6M4Z
 
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6M4X
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7EGR
 | | Co-crystal structure of Ac-AChBPP in complex with RgIA | | Descriptor: | MAGNESIUM ION, RgIA, Soluble acetylcholine receptor | | Authors: | Wang, X.Q, Pan, S, Fan, Y.X, Xue, Y, Zhu, X.P, Luo, S.L. | | Deposit date: | 2021-03-26 | | Release date: | 2022-04-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.503 Å) | | Cite: | Co-crystal structure of Ac-AChBPP in complex with RgIA
To Be Published
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6UIP
 | | DYRK1A Kinase Domain in Complex with a 6-azaindole Derivative, GNF2133. | | Descriptor: | 4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | DiDonato, M, Spraggon, G. | | Deposit date: | 2019-10-01 | | Release date: | 2020-03-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Selective DYRK1A Inhibitor for the Treatment of Type 1 Diabetes: Discovery of 6-Azaindole Derivative GNF2133.
J.Med.Chem., 63, 2020
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6Y4M
 | | Structure of Tubulin Tyrosine Ligase in Complex with Tb111 | | Descriptor: | (2~{R})-1-methylpiperidine-2-carboxylic acid, (2~{S},4~{R})-4-azanyl-2-methyl-5-phenyl-pentanoic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Gavrilyuk, J, Nocek, B, Rigol, S, Nicolaou, K.C, Stoll, V. | | Deposit date: | 2020-02-21 | | Release date: | 2021-03-31 | | Last modified: | 2022-11-23 | | Method: | X-RAY DIFFRACTION (3.34 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Tubulysin Analogues, Linker-Drugs, and Antibody-Drug Conjugates, Insights into Structure-Activity Relationships, and Tubulysin-Tubulin Binding Derived from X-ray Crystallographic Analysis.
J.Org.Chem., 86, 2021
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6Y4N
 | | Structure of Tubulin Tyrosine Ligase in Complex with Tb116 | | Descriptor: | (2~{R})-1-methylpiperidine-2-carboxylic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Gavrilyuk, J, Nocek, B, Rigol, S, Nicolaou, K.C, Stoll, V. | | Deposit date: | 2020-02-21 | | Release date: | 2021-03-31 | | Last modified: | 2022-11-23 | | Method: | X-RAY DIFFRACTION (2.852 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Tubulysin Analogues, Linker-Drugs, and Antibody-Drug Conjugates, Insights into Structure-Activity Relationships, and Tubulysin-Tubulin Binding Derived from X-ray Crystallographic Analysis.
J.Org.Chem., 86, 2021
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3E3U
 | | Crystal structure of Mycobacterium tuberculosis peptide deformylase in complex with inhibitor | | Descriptor: | N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide, NICKEL (II) ION, Peptide deformylase | | Authors: | Meng, W, Xu, M, Pan, S, Koehn, J. | | Deposit date: | 2008-08-08 | | Release date: | 2009-01-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Peptide deformylase inhibitors of Mycobacterium tuberculosis: synthesis, structural investigations, and biological results.
Bioorg.Med.Chem.Lett., 18, 2008
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5KLQ
 | | Crystal structure of HopZ1a in complex with IP6 and CoA | | Descriptor: | CITRIC ACID, COENZYME A, INOSITOL HEXAKISPHOSPHATE, ... | | Authors: | Zhang, Z.-M, Song, J. | | Deposit date: | 2016-06-24 | | Release date: | 2016-08-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Structure of a pathogen effector reveals the enzymatic mechanism of a novel acetyltransferase family.
Nat.Struct.Mol.Biol., 23, 2016
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5KLP
 | | Crystal structure of HopZ1a in complex with IP6 | | Descriptor: | CITRIC ACID, INOSITOL HEXAKISPHOSPHATE, Orf34 | | Authors: | Zhang, Z.-M, Song, J. | | Deposit date: | 2016-06-24 | | Release date: | 2016-08-10 | | Last modified: | 2020-10-14 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Structure of a pathogen effector reveals the enzymatic mechanism of a novel acetyltransferase family.
Nat.Struct.Mol.Biol., 23, 2016
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4RL5
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7X0F
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7X0E
 | | Structure of Pseudomonas NRPS protein, AmbB-TC in apo form | | Descriptor: | AMB antimetabolite synthase AmbB, N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]nonanamide | | Authors: | ChuYuanKee, M, Bharath, S.R, Song, H. | | Deposit date: | 2022-02-22 | | Release date: | 2022-07-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural insights into the substrate-bound condensation domains of non-ribosomal peptide synthetase AmbB.
Sci Rep, 12, 2022
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7X17
 | | Structure of Pseudomonas NRPS protein, AmbB-TC bound to Ppant-L-Ala | | Descriptor: | AMB antimetabolite synthase AmbB, S-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2R)-2-azanylpropanethioate | | Authors: | ChuYuanKee, M, Bharath, S.R, Song, H. | | Deposit date: | 2022-02-23 | | Release date: | 2022-07-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural insights into the substrate-bound condensation domains of non-ribosomal peptide synthetase AmbB.
Sci Rep, 12, 2022
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7JWW
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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7JWT
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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7JWV
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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7JWU
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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7JWS
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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7WIH
 | | Cryo-EM structure of LY2794193-bound mGlu3 | | Descriptor: | (1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 3 | | Authors: | Fang, W, Yang, F, Xu, C.J, Ling, S.L, Lin, L, Zhou, Y.X, Sun, W.J, Wang, X.M, Liu, P, Rondard, P, Pan, S, Pin, J.P, Tian, C.L, Liu, J.F. | | Deposit date: | 2022-01-03 | | Release date: | 2022-03-16 | | Last modified: | 2022-07-20 | | Method: | ELECTRON MICROSCOPY (3.68 Å) | | Cite: | Structural basis of the activation of metabotropic glutamate receptor 3.
Cell Res., 32, 2022
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7WI6
 | | Cryo-EM structure of LY341495/NAM-bound mGlu3 | | Descriptor: | 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 3 | | Authors: | Fang, W, Yang, F, Xu, C.J, Ling, S.L, Lin, L, Zhou, Y.X, Sun, W.J, Wang, X.M, Liu, P, Rondard, P, Pan, S, Pin, J.P, Tian, C.L, Liu, J.F. | | Deposit date: | 2022-01-03 | | Release date: | 2022-03-16 | | Last modified: | 2022-07-20 | | Method: | ELECTRON MICROSCOPY (3.71 Å) | | Cite: | Structural basis of the activation of metabotropic glutamate receptor 3.
Cell Res., 32, 2022
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7WI8
 | | Cryo-EM structure of inactive mGlu3 bound to LY341495 | | Descriptor: | 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 3 | | Authors: | Fang, W, Yang, F, Xu, C.J, Ling, S.L, Lin, L, Zhou, Y.X, Sun, W.J, Wang, X.M, Liu, P, Rondard, P, Pan, S, Pin, J.P, Tian, C.L, Liu, J.F. | | Deposit date: | 2022-01-03 | | Release date: | 2022-03-16 | | Last modified: | 2022-07-20 | | Method: | ELECTRON MICROSCOPY (4.17 Å) | | Cite: | Structural basis of the activation of metabotropic glutamate receptor 3.
Cell Res., 32, 2022
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