5X7D
 
 | | Structure of beta2 adrenoceptor bound to carazolol and an intracellular allosteric antagonist | | Descriptor: | (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol, 1,4-BUTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Liu, X, Ahn, S, Kahsai, A.W, Meng, K.-C, Latorraca, N.R, Pani, B, Venkatakrishnan, A.J, Masoudi, A, Weis, W.I, Dror, R.O, Chen, X, Lefkowitz, R.J, Kobilka, B.K. | | Deposit date: | 2017-02-25 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.703 Å) | | Cite: | Mechanism of intracellular allosteric beta 2AR antagonist revealed by X-ray crystal structure.
Nature, 548, 2017
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2K5J
 | | Solution structure of protein yiiF from Shigella flexneri serotype 5b (strain 8401) . Northeast Structural Genomics Consortium target sft1 | | Descriptor: | uncharacterized protein yiiF | | Authors: | Wu, Y, Singarapu, K, Semesi, A, Yee, A, Bansal, S, Prestegard, J, Arrowsmith, C, Szyperski, T, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2008-06-28 | | Release date: | 2008-08-26 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | Solution structure of protein yiiF from Shigella flexneri serotype 5b (strain 8401) . Northeast Structural Genomics Consortium target sft1
To be Published
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7AWI
 | | Crystal structure of human butyrylcholinesterase in complex with tert-butyl 3-(((2-((1-benzyl-1H-indol-4-yl)oxy)ethyl)amino)methyl]piperidine-1-carboxylate | | Descriptor: | 2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Goral, I, Wieckowska, A. | | Deposit date: | 2020-11-08 | | Release date: | 2021-09-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT 6 R antagonists with beta-amyloid anti-aggregation properties.
Eur.J.Med.Chem., 225, 2021
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7AWG
 | | Crystal structure of human butyrylcholinesterase in complex with (2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)(benzyl)amine | | 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, Wichur, T, Wieckowska, A. | | Deposit date: | 2020-11-08 | | Release date: | 2021-09-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT 6 R antagonists with beta-amyloid anti-aggregation properties.
Eur.J.Med.Chem., 225, 2021
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6FPV
 | | A llama-derived JBP1-targeting nanobody | | Descriptor: | GLYCEROL, Nanobody | | Authors: | van Beusekom, B, Adamopoulos, A, Heidebrecht, T, Joosten, R.P, Perrakis, A. | | Deposit date: | 2018-02-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Characterization and structure determination of a llama-derived nanobody targeting the J-base binding protein 1.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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7AWH
 | | Crystal structure of human butyrylcholinesterase in complex with tert-butyl 3-(((2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)amino)methyl)piperidine-1-carboxylate | | 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, Wichur, T, Wieckowska, A. | | Deposit date: | 2020-11-08 | | Release date: | 2021-09-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT 6 R antagonists with beta-amyloid anti-aggregation properties.
Eur.J.Med.Chem., 225, 2021
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4MKB
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7B1O
 | | Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complex with compound 22 | | Descriptor: | 4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lammens, A, Krapp, S, Lewis, R.T, Hamilton, M.M. | | Deposit date: | 2020-11-25 | | Release date: | 2021-09-29 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
J.Med.Chem., 64, 2021
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5XXO
 | | Crystal structure of mutant (D286N) GH3 beta-glucosidase from Bacteroides thetaiotaomicron in complex with sophorotriose | | Descriptor: | DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, Periplasmic beta-glucosidase, ... | | Authors: | Nakajima, M, Ishiguro, R, Tanaka, N, Abe, K, Maeda, T, Miyanaga, A, Takahash, Y, Sugimoto, N, Nakai, H, Taguchi, H. | | Deposit date: | 2017-07-04 | | Release date: | 2017-12-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Function and structure relationships of a beta-1,2-glucooligosaccharide-degrading beta-glucosidase.
FEBS Lett., 591, 2017
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5XXQ
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4MK9
 | | Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 12 (N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide) | | Descriptor: | GLYCEROL, N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | | Authors: | Harris, S.F, Wong, A. | | Deposit date: | 2013-09-04 | | Release date: | 2013-10-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
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5XXL
 | | Crystal structure of GH3 beta-glucosidase from Bacteroides thetaiotaomicron | | Descriptor: | DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, Periplasmic beta-glucosidase, ... | | Authors: | Nakajima, M, Ishiguro, R, Tanaka, N, Abe, K, Maeda, T, Miyanaga, A, Takahash, Y, Sugimoto, N, Nakai, H, Taguchi, H. | | Deposit date: | 2017-07-04 | | Release date: | 2017-12-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Function and structure relationships of a beta-1,2-glucooligosaccharide-degrading beta-glucosidase.
FEBS Lett., 591, 2017
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5XXN
 | | Crystal Structure of mutant (D286N) beta-glucosidase from Bacteroides thetaiotaomicron in complex with sophorose | | Descriptor: | DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, Periplasmic beta-glucosidase, ... | | Authors: | Nakajima, M, Ishiguro, R, Tanaka, N, Abe, K, Maeda, T, Miyanaga, A, Takahashi, Y, Sugimono, N, Nakai, H, Taguchi, H. | | Deposit date: | 2017-07-04 | | Release date: | 2017-12-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Function and structure relationships of a beta-1,2-glucooligosaccharide-degrading beta-glucosidase.
FEBS Lett., 591, 2017
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2KQA
 | | The solution structure of the fungal elicitor Cerato-Platanin | | Descriptor: | Cerato-platanin | | Authors: | Oliveira, A.L, Gallo, M, Pazzagli, L, Cappugi, G, Scala, A, Cicero, D.O, Pantera, B, Spisni, A, Benedetti, C.E, Pertinhez, T.A. | | Deposit date: | 2009-11-03 | | Release date: | 2011-03-23 | | Last modified: | 2011-07-13 | | Method: | SOLUTION NMR | | Cite: | The solution structure of the fungal elicitor Cerato-Platanin
To be Published
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2KBO
 | | Structure, interaction, and real-time monitoring of the enzymatic reaction of wild type APOBEC3G | | Descriptor: | DNA dC->dU-editing enzyme APOBEC-3G, ZINC ION | | Authors: | Furukawa, A, Nagata, T, Matsugami, A, Habu, Y, Sugiyama, R, Hayashi, F, Kobayashi, N, Yokoyama, S, Takaku, H, Katahira, M. | | Deposit date: | 2008-12-04 | | Release date: | 2009-02-03 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structure, interaction and real-time monitoring of the enzymatic reaction of wild-type APOBEC3G
Embo J., 28, 2009
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7ALV
 | | Crystal Structure of NLRP3 NACHT domain in complex with a potent inhibitor | | Descriptor: | 1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea, ADENOSINE-5'-DIPHOSPHATE, NACHT, ... | | Authors: | Dekker, C, Hinniger, A. | | Deposit date: | 2020-10-07 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.835 Å) | | Cite: | Crystal Structure of NLRP3 NACHT Domain With an Inhibitor Defines Mechanism of Inflammasome Inhibition.
J.Mol.Biol., 433, 2021
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7B7G
 | | BAZ2A bromodomain in complex with compounds MS04 and B11 | | Descriptor: | 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine, 5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | | Deposit date: | 2020-12-10 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.428 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7ALL
 | | A single sulfatase is required for metabolism of colonic mucin O-glycans and intestinal colonization by a symbiotic human gut bacterium (BT4683-S1_4) | | Descriptor: | Arylsulfatase, CALCIUM ION, IODIDE ION, ... | | Authors: | Sofia de Jesus Vaz Luis, A, Martens, E.C, Basle, A, Cartmell, A. | | Deposit date: | 2020-10-06 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | A single sulfatase is required to access colonic mucin by a gut bacterium.
Nature, 598, 2021
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2KDE
 | | NMR structure of major S5a (196-306):K48 linked diubiquitin species | | Descriptor: | 26S proteasome non-ATPase regulatory subunit 4, Ubiquitin | | Authors: | Zhang, N, Wang, Q, Ehlinger, A, Randles, L, Lary, J.W, Kang, Y, Haririnia, A, Cole, J.L, Fushman, D, Walters, K.J. | | Deposit date: | 2009-01-06 | | Release date: | 2009-09-01 | | Last modified: | 2022-03-16 | | Method: | SOLUTION NMR | | Cite: | Structure of the s5a:k48-linked diubiquitin complex and its interactions with rpn13.
Mol.Cell, 35, 2009
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7B82
 | | BAZ2A bromodomain in complex with triazole compound MS04-TN03 | | Descriptor: | (2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | | Deposit date: | 2020-12-12 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7B7I
 | | BAZ2A bromodomain in complex with triazole compound MS04-TN02 | | Descriptor: | 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | | Deposit date: | 2020-12-10 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7B7B
 | | BAZ2A bromodomain in complex with triazole compound MS04 | | Descriptor: | 5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | | Deposit date: | 2020-12-10 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7AN1
 | | A single sulfatase is required for metabolism of colonic mucin O-glycans and intestinal colonization by a symbiotic human gut bacterium (BT1636-S1_20) | | Descriptor: | Arylsulfatase, CALCIUM ION, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Sofia de Jesus Vaz Luis, A, Basle, A, Martens, E.C, Cartmell, A. | | Deposit date: | 2020-10-10 | | Release date: | 2021-10-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A single sulfatase is required to access colonic mucin by a gut bacterium.
Nature, 598, 2021
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7ANB
 | | A single sulfatase is required for metabolism of colonic mucin O-glycans and intestinal colonization by a symbiotic human gut bacterium (BT1622-S1_20) | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, N-acetylgalactosamine-6-sulfatase, ... | | Authors: | Sofia de Jesus Vaz Luis, A, Basle, A, Martens, E.C, Cartmell, A. | | Deposit date: | 2020-10-11 | | Release date: | 2021-10-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A single sulfatase is required to access colonic mucin by a gut bacterium.
Nature, 598, 2021
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2KLS
 | | Apo-form of the second Ca2+ binding domain of NCX1.4 | | Descriptor: | Sodium/calcium exchanger 1 | | Authors: | Hilge, M, Aelen, J, Foarce, A, Perrakis, A, Vuister, G.W. | | Deposit date: | 2009-07-08 | | Release date: | 2009-08-18 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Ca2+ regulation in the Na+/Ca2+ exchanger features a dual electrostatic switch mechanism.
Proc.Natl.Acad.Sci.USA, 106, 2009
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