6U9M
 
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 16 (TC-5109) | | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ... | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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5M4N
 | | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone, ... | | Authors: | Baker, L.M, Brough, P, Surgenor, A. | | Deposit date: | 2016-10-18 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
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6MG5
 | | Structure of full-length human lambda-6A light chain JTO in complex with coumarin 1 | | Descriptor: | 7-(diethylamino)-4-methyl-2H-1-benzopyran-2-one, Light chain JTO, PHOSPHATE ION | | Authors: | Morgan, G.J, Yan, N.L, Mortenson, D.E, Stanfield, R.L, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2018-09-12 | | Release date: | 2019-04-10 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Stabilization of amyloidogenic immunoglobulin light chains by small molecules.
Proc.Natl.Acad.Sci.USA, 116, 2019
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5LC3
 | | Xray structure of mouse FAM3C ILEI monomer | | Descriptor: | Protein FAM3C | | Authors: | Johansson, P, Jansson, A. | | Deposit date: | 2016-06-19 | | Release date: | 2017-08-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The interleukin-like epithelial-mesenchymal transition inducer ILEI exhibits a non-interleukin-like fold and is active as a domain-swapped dimer.
J. Biol. Chem., 292, 2017
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6M8R
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6XHN
 | | Covalent complex of SARS-CoV main protease with 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | | Descriptor: | (3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate, 1,2-ETHANEDIOL, 3C-like proteinase | | Authors: | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | | Deposit date: | 2020-06-19 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.377 Å) | | Cite: | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.
J.Med.Chem., 63, 2020
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8T3J
 | | Crystal structure of native exfoliative toxin C (ExhC) from Mammaliicoccus sciuri | | Descriptor: | Exfoliative toxin C | | Authors: | Calil, F.A, Gismene, C, Hernandez Gonzalez, J.E, Ziem Nascimento, A.F, Santisteban, A.R.N, Arni, R.K, Barros Mariutti, R. | | Deposit date: | 2023-06-07 | | Release date: | 2023-11-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.705 Å) | | Cite: | Necrotic activity of ExhC from Mammaliicoccus sciuri is mediated by specific amino acid residues.
Int.J.Biol.Macromol., 254, 2024
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6R7X
 | | CryoEM structure of calcium-bound human TMEM16K / Anoctamin 10 in detergent (2mM Ca2+, closed form) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Anoctamin-10, CALCIUM ION, ... | | Authors: | Pike, A.C.W, Bushell, S.R, Shintre, C.A, Tessitore, A, Baronina, A, Chu, A, Mukhopadhyay, S, Shrestha, L, Chalk, R, Burgess-Brown, N.A, Love, J, Huiskonen, J.T, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-03-29 | | Release date: | 2019-05-01 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.47 Å) | | Cite: | The structural basis of lipid scrambling and inactivation in the endoplasmic reticulum scramblase TMEM16K.
Nat Commun, 10, 2019
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8SLZ
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8T3I
 | | Crystal structure of mutant exfoliative toxin C (ExhC) from Mammaliicoccus sciuri | | Descriptor: | Exfoliative toxin C | | Authors: | Gismene, C, Calil, F.A, Hernandez Gonzalez, J.E, Ziem Nascimento, A.F, Santisteban, A.R.N, Arni, R.K, Barros Mariutti, R. | | Deposit date: | 2023-06-07 | | Release date: | 2023-11-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Necrotic activity of ExhC from Mammaliicoccus sciuri is mediated by specific amino acid residues.
Int.J.Biol.Macromol., 254, 2024
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8SL1
 | | Cryo-EM structure of PAPP-A2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Judge, R.A, Stoll, V.S, Eaton, D, Hao, Q, Bratkowski, M.A. | | Deposit date: | 2023-04-20 | | Release date: | 2023-11-08 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Cryo-EM structure of human PAPP-A2 and mechanism of substrate recognition.
Commun Chem, 6, 2023
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7A0O
 | | NMR structure of flagelliform spidroin (FlagSp) N-terminal domain from Trichonephila clavipes at pH 5.5 | | Descriptor: | Flagelliform spidroin variant 1 | | Authors: | Sarr, M, Kitoka, K, Walsh-White, K.-A, Kaldmae, M, Landreh, M, Rising, A, Johansson, J, Jaudzems, K, Kronqvist, N. | | Deposit date: | 2020-08-10 | | Release date: | 2021-08-18 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The dimerization mechanism of the N-terminal domain of spider silk proteins is conserved despite extensive sequence divergence.
J.Biol.Chem., 298, 2022
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5LIA
 | | Crystal structure of murine autotaxin in complex with a small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Turnbull, A.P, Shah, P, Cheasty, A, Raynham, T, Pang, L, Owen, P. | | Deposit date: | 2016-07-14 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of potent inhibitors of the lysophospholipase autotaxin.
Bioorg. Med. Chem. Lett., 26, 2016
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5LK4
 | | Structure of the Red Fluorescent Protein mScarlet at pH 7.8 | | Descriptor: | DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Aumonier, S, Gotthard, G, Royant, A. | | Deposit date: | 2016-07-20 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | mScarlet: a bright monomeric red fluorescent protein for cellular imaging.
Nat. Methods, 14, 2017
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6UGZ
 | | Human Carbonic Anhydrase IX-mimic complexed with SB4-208 | | Descriptor: | 7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase IX-mimic, ZINC ION | | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | | Deposit date: | 2019-09-26 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.306 Å) | | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
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5LOK
 | | X-ray structure of uridine phosphorylase from Vibrio cholerae in complex with cytidine and cytosine at 1.11 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, 6-AMINOPYRIMIDIN-2(1H)-ONE, ... | | Authors: | Prokofev, I.I, Lashkov, A.A, Gabdoulkhakov, A.G, Dontsova, M.V, Betzel, C, Mikhailov, A.M. | | Deposit date: | 2016-08-09 | | Release date: | 2017-08-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.109 Å) | | Cite: | X-ray structure of uridine phosphorylase from Vibrio cholerae in complex with cytidine and cytosine at 1.11 A resolution
To Be Published
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6E81
 | | Crystal structure of the Corn aptamer in complex with ThT | | Descriptor: | 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium, POTASSIUM ION, RNA (36-MER) | | Authors: | Sjekloca, L, Ferre-D'Amare, A.R. | | Deposit date: | 2018-07-27 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.721 Å) | | Cite: | Binding between G Quadruplexes at the Homodimer Interface of the Corn RNA Aptamer Strongly Activates Thioflavin T Fluorescence.
Cell Chem Biol, 26, 2019
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7SEK
 | | Solution structure of the zinc finger domain of murine MetAP1, complexed with ZNG N-terminal peptide | | Descriptor: | COBW domain-containing protein 1,Methionine aminopeptidase 1 fusion, ZINC ION | | Authors: | Edmonds, K.A, Jordan, M.R, Thalluri, K, Wu, H, Di Marchi, R, Giedroc, D.P. | | Deposit date: | 2021-09-30 | | Release date: | 2022-06-01 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Zn-regulated GTPase metalloprotein activator 1 modulates vertebrate zinc homeostasis.
Cell, 185, 2022
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8GM6
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7A0I
 | | NMR structure of flagelliform spidroin (FlagSp) N-terminal domain from Trichonephila clavipes at pH 7.2 | | Descriptor: | Flagelliform spidroin variant 1 | | Authors: | Sarr, M, Kitoka, K, Walsh-White, K.-A, Kaldmae, M, Landreh, M, Rising, A, Johansson, J, Jaudzems, K, Kronqvist, N. | | Deposit date: | 2020-08-09 | | Release date: | 2021-08-18 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The dimerization mechanism of the N-terminal domain of spider silk proteins is conserved despite extensive sequence divergence.
J.Biol.Chem., 298, 2022
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6OL2
 | | Crystallography of novel WNK1 and WNK3 inhibitors discovered from high-throughput-screening | | Descriptor: | ACETATE ION, GLYCEROL, N-[2-(5,8-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]-2-iodobenzamide, ... | | Authors: | Chlebowicz, J, Akella, R, Sekulski, K, Humphreys, J.M, Durbacz, M.Z, He, H, Rodan, A, Posner, B, Goldsmith, E.J. | | Deposit date: | 2019-04-15 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystallography of novel WNK1 and WNK3 inhibitors discovered from high throughput screening
To Be Published
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5M0Y
 | | Crystal Structure of the CohScaA-XDocCipB type II complex from Clostridium thermocellum at 1.5Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Cellulosome anchoring protein cohesin region, ... | | Authors: | Pinheiro, B.A, Bras, J.L, Carvalho, A.L, Fontes, C.M.G.A. | | Deposit date: | 2016-10-06 | | Release date: | 2017-09-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Diverse specificity of cellulosome attachment to the bacterial cell surface.
Sci Rep, 6, 2016
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8SMG
 | | Structure of SPO1 phage Tad2 in complex with 1''-2' gcADPR | | Descriptor: | (1S,3R,4R,6R,9S,11R,14R,15S,16R,18R)-4-(6-amino-9H-purin-9-yl)-9,11,15,16,18-pentahydroxy-2,5,8,10,12,17-hexaoxa-9lambda~5~,11lambda~5~-diphosphatricyclo[12.2.1.1~3,6~]octadecane-9,11-dione, Gp34.65 | | Authors: | Lu, A, Yirmiya, E, Leavitt, A, Avraham, C, Osterman, I, Garb, J, Antine, S.P, Mooney, S.E, Hobbs, S.J, Amitai, G, Sorek, R, Kranzusch, P.J. | | Deposit date: | 2023-04-26 | | Release date: | 2023-11-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Phages overcome bacterial immunity via diverse anti-defence proteins.
Nature, 625, 2024
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5IJ5
 | | Crystal structure of Equine Serum Albumin in the presence of 50 mM zinc at pH 4.5 | | Descriptor: | GLYCEROL, Serum albumin, ZINC ION | | Authors: | Handing, K.B, Majorek, K.A, Shabalin, I.G, Cymborowski, M.T, Zheng, H, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2016-03-01 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Circulatory zinc transport is controlled by distinct interdomain sites on mammalian albumins.
Chem Sci, 7, 2016
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8T2R
 | | Structure of a group II intron ribonucleoprotein in the pre-ligation (pre-2F) state | | Descriptor: | 5'exon, AMMONIUM ION, CALCIUM ION, ... | | Authors: | Xu, L, Liu, T, Chung, K, Pyle, A.M. | | Deposit date: | 2023-06-06 | | Release date: | 2023-11-22 | | Last modified: | 2024-01-03 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural insights into intron catalysis and dynamics during splicing.
Nature, 624, 2023
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