7AVA
 
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6PW7
 | | X-ray crystal structure of C. elegans STIM EF-SAM domain | | Descriptor: | CALCIUM ION, Stromal interaction molecule 1 | | Authors: | Enomoto, M, Nishikawa, T, Back, S.I, Ishiyama, N, Zheng, L, Stathopulos, P.B, Ikura, M. | | Deposit date: | 2019-07-22 | | Release date: | 2019-11-13 | | Last modified: | 2020-02-12 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Coordination of a Single Calcium Ion in the EF-hand Maintains the Off State of the Stromal Interaction Molecule Luminal Domain.
J.Mol.Biol., 432, 2020
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3COU
 | | Crystal structure of human Nudix motif 16 (NUDT16) | | Descriptor: | Nucleoside diphosphate-linked moiety X motif 16 | | Authors: | Tresaugues, L, Moche, M, Arrowsmith, C.H, Berglund, H, Busam, R.D, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Karlberg, T, Kotenyova, T, Lehtio, L, Nilsson, M.E, Nyman, T, Persson, C, Sagemark, J, Schueler, H, Svensson, L, Thorsell, A.G, Van Den Berg, S, Welin, M, Weigelt, J, Wikstrom, M, Nordlund, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-03-29 | | Release date: | 2008-04-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of human Nudix motif 16 (NUDT16).
To be Published
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7QG7
 | | SARS-CoV-2 macrodomain Nsp3b bound to the remdesivir nucleoside GS-441524 | | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile, 1,2-ETHANEDIOL, Papain-like protease nsp3 | | Authors: | Wollenhaupt, J, Linhard, V, Sreeramulu, S, Weiss, M.S, Schwalbe, H. | | Deposit date: | 2021-12-07 | | Release date: | 2021-12-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Binding Adaptation of GS-441524 Diversifies Macro Domains and Downregulates SARS-CoV-2 de-MARylation Capacity.
J.Mol.Biol., 434, 2022
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7QIA
 | | Structure of apo-EleNRMT in complex with two nanobodies at 3.5A | | Descriptor: | Divalent metal cation transporter, Nanobody 1, Nanobody 2 | | Authors: | Ramanadane, K, Straub, M.S, Dutzler, R, Manatschal, C. | | Deposit date: | 2021-12-14 | | Release date: | 2021-12-29 | | Last modified: | 2022-02-02 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural and functional properties of a magnesium transporter of the SLC11/NRAMP family.
Elife, 11, 2022
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7QIC
 | | Structure of magnesium-bound EleNRMT in complex with two nanobodies at 4.1A | | Descriptor: | Divalent metal cation transporter, MAGNESIUM ION, Nanobody 1, ... | | Authors: | Ramanadane, K, Straub, M.S, Dutzler, R, Manatschal, C. | | Deposit date: | 2021-12-14 | | Release date: | 2021-12-29 | | Last modified: | 2022-02-02 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Structural and functional properties of a magnesium transporter of the SLC11/NRAMP family.
Elife, 11, 2022
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8S99
 | | Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 | | Descriptor: | (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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7XJO
 | | Crystal structure of human MMP-2 catalytic domain in complex with inhibitor | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kamitani, M, Mima, M, Takeuchi, T. | | Deposit date: | 2022-04-18 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Aryloxyphenyl-Heptapeptide Hybrids as Potent and Selective Matrix Metalloproteinase-2 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis.
J.Med.Chem., 65, 2022
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6QF1
 | | X-Ray structure of Proteinase K crystallized on a silicon chip | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, Proteinase K | | Authors: | Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A. | | Deposit date: | 2019-01-09 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.737 Å) | | Cite: | On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies.
Iucrj, 6, 2019
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7XGJ
 | | Crystal structure of human MMP-2 catalytic domain in complex with inhibitor | | Descriptor: | CALCIUM ION, GZS-ASN-ASP-ALA-LEU-IML-EOE-NH2, Matrix metalloproteinase-2, ... | | Authors: | Kamitani, M, Mima, M, Takeuchi, T. | | Deposit date: | 2022-04-05 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of Aryloxyphenyl-Heptapeptide Hybrids as Potent and Selective Matrix Metalloproteinase-2 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis.
J.Med.Chem., 65, 2022
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8S9A
 | | Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279 | | Descriptor: | (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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8S98
 | | Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 | | Descriptor: | (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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6QAC
 | | Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3-cycloheptylpropyl)-3-(1H-indol-3-yl)propanamide | | Descriptor: | (2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.771 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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7QJI
 | | X-Ray Structure of apo-EleNRMT in complex with two Nanobodies at 4.1A | | Descriptor: | Divalent metal cation transporter, Elen-Nanobody-complex | | Authors: | Ramanadane, K, Straub, M.S, Dutzler, R, Manatschal, C. | | Deposit date: | 2021-12-16 | | Release date: | 2022-02-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (4.1 Å) | | Cite: | Structural and functional properties of a magnesium transporter of the SLC11/NRAMP family.
Elife, 11, 2022
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7QJJ
 | | X-Ray Structure of a Mn2+ soak of EleNRMT in complex with two Nanobodies at 4.6A | | Descriptor: | Divalent metal cation transporter, Elen-Nb1-Nb2, MANGANESE (II) ION | | Authors: | Ramanadane, K, Straub, M.S, Dutzler, R, Manatschal, C. | | Deposit date: | 2021-12-16 | | Release date: | 2022-02-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (4.6 Å) | | Cite: | Structural and functional properties of a magnesium transporter of the SLC11/NRAMP family.
Elife, 11, 2022
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6QAD
 | | Human Butyrylcholinesterase in complex with ((S)-2-(butylamino)-N-(2-(4-(dimethylamino)cyclohexyl)ethyl)-3-(1H-indol-3-yl)propanamide | | Descriptor: | (2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.497 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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8G8W
 | | Molecular mechanism of nucleotide inhibition of human uncoupling protein 1 | | Descriptor: | CARDIOLIPIN, GUANOSINE-5'-TRIPHOSPHATE, Mitochondrial brown fat uncoupling protein 1, ... | | Authors: | Gogoi, P, Jones, S.A, Ruprecht, J.J, King, M.S, Lee, Y, Zogg, T, Pardon, E, Chand, D, Steimle, S, Copeman, D, Cotrim, C.A, Steyaert, J, Crichton, P.G, Moiseenkova-Bell, V, Kunji, E.R.S. | | Deposit date: | 2023-02-20 | | Release date: | 2023-06-07 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural basis of purine nucleotide inhibition of human uncoupling protein 1.
Sci Adv, 9, 2023
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6QAE
 | | Human Butyrylcholinesterase in complex with (S)-N2-butyl-N1-(2-cycloheptylethyl)-3-(1H-indol-3-yl)-N1,N2-dimethylpropane-1,2-diamine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Cholinesterase, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.487 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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4PBU
 | | Serial Time-resolved crystallography of Photosystem II using a femtosecond X-ray laser The S1 state | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE, ... | | Authors: | Kupitz, C, Basu, S, Grotjohann, I, Fromme, R, Zatsepin, N, Rendek, K.N, Hunter, M, Shoeman, R.L, White, T.A, Wang, D, James, D, Yang, J.H, Cobb, D.E, Reeder, B, Sierra, R.G, Liu, H, Barty, A, Aquila, A, Deponte, D, Kirian, R.A, Bari, S, Bergkamp, J.J, Beyerlein, K, Bogan, M.J, Caleman, C, Chao, T.-C, Conrad, C.E, Davis, K.M, Fleckenstein, H, Galli, L, Hau-Riege, S.P, Kassemeyer, S, Laksmono, H, Liang, M, Lomb, L, Marchesini, S, Martin, A.V, Messerschmidt, M, Milathianaki, D, Nass, K, Ros, A, Roy-Chowdhury, S, Schmidt, K, Seibert, M, Steinbrener, J, Stellato, F, Yan, L, Yoon, C, Moore, T.A, Moore, A.L, Pushkar, Y, Williams, G.J, Boutet, S, Doak, R.B, Weierstall, U, Frank, M, Chapman, H.N, Spence, J.C.H, Fromme, P. | | Deposit date: | 2014-04-13 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (5 Å) | | Cite: | Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser.
Nature, 513, 2014
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5YGV
 | | Crystal structure of the abscisic acid receptor PYR1 in complex with an antagonist | | Descriptor: | (2Z,4E)-3-methyl-5-[(1S,4S)-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid, Abscisic acid receptor PYR1 | | Authors: | Akiyama, T, Sue, M, Takeuchi, J, Mimura, N, Okamoto, M, Monda, K, Iba, K, Ohnishi, T, Todoroki, Y, Yajima, S. | | Deposit date: | 2017-09-27 | | Release date: | 2018-04-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Chemical Design of Abscisic Acid Antagonists That Block PYL-PP2C Receptor Interactions.
ACS Chem. Biol., 13, 2018
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6Q6F
 | | Crystal structure of IDH1 R132H in complex with HMS101 | | Descriptor: | (2~{R})-2-[2-[(3~{R})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-dimethyl-piperazine, Isocitrate dehydrogenase [NADP] cytoplasmic | | Authors: | Chaturvedi, A, Goparaju, R, Gupta, C, Kluenemann, T, Araujo Cruz, M.M, Kloos, A, Goerlich, K, Schottmann, R, Struys, E.A, Ganser, A, Preller, M, Heuser, M. | | Deposit date: | 2018-12-10 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | In vivo efficacy of mutant IDH1 inhibitor HMS-101 and structural resolution of distinct binding site.
Leukemia, 34, 2020
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6QAA
 | | Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(2-cycloheptylethyl)-3-(1H-indol-3-yl)propanamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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5Y8Y
 | | Crystal Structure Analysis of the BRD4 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromanyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide, Bromodomain-containing protein 4, ... | | Authors: | Xu, Y, Zhang, Y, Song, M, Wang, C. | | Deposit date: | 2017-08-21 | | Release date: | 2018-06-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC)
J. Med. Chem., 61, 2018
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5Y9N
 | | Crystal structure of Pyrococcus furiosus PbaA (monoclinic form), an archaeal homolog of proteasome-assembly chaperone | | Descriptor: | CHLORIDE ION, PbaA | | Authors: | Yagi-Utsumi, M, Sikdar, A, Kozai, T, Inoue, R, Sugiyama, M, Uchihashi, T, Satoh, T, Kato, K. | | Deposit date: | 2017-08-26 | | Release date: | 2018-01-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Conversion of functionally undefined homopentameric protein PbaA into a proteasome activator by mutational modification of its C-terminal segment conformation
Protein Eng. Des. Sel., 31, 2018
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5YBW
 | | Crystal structure of pyridoxal 5'-phosphate-dependent aspartate racemase | | Descriptor: | Aspartate racemase | | Authors: | Mizobuchi, T, Nonaka, R, Yoshimura, M, Abe, K, Takahashi, S, Kera, Y, Goto, M. | | Deposit date: | 2017-09-05 | | Release date: | 2017-12-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of a pyridoxal 5'-phosphate-dependent aspartate racemase derived from the bivalve mollusc Scapharca broughtonii
Acta Crystallogr F Struct Biol Commun, 73, 2017
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