8AI5
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![BU of 8ai5 by Molmil](/molmil-images/mine/8ai5) | Crystal structure of radical SAM epimerase EpeE C223A mutant from Bacillus subtilis with [4Fe-4S] clusters, S-adenosyl-L-homocysteine and RiPP peptide 6 bound | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, IRON/SULFUR CLUSTER, ... | Authors: | Polsinelli, I, Fyfe, C.D, Legrand, P, Kubiak, X, Chavas, L.M.G, Berteau, O, Benjdia, A. | Deposit date: | 2022-07-25 | Release date: | 2024-01-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural and mechanistic basis for RiPP epimerization by a radical SAM enzyme. Nat.Chem.Biol., 20, 2024
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2PRK
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2VQQ
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![BU of 2vqq by Molmil](/molmil-images/mine/2vqq) | Structure of HDAC4 catalytic domain (a double cysteine-to-alanine mutant) bound to a trifluoromethylketone inhbitor | Descriptor: | 2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL, HISTONE DEACETYLASE 4, POTASSIUM ION, ... | Authors: | Bottomley, M.J, Lo Surdo, P, Di Giovine, P, Cirillo, A, Scarpelli, R, Ferrigno, F, Jones, P, Neddermann, P, De Francesco, R, Steinkuhler, C, Gallinari, P, Carfi, A. | Deposit date: | 2008-03-18 | Release date: | 2008-07-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and Functional Analysis of the Human Hdac4 Catalytic Domain Reveals a Regulatory Zinc-Binding Domain. J.Biol.Chem., 283, 2008
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2VQJ
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![BU of 2vqj by Molmil](/molmil-images/mine/2vqj) | Structure of HDAC4 catalytic domain bound to a trifluoromethylketone inhbitor | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL, HISTONE DEACETYLASE 4, ... | Authors: | Bottomley, M.J, Lo Surdo, P, Di Giovine, P, Cirillo, A, Scarpelli, R, Ferrigno, F, Jones, P, Neddermann, P, De Francesco, R, Steinkuhler, C, Gallinari, P, Carfi, A. | Deposit date: | 2008-03-17 | Release date: | 2008-07-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural and Functional Analysis of the Human Hdac4 Catalytic Domain Reveals a Regulatory Zinc-Binding Domain. J.Biol.Chem., 283, 2008
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2VQO
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![BU of 2vqo by Molmil](/molmil-images/mine/2vqo) | Structure of HDAC4 catalytic domain with a gain-of-function muation bound to a trifluoromethylketone inhbitor | Descriptor: | 2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL, HISTONE DEACETYLASE 4, POTASSIUM ION, ... | Authors: | Bottomley, M.J, Lo Surdo, P, Di Giovine, P, Cirillo, A, Scarpelli, R, Ferrigno, F, Jones, P, Neddermann, P, De Francesco, R, Steinkuhler, C, Gallinari, P, Carfi, A. | Deposit date: | 2008-03-18 | Release date: | 2008-07-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural and Functional Analysis of the Human Hdac4 Catalytic Domain Reveals a Regulatory Zinc-Binding Domain. J.Biol.Chem., 283, 2008
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8AXB
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![BU of 8axb by Molmil](/molmil-images/mine/8axb) | Cryo-EM structure of Cas12k-sgRNA binary complex (type V-K CRISPR-associated transposon) | Descriptor: | Cas12k, sgRNA | Authors: | Tenjo-Castano, F, Sofos, N, Stella, S, Molina, R, Pape, T, Lopez-Mendez, B, Stutzke, L.S, Temperini, P, Montoya, G. | Deposit date: | 2022-08-31 | Release date: | 2024-04-10 | Method: | ELECTRON MICROSCOPY (2.87 Å) | Cite: | Structural prediction of the Cas12k interaction with the transposon pre-integration complex To Be Published
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8AND
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![BU of 8and by Molmil](/molmil-images/mine/8and) | Domain swapped dimer of smolstatin (stefin) from Sphaerospora molnari | Descriptor: | 1,2-ETHANEDIOL, Smolstatin | Authors: | Havlickova, P, Bartosova-Sojkova, P, Sojka, D, Kascakova, B, Gavira, J.A, Kuta Smatanova, I. | Deposit date: | 2022-08-05 | Release date: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.991 Å) | Cite: | Domain swapped dimer of smolstatin (stefin) from Sphaerospora molnari To Be Published
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6G1Z
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![BU of 6g1z by Molmil](/molmil-images/mine/6g1z) | Crystal structure of a fluorescence optimized bathy phytochrome PAiRFP2 derived from wild-type Agp2 in its Pfr state. | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid, ... | Authors: | Sauthof, L, Schmidt, A, Szczepek, M, Scheerer, P. | Deposit date: | 2018-03-22 | Release date: | 2018-11-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Structural snapshot of a bacterial phytochrome in its functional intermediate state. Nat Commun, 9, 2018
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8AZK
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![BU of 8azk by Molmil](/molmil-images/mine/8azk) | Bovine 20S proteasome, untreated | Descriptor: | Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... | Authors: | Szenkier, N, Arie, M, Matzov, D, Sertchook, R, Carmeli, R, Cascio, P, Stanhill, A, Shalev Benami, M, Navon, A. | Deposit date: | 2022-09-06 | Release date: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Bovine 20S proteasome, untreated To be published
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4SRN
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![BU of 4srn by Molmil](/molmil-images/mine/4srn) | STRUCTURAL CHANGES THAT ACCOMPANY THE REDUCED CATALYTIC EFFICIENCY OF TWO SEMISYNTHETIC RIBONUCLEASE ANALOGS | Descriptor: | RIBONUCLEASE A, SULFATE ION | Authors: | deMel, V.S.J, Martin, P.D, Doscher, M.S, Edwards, B.F.P. | Deposit date: | 1991-05-20 | Release date: | 1994-12-20 | Last modified: | 2019-08-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural changes that accompany the reduced catalytic efficiency of two semisynthetic ribonuclease analogs. J.Biol.Chem., 267, 1992
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6JWW
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![BU of 6jww by Molmil](/molmil-images/mine/6jww) | Crystal structure of Plasmodium falciparum HPPK-DHPS S436F/A437G/A613T triple mutant with STZ-DHP | Descriptor: | 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE, 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide, 7,8-dihydro-6-hydroxymethylpterin pyrophosphokinase-dihydropteroate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Yuthavong, Y. | Deposit date: | 2019-04-21 | Release date: | 2020-02-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | The structure of Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase reveals the basis of sulfa resistance. Febs J., 287, 2020
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5EKA
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![BU of 5eka by Molmil](/molmil-images/mine/5eka) | HU DNA-binding protein from Thermus thermophilus | Descriptor: | DNA-binding protein HU, GLYCEROL | Authors: | Papageorgiou, A, Adam, P, Stavros, P, Nounesis, G, Meijers, R, Petratos, K, Vorgias, C.E. | Deposit date: | 2015-11-03 | Release date: | 2016-07-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | HU histone-like DNA-binding protein from Thermus thermophilus: structural and evolutionary analyses. Extremophiles, 20, 2016
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6TBM
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![BU of 6tbm by Molmil](/molmil-images/mine/6tbm) | Structure of SAGA bound to TBP, including Spt8 and DUB | Descriptor: | Polyubiquitin-B, SAGA-associated factor 11, Spt20, ... | Authors: | Papai, G, Frechard, A, Kolesnikova, O, Crucifix, C, Schultz, P, Ben-Shem, A. | Deposit date: | 2019-11-01 | Release date: | 2020-02-12 | Last modified: | 2021-06-30 | Method: | ELECTRON MICROSCOPY (20 Å) | Cite: | Structure of SAGA and mechanism of TBP deposition on gene promoters. Nature, 577, 2020
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6WI4
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![BU of 6wi4 by Molmil](/molmil-images/mine/6wi4) | Caspases from Scleractinian Coral | Descriptor: | ACE-DEVD inhibitor, Caspase-3 | Authors: | Clark, A.C, Swartz, P.D. | Deposit date: | 2020-04-08 | Release date: | 2020-08-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Caspases from scleractinian coral show unique regulatory features. J.Biol.Chem., 295, 2020
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6G8S
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![BU of 6g8s by Molmil](/molmil-images/mine/6g8s) | [Ru(TAP)2(11,12-CN2-dppz)]2+ bound to d(CCGGACCCGG/CCGGGTCCGG)2 | Descriptor: | BARIUM ION, DNA (5'-D(*CP*CP*GP*GP*AP*CP*CP*CP*GP*G)-3'), DNA (5'-D(*CP*CP*GP*GP*GP*TP*CP*CP*GP*G)-3'), ... | Authors: | McQuaid, K.T, Hall, J.P, Cardin, C.J. | Deposit date: | 2018-04-09 | Release date: | 2019-04-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | X-ray Crystal Structures Show DNA Stacking Advantage of Terminal Nitrile Substitution in Ru-dppz Complexes. Chemistry, 24, 2018
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7LQW
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![BU of 7lqw by Molmil](/molmil-images/mine/7lqw) | Cryo-EM structure of NTD-directed neutralizing antibody 2-17 Fab in complex with SARS-CoV-2 S2P spike | Descriptor: | 2-17 Heavy Chain, 2-17 Light Chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gorman, J, Rapp, M, Kwong, P.D, Shapiro, L. | Deposit date: | 2021-02-15 | Release date: | 2021-03-24 | Last modified: | 2021-05-26 | Method: | ELECTRON MICROSCOPY (4.47 Å) | Cite: | Potent SARS-CoV-2 neutralizing antibodies directed against spike N-terminal domain target a single supersite. Cell Host Microbe, 29, 2021
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1AWX
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![BU of 1awx by Molmil](/molmil-images/mine/1awx) | SH3 DOMAIN FROM BRUTON'S TYROSINE KINASE, NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | BRUTON'S TYROSINE KINASE | Authors: | Hansson, H, Mattsson, P.T, Allard, P, Haapaniemi, P, Vihinen, M, Smith, C.I.E, Hard, T. | Deposit date: | 1997-10-06 | Release date: | 1998-04-08 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of the SH3 domain from Bruton's tyrosine kinase. Biochemistry, 37, 1998
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6NW2
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![BU of 6nw2 by Molmil](/molmil-images/mine/6nw2) | Structure of human RIPK1 kinase domain in complex with compound 11 | Descriptor: | (5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Fong, R, Lupardus, P.J. | Deposit date: | 2019-02-05 | Release date: | 2019-05-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Potent and selective inhibitors of receptor-interacting protein kinase 1 that lack an aromatic back pocket group. Bioorg.Med.Chem.Lett., 29, 2019
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417D
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![BU of 417d by Molmil](/molmil-images/mine/417d) | A THYMINE-LIKE BASE ANALOGUE FORMS WOBBLE PAIRS WITH ADENINE | Descriptor: | DNA (5'-D(*CP*AP*CP*GP*(C46)P*G)-3') | Authors: | Lin, P.K.T, Schuerman, M.H, Moore, G.S, Van Meervelt, L, Loakes, D, Brown, D.M, Moore, M.H. | Deposit date: | 1998-07-15 | Release date: | 1998-09-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A thymine-like base analogue forms wobble pairs with adenine in a Z-DNA duplex. J.Mol.Biol., 282, 1998
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5ENC
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![BU of 5enc by Molmil](/molmil-images/mine/5enc) | Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with N-(2,6-Dichlorobenzyl)acetamide (SGC - Diamond I04-1 fragment screening) | Descriptor: | 1,2-ETHANEDIOL, PH-interacting protein, ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide | Authors: | Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Szykowska, A, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2015-11-09 | Release date: | 2016-04-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain. Chem Sci, 7, 2016
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9B38
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![BU of 9b38 by Molmil](/molmil-images/mine/9b38) | Kainate receptor GluK2 in complex with agonist glutamate with pseudo 4-fold symmetrical ligand-binding domain layer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLUTAMIC ACID, ... | Authors: | Nadezhdin, K.D, Gangwar, S.P, Sobolevsky, A.I. | Deposit date: | 2024-03-18 | Release date: | 2024-05-22 | Last modified: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (3.36 Å) | Cite: | Kainate receptor channel opening and gating mechanism. Nature, 630, 2024
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3KM2
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6BMF
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![BU of 6bmf by Molmil](/molmil-images/mine/6bmf) | Vps4p-Vta1p complex with peptide binding to the central pore of Vps4p | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, ... | Authors: | Han, H, Monroe, N, Shen, P, Sundquist, W.I, Hill, C.P. | Deposit date: | 2017-11-14 | Release date: | 2017-12-06 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | The AAA ATPase Vps4 binds ESCRT-III substrates through a repeating array of dipeptide-binding pockets. Elife, 6, 2017
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8BT7
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![BU of 8bt7 by Molmil](/molmil-images/mine/8bt7) | Notum Inhibitor ARUK3004903 | Descriptor: | 1,2-ETHANEDIOL, 1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2022-11-28 | Release date: | 2022-12-14 | Last modified: | 2023-06-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BTI
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![BU of 8bti by Molmil](/molmil-images/mine/8bti) | Notum Inhibitor ARUK3004556 | Descriptor: | 1,2-ETHANEDIOL, 1-(4-chloranylindol-1-yl)-2-methoxy-ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2022-11-28 | Release date: | 2022-12-14 | Last modified: | 2023-06-28 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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