2E3E
 
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7NSL
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7ZIH
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor AG-01-128 | | Descriptor: | 8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione, DI(HYDROXYETHYL)ETHER, FE (III) ION, ... | | Authors: | Schuetz, A, Gogolin, A, Pfeifer, J, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.46890831 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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7ZIK
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor LP533401 | | Descriptor: | (2~{R})-2-azanyl-3-[4-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid, FE (III) ION, Tryptophan 5-hydroxylase 1 | | Authors: | Schuetz, A, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.58925915 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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7ZII
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-193 | | Descriptor: | 8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmethyl)-3-propyl-purine-2,6-dione, FE (III) ION, GLYCEROL, ... | | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6280005 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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7ZIJ
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-080 | | Descriptor: | 8-(1~{H}-benzimidazol-2-ylmethyl)-3-cyclopropyl-7-(phenylmethyl)purine-2,6-dione, FE (III) ION, Tryptophan 5-hydroxylase 1 | | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.94678366 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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7ZIG
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-060 | | Descriptor: | (2~{R})-2-azanyl-5-[[2-[[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]methyl]-1~{H}-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid, FE (III) ION, Tryptophan 5-hydroxylase 1 | | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.808885 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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7ZIF
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-480 | | Descriptor: | (2R)-2-azanyl-5-[[2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanyl-3H-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid, FE (III) ION, GLYCEROL, ... | | Authors: | Schuetz, A, Ziebart, N, Weise, M, Mallow, K, Pfeifer, J, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.86859715 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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8A9I
 | | PI3KC2a core in complex with PITCOIN1 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{N}-(1,3-thiazol-2-yl)ethanamide, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, ... | | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | | Deposit date: | 2022-06-28 | | Release date: | 2022-08-31 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha.
Nat.Chem.Biol., 19, 2023
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8S8A
 | | Human pyridoxal phosphatase in complex with 7,8-dihydroxyflavone without phosphate | | Descriptor: | 7,8-bis(oxidanyl)-2-phenyl-chromen-4-one, CHLORIDE ION, Chronophin, ... | | Authors: | Brenner, M, Gohla, A, Schindelin, H. | | Deposit date: | 2024-03-06 | | Release date: | 2024-06-12 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 7,8-Dihydroxyflavone is a direct inhibitor of human and murine pyridoxal phosphatase.
Elife, 13, 2024
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8QFW
 | | Murine pyridoxal phosphatase in complex with 7,8-dihydroxyflavone | | Descriptor: | 7,8-bis(oxidanyl)-2-phenyl-chromen-4-one, CITRIC ACID, Chronophin, ... | | Authors: | Schindelin, H, Gohla, A. | | Deposit date: | 2023-09-05 | | Release date: | 2024-06-12 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 7,8-Dihydroxyflavone is a direct inhibitor of human and murine pyridoxal phosphatase.
Elife, 13, 2024
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6FGC
 | | Crystal structure of Gephyrin E domain in complex with Artesunate | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | Authors: | Kasaragod, V.B, Schindelin, H. | | Deposit date: | 2018-01-10 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Elucidating the Molecular Basis for Inhibitory Neurotransmission Regulation by Artemisinins.
Neuron, 101, 2019
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6FGD
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6XZJ
 | | Structure of zVDR LBD-Calcitriol in complex with chimera 12 | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, ACETATE ION, ARG-HIS-LYS-ILE-LEU-URR-UIL-URL-GLN, ... | | Authors: | Buratto, J, Belorusova, A.Y, Rochel, N, Guichard, G. | | Deposit date: | 2020-02-04 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Basis for alpha-Helix Mimicry and Inhibition of Protein-Protein Interactions with Oligourea Foldamers.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6XZH
 | | Structure of zVDR LBD-Calcitriol in complex with chimera 10 | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, ARG-HIS-LYS-ILE-URL-URK-URL-LEU-GLN, Vitamin D3 receptor A | | Authors: | Buratto, J, Belorusova, A.Y, Rochel, N, Guichard, G. | | Deposit date: | 2020-02-04 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.372 Å) | | Cite: | Structural Basis for alpha-Helix Mimicry and Inhibition of Protein-Protein Interactions with Oligourea Foldamers.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6XZI
 | | Structure of zVDR LBD-calcitriol in complex with chimera 11 | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, ACETATE ION, ARG-HIS-LYS-ILE-LEU-URK-UIL-URL, ... | | Authors: | Buratto, J, Belorusova, A.Y, Rochel, N, Guichard, G. | | Deposit date: | 2020-02-04 | | Release date: | 2021-02-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Basis for alpha-Helix Mimicry and Inhibition of Protein-Protein Interactions with Oligourea Foldamers.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6XZK
 | | Structure of zVDR LBD-Calcitriol in complex with chimera 13 | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, ACETATE ION, GLU-ASN-ALA-UIA-URL-URY-URV-UZN-LYS, ... | | Authors: | Buratto, J, Belorusova, A.Y, Rochel, N, Guichard, G. | | Deposit date: | 2020-02-04 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis for alpha-Helix Mimicry and Inhibition of Protein-Protein Interactions with Oligourea Foldamers.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6XZV
 | | Structure of zVDR LBD-Calcitriol in complex with chimera 18 | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, URA-UIA-URL-URY-URV-UZN-LYS, Vitamin D3 receptor A | | Authors: | Buratto, J, Belorusova, A.Y, Rochel, N, Guichard, G. | | Deposit date: | 2020-02-05 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Basis for alpha-Helix Mimicry and Inhibition of Protein-Protein Interactions with Oligourea Foldamers.
Angew.Chem.Int.Ed.Engl., 60, 2021
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4TK4
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4TK2
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4TK1
 | | Geph E in complex with a GABA receptor alpha3 subunit derived peptide in space group P21212 | | Descriptor: | BETA-MERCAPTOETHANOL, GLYCEROL, Gamma-aminobutyric acid receptor subunit alpha-3, ... | | Authors: | Kasaragod, V.B, Maric, H.M, Schindelin, H. | | Deposit date: | 2014-05-25 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Molecular basis of the alternative recruitment of GABAA versus glycine receptors through gephyrin.
Nat Commun, 5, 2014
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4TK3
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6HSO
 | | Crystal structure of the ternary complex of GephE-ADP-Glycine receptor derived peptide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione), ACETATE ION, ... | | Authors: | Kasaragod, V.B, Schindelin, H. | | Deposit date: | 2018-10-01 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Elucidating the Molecular Basis for Inhibitory Neurotransmission Regulation by Artemisinins.
Neuron, 101, 2019
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4U91
 | | GephE in complex with Para-Phenyl crosslinked Glycine receptor beta subunit derived dimeric peptide | | Descriptor: | 1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione), 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Kasaragod, V.B, Maric, H.M, Schindelin, H. | | Deposit date: | 2014-08-05 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of High-Affinity Dimeric Inhibitors Targeting the Interactions between Gephyrin and Inhibitory Neurotransmitter Receptors.
Angew.Chem.Int.Ed.Engl., 54, 2015
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4U90
 | | GephE in complex with PEG crosslinked GABA receptor alpha3 subunit derived dimeric peptide | | Descriptor: | 1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione), 1,4-BUTANEDIOL, Gamma-aminobutyric acid receptor subunit alpha-3, ... | | Authors: | Kasaragod, V.B, Maric, H.M, Schindelin, H. | | Deposit date: | 2014-08-05 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of High-Affinity Dimeric Inhibitors Targeting the Interactions between Gephyrin and Inhibitory Neurotransmitter Receptors.
Angew.Chem.Int.Ed.Engl., 54, 2015
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