5K75
 
 | | IRAK4 in complex with Compound 1 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine | | Authors: | Ferguson, A.D. | | Deposit date: | 2016-05-25 | | Release date: | 2017-12-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
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3LZU
 | | Crystal Structure of a Nelfinavir Resistant HIV-1 CRF01_AE Protease variant (N88S) in Complex with the Protease Inhibitor Darunavir. | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, HIV-1 protease | | Authors: | Schiffer, C.A, Bandaranayake, R.M. | | Deposit date: | 2010-03-01 | | Release date: | 2010-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways.
J.Virol., 84, 2010
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3MBB
 | | Crystal structure of StSPL - apo form, after treatment with semicarbazide | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHATE ION, Putative sphingosine-1-phosphate lyase, ... | | Authors: | Bourquin, F, Grutter, M.G, Capitani, G. | | Deposit date: | 2010-03-25 | | Release date: | 2010-08-18 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.051 Å) | | Cite: | Structure and Function of Sphingosine-1-Phosphate Lyase, a Key Enzyme of Sphingolipid Metabolism.
Structure, 18, 2010
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3MMT
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7XK3
 | | Cryo-EM structure of Na+-pumping NADH-ubiquinone oxidoreductase from Vibrio cholerae, state 1 | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CALCIUM ION, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Kishikawa, J, Ishikawa, M, Masuya, T, Murai, M, Barquera, B, Miyoshi, H. | | Deposit date: | 2022-04-19 | | Release date: | 2022-07-20 | | Last modified: | 2022-08-10 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Cryo-EM structures of Na + -pumping NADH-ubiquinone oxidoreductase from Vibrio cholerae.
Nat Commun, 13, 2022
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5H6K
 | | DNA targeting ADP-ribosyltransferase Pierisin-1 | | Descriptor: | 1,2-ETHANEDIOL, Pierisin-1 | | Authors: | Oda, T, Hirabayashi, H, Shikauchi, G, Takamura, R, Hiraga, K, Minami, H, Hashimoto, H, Yamamoto, M, Wakabayashi, K, Sugimura, T, Shimizu, T, Sato, M. | | Deposit date: | 2016-11-14 | | Release date: | 2017-08-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of autoinhibition and activation of the DNA-targeting ADP-ribosyltransferase pierisin-1
J. Biol. Chem., 292, 2017
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7USY
 | | Structure of C. elegans TMC-1 complex with ARRD-6 | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Jeong, H, Clark, S, Gouaux, E. | | Deposit date: | 2022-04-26 | | Release date: | 2022-10-19 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (3.54 Å) | | Cite: | Structures of the TMC-1 complex illuminate mechanosensory transduction.
Nature, 610, 2022
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7USX
 | | Structure of Contracted C. elegans TMC-1 complex | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Jeong, H, Clark, S, Gouaux, E. | | Deposit date: | 2022-04-26 | | Release date: | 2022-10-19 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | Structures of the TMC-1 complex illuminate mechanosensory transduction.
Nature, 610, 2022
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7USW
 | | Structure of Expanded C. elegans TMC-1 complex | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Jeong, H, Clark, S, Gouaux, E. | | Deposit date: | 2022-04-26 | | Release date: | 2022-10-19 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structures of the TMC-1 complex illuminate mechanosensory transduction.
Nature, 610, 2022
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7T78
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7TO5
 | | HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 1] | | Descriptor: | (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
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7TO6
 | | HIV-1 wild type protease with GRL-01717A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 2] | | Descriptor: | (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
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5MC8
 | | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-D-glucal and alpha-1,2-mannobiose | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Glycosyl hydrolase family 71, ... | | Authors: | Petricevic, M, Sobala, L.F, Fernandes, P.Z, Raich, L, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | | Deposit date: | 2016-11-09 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-alpha-1,2-Mannanase.
J. Am. Chem. Soc., 139, 2017
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5F9O
 | | Crystal structure of broadly neutralizing VH1-46 germline-derived CD4-binding site-directed antibody CH235.09 in complex with HIV-1 clade A/E 93TH057 gp120 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CH235.09 Light chain, ... | | Authors: | Joyce, M.G, Mascola, J.R, Kwong, P.D. | | Deposit date: | 2015-12-10 | | Release date: | 2016-03-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Maturation Pathway from Germline to Broad HIV-1 Neutralizer of a CD4-Mimic Antibody.
Cell, 165, 2016
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7CVN
 | | The N-arylsulfonyl-indole-2-carboxamide-based inhibitors against fructose-1,6-bisphosphatase | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-(3-acetamidophenyl)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide, Fructose-1,6-bisphosphatase 1 | | Authors: | Wang, X, Zhou, J, Xu, B. | | Deposit date: | 2020-08-26 | | Release date: | 2020-09-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Design,synthesis,biological evaluation and binding mode analysis of 7-nitro-indole-N-acylarylsulfonamide-based fructose-1,6-bisphosphatase inhibitors
Chinese journal of medicinal chemistry, 30, 2020
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6ERK
 | | Crystal structure of diaminopelargonic acid aminotransferase from Psychrobacter cryohalolentis | | Descriptor: | 1,2-ETHANEDIOL, Aminotransferase, GLYCEROL, ... | | Authors: | Boyko, K.M, Nikolaeva, A.Y, Bezsudnova, E.Y, Stekhanova, T.N, Rakitina, T.V, Popov, V.O. | | Deposit date: | 2017-10-18 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Diaminopelargonic acid transaminase from Psychrobacter cryohalolentis is active towards (S)-(-)-1-phenylethylamine, aldehydes and alpha-diketones.
Appl. Microbiol. Biotechnol., 102, 2018
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6MNR
 | | Rhesus macaque anti-HIV V3 antibody DH753 with gp120 V3 ZAM18 peptide | | Descriptor: | 1,2-ETHANEDIOL, Ab DH753 heavy chain Fab fragment, Ab DH753 light chain, ... | | Authors: | Nicely, N.I. | | Deposit date: | 2018-10-02 | | Release date: | 2019-07-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.201 Å) | | Cite: | Difficult-to-neutralize global HIV-1 isolates are neutralized by antibodies targeting open envelope conformations.
Nat Commun, 10, 2019
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5O9A
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L504Y-N775S) in complex with glutamate and BPAM121 at 1.78 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 7-chloro-4-(2-fluoroethyl)-2,3-dihydro-1,2,4-benzothiadiazine 1,1-dioxide, CHLORIDE ION, ... | | Authors: | Laulumaa, S, Rovinskaja, K, Frydenvang, K.A, Kastrup, J.S. | | Deposit date: | 2017-06-16 | | Release date: | 2018-01-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | 7-Phenoxy-Substituted 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides as Positive Allosteric Modulators of alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptors with Nanomolar Potency.
J. Med. Chem., 61, 2018
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3LZS
 | | Crystal Structure of HIV-1 CRF01_AE Protease in Complex with Darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, HIV-1 protease | | Authors: | Schiffer, C.A, Bandaranayake, R.M. | | Deposit date: | 2010-03-01 | | Release date: | 2010-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways.
J.Virol., 84, 2010
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7TY6
 | | Cryo-EM structure of human Anion Exchanger 1 bound to 4,4'-Diisothiocyanatodihydrostilbene-2,2'-Disulfonic Acid (H2DIDS) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid, ... | | Authors: | Capper, M.J, Mathiharan, Y.K, Yang, S, Stone, A.C, Wacker, D. | | Deposit date: | 2022-02-11 | | Release date: | 2023-08-16 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (2.98 Å) | | Cite: | Substrate binding and inhibition of the anion exchanger 1 transporter.
Nat.Struct.Mol.Biol., 30, 2023
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7TY4
 | | Cryo-EM structure of human Anion Exchanger 1 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Band 3 anion transport protein, ... | | Authors: | Capper, M.J, Mathiharan, Y.K, Yang, S, Stone, A.C, Wacker, D. | | Deposit date: | 2022-02-11 | | Release date: | 2023-08-16 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.99 Å) | | Cite: | Substrate binding and inhibition of the anion exchanger 1 transporter.
Nat.Struct.Mol.Biol., 30, 2023
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7TYA
 | | Cryo-EM structure of human Anion Exchanger 1 modified with Diethyl Pyrocarbonate (DEPC) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Band 3 anion transport protein, ... | | Authors: | Capper, M.J, Mathiharan, Y.K, Yang, S, Stone, A.C, Wacker, D. | | Deposit date: | 2022-02-11 | | Release date: | 2023-08-16 | | Last modified: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (3.07 Å) | | Cite: | Substrate binding and inhibition of the anion exchanger 1 transporter.
Nat.Struct.Mol.Biol., 30, 2023
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7TY8
 | | Cryo-EM structure of human Anion Exchanger 1 bound to Niflumic Acid | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID, ... | | Authors: | Capper, M.J, Mathiharan, Y.K, Yang, S, Stone, A.C, Wacker, D. | | Deposit date: | 2022-02-11 | | Release date: | 2023-08-16 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.18 Å) | | Cite: | Substrate binding and inhibition of the anion exchanger 1 transporter.
Nat.Struct.Mol.Biol., 30, 2023
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5EH0
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine | | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | Deposit date: | 2015-10-27 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
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5BU6
 | | Structure of BpsB deaceylase domain from Bordetella bronchiseptica | | Descriptor: | 1,2-ETHANEDIOL, BpsB (PgaB), Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase, ... | | Authors: | Little, D.J, Bamford, N.C, Howell, P.L. | | Deposit date: | 2015-06-03 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | The Protein BpsB Is a Poly-beta-1,6-N-acetyl-d-glucosamine Deacetylase Required for Biofilm Formation in Bordetella bronchiseptica.
J.Biol.Chem., 290, 2015
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