oqv by Molmil](/molmil-images/mine/8oqv) | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-109 | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, 4-nitrobenzenesulfonic acid, GLYCEROL, ... | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | Deposit date: | 2023-04-12 | Release date: | 2024-01-24 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them. Acta Crystallogr D Struct Biol, 80, 2024
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6OM2
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