4DO8
 
 | | Crystal structure of the muscarinic toxin MT1 | | Descriptor: | ACETATE ION, Muscarinic toxin 1, THIOCYANATE ION | | Authors: | Fruchart-Gaillard, C, Mournier, G, Vera, L, Servent, D, Stura, E.A. | | Deposit date: | 2012-02-09 | | Release date: | 2012-06-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Engineering of three-finger fold toxins creates ligands with original pharmacological profiles for muscarinic and adrenergic receptors.
Plos One, 7, 2012
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8CEI
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8CEK
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5BK3
 | | Crystal structure of the neutralizing anti-circumsporozoite protein 580 antibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 580 Antibody, heavy chain, ... | | Authors: | Scally, S.W, Bosch, A, Triller, G, Wardemann, H, Julien, J.P. | | Deposit date: | 2017-09-12 | | Release date: | 2017-12-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Natural Parasite Exposure Induces Protective Human Anti-Malarial Antibodies.
Immunity, 47, 2017
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5BK5
 | | Crystal structure of the anti-circumsporozoite protein 663 germline antibody | | Descriptor: | 663 germline antibody, heavy chain, light chain, ... | | Authors: | Scally, S.W, Bosch, A, Triller, G, Wardemann, H, Julien, J.P. | | Deposit date: | 2017-09-12 | | Release date: | 2017-12-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Natural Parasite Exposure Induces Protective Human Anti-Malarial Antibodies.
Immunity, 47, 2017
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5BK0
 | | Crystal structure of 663 Fab bound to circumsporozoite protein NANP 5-mer | | Descriptor: | 663 Antibody, heavy chain, light chain, ... | | Authors: | Scally, S.W, Bosch, A, Triller, G, Wardemann, H, Julien, J.P. | | Deposit date: | 2017-09-12 | | Release date: | 2017-12-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Natural Parasite Exposure Induces Protective Human Anti-Malarial Antibodies.
Immunity, 47, 2017
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7O2V
 | | AURORA KINASE A IN COMPLEX WITH THE AUR-A/PDK1 INHIBITOR VI8 | | Descriptor: | 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide, Aurora kinase A | | Authors: | Garau, G. | | Deposit date: | 2021-03-31 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Development of potent dual PDK1/AurA kinase inhibitors for cancer therapy: Lead-optimization, structural insights, and ADME-Tox profile.
Eur.J.Med.Chem., 226, 2021
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6XCG
 | | Histone-lysine N-methyltransferase NSD2-PWWP1 with compound UNC6934 | | Descriptor: | Histone-lysine N-methyltransferase NSD2, N-cyclopropyl-3-oxo-N-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide, UNKNOWN ATOM OR ION | | Authors: | Zhou, M.Q, Dong, A, Ingerman, L.A, Hanley, R.P, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-06-08 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Nat.Chem.Biol., 18, 2022
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8IG0
 | | Crystal structure of menin in complex with DS-1594b | | Descriptor: | (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol, DIMETHYL SULFOXIDE, Menin, ... | | Authors: | Suzuki, M, Yoneyama, T, Imai, E. | | Deposit date: | 2023-02-20 | | Release date: | 2023-03-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A novel Menin-MLL1 inhibitor, DS-1594a, prevents the progression of acute leukemia with rearranged MLL1 or mutated NPM1.
Cancer Cell Int, 23, 2023
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6F78
 | | Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid | | Descriptor: | 4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one, Aldo-keto reductase family 1 member C3, CHLORIDE ION, ... | | Authors: | Goyal, P, Wahlgren, W.Y, Friemann, R. | | Deposit date: | 2017-12-07 | | Release date: | 2018-04-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a bioisosteric scaffold hopping approach to flufenamic acid.
Eur J Med Chem, 150, 2018
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6F2U
 | | Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid | | Descriptor: | 3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Goyal, P, Wahlgren, W.Y, Friemann, R. | | Deposit date: | 2017-11-27 | | Release date: | 2018-04-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a bioisosteric scaffold hopping approach to flufenamic acid.
Eur J Med Chem, 150, 2018
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6XYT
 | | Crystal structure of the O-state of the light-driven sodium pump KR2 in the pentameric form, pH 8.0 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, EICOSANE, GLYCEROL, ... | | Authors: | Kovalev, K, Gushchin, I, Gordeliy, V. | | Deposit date: | 2020-01-31 | | Release date: | 2020-02-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular mechanism of light-driven sodium pumping.
Nat Commun, 11, 2020
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6YC0
 | | Crystal structure of the steady-state-SMX activated state of the light-driven sodium pump KR2 in the pentameric form at room temperature, pH 8.0 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, EICOSANE, GLYCEROL, ... | | Authors: | Kovalev, K, Gushchin, I, Gordeliy, V. | | Deposit date: | 2020-03-18 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Molecular mechanism of light-driven sodium pumping.
Nat Commun, 11, 2020
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6YC2
 | | Crystal structure of the light-driven sodium pump KR2 in the pentameric form at room temperature, pH 8.0 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, ALANINE, EICOSANE, ... | | Authors: | Kovalev, K, Gushchin, I, Gordeliy, V. | | Deposit date: | 2020-03-18 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular mechanism of light-driven sodium pumping.
Nat Commun, 11, 2020
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8QJZ
 | | Crystal structure of E. coli LpxH in complex with lipid X | | Descriptor: | (R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-((R)-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)TETRAHYDRO-2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE, MANGANESE (II) ION, UDP-2,3-diacylglucosamine hydrolase | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2023-09-14 | | Release date: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Antibiotic class with potent in vivo activity targeting lipopolysaccharide synthesis in Gram-negative bacteria.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8QK9
 | | Structure of E. coli LpxH in complex with JEDI-1444 | | Descriptor: | 2-[methyl(methylsulfonyl)amino]-~{N}-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide, MANGANESE (II) ION, UDP-2,3-diacylglucosamine hydrolase | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2023-09-14 | | Release date: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Antibiotic class with potent in vivo activity targeting lipopolysaccharide synthesis in Gram-negative bacteria.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8QK5
 | | Structure of K. pneumoniae LpxH in complex with EBL-3647 | | Descriptor: | 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide, MANGANESE (II) ION, UDP-2,3-diacylglucosamine hydrolase | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2023-09-14 | | Release date: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Antibiotic class with potent in vivo activity targeting lipopolysaccharide synthesis in Gram-negative bacteria.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8QK2
 | | Structure of K.pneumoniae LpxH in complex with EBL-3339 | | Descriptor: | MANGANESE (II) ION, UDP-2,3-diacylglucosamine hydrolase, ~{N}-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2023-09-14 | | Release date: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Antibiotic class with potent in vivo activity targeting lipopolysaccharide synthesis in Gram-negative bacteria.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8QKA
 | | Structure of K. pneumoniae LpxH in complex with JEDI-852 | | Descriptor: | 2-[methyl(methylsulfonyl)amino]-~{N}-(4-piperidin-1-ylsulfonylphenyl)benzamide, MANGANESE (II) ION, UDP-2,3-diacylglucosamine hydrolase | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2023-09-14 | | Release date: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Antibiotic class with potent in vivo activity targeting lipopolysaccharide synthesis in Gram-negative bacteria.
Proc.Natl.Acad.Sci.USA, 121, 2024
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6YBZ
 | | Crystal structure of the D116N mutant of the light-driven sodium pump KR2 in the pentameric form, pH 8.0 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, EICOSANE, RETINAL, ... | | Authors: | Kovalev, K, Gushchin, I, Gordeliy, V. | | Deposit date: | 2020-03-18 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Molecular mechanism of light-driven sodium pumping.
Nat Commun, 11, 2020
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6YC3
 | | Crystal structure of the light-driven sodium pump KR2 in the pentameric form, pH 8.0 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, EICOSANE, RETINAL, ... | | Authors: | Kovalev, K, Gushchin, I, Gordeliy, V. | | Deposit date: | 2020-03-18 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular mechanism of light-driven sodium pumping.
Nat Commun, 11, 2020
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6YBY
 | | Crystal structure of the D116N mutant of the light-driven sodium pump KR2 in the monomeric form, pH 4.6 | | Descriptor: | EICOSANE, RETINAL, SODIUM ION, ... | | Authors: | Kovalev, K, Gushchin, I, Gordeliy, V. | | Deposit date: | 2020-03-18 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular mechanism of light-driven sodium pumping.
Nat Commun, 11, 2020
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6YC1
 | | Crystal structure of the H30A mutant of the light-driven sodium pump KR2 in the pentameric form, pH 8.0 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, EICOSANE, RETINAL, ... | | Authors: | Kovalev, K, Gushchin, I, Gordeliy, V. | | Deposit date: | 2020-03-18 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Molecular mechanism of light-driven sodium pumping.
Nat Commun, 11, 2020
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6YC4
 | | Crystal structure of the steady-state activated state of the light-driven sodium pump KR2 in the pentameric form at room temperature, pH 8.0 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, EICOSANE, GLYCEROL, ... | | Authors: | Kovalev, K, Gushchin, I, Gordeliy, V. | | Deposit date: | 2020-03-18 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Molecular mechanism of light-driven sodium pumping.
Nat Commun, 11, 2020
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6NA5
 | | Crystal Structure of ECR in complex with NADP+ | | Descriptor: | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative crotonyl-CoA reductase | | Authors: | DeMirci, H. | | Deposit date: | 2018-12-05 | | Release date: | 2019-12-11 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Intersubunit Coupling Enables Fast CO2-Fixation by Reductive Carboxylases
Acs Cent.Sci., 2022
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