6UW6
 
 | | Cryo-EM structure of the human TRPV3 K169A mutant determined in lipid nanodisc | | Descriptor: | Transient receptor potential cation channel subfamily V member 3, [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate | | Authors: | Deng, Z, Yuan, P. | | Deposit date: | 2019-11-04 | | Release date: | 2020-07-01 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.66 Å) | | Cite: | Gating of human TRPV3 in a lipid bilayer.
Nat.Struct.Mol.Biol., 27, 2020
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7PQV
 | | MEK1 IN COMPLEX WITH COMPOUND 7 | | Descriptor: | 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Moebitz, H. | | Deposit date: | 2021-09-20 | | Release date: | 2022-03-16 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action.
J.Med.Chem., 65, 2022
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7STD
 | | SCYTALONE DEHYDRATASE PLUS INHIBITOR 4 | | Descriptor: | ((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL]-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE, CALCIUM ION, Scytalone dehydratase | | Authors: | Wawrzak, Z, Sandalova, T, Steffens, J.J, Basarab, G.S, Lundqvist, T, Lindqvist, Y, Jordan, D.B. | | Deposit date: | 1999-02-11 | | Release date: | 1999-12-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-resolution structures of scytalone dehydratase-inhibitor complexes crystallized at physiological pH.
Proteins, 35, 1999
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5OSJ
 | | Cdk2(WT) with covalent adduct at C177 | | Descriptor: | Cyclin-dependent kinase 2, ~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate | | Authors: | Craven, G, Morgan, R.M.L, Mann, D.J. | | Deposit date: | 2017-08-17 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | High-Throughput Kinetic Analysis for Target-Directed Covalent Ligand Discovery.
Angew. Chem. Int. Ed. Engl., 57, 2018
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7ZUT
 | | Penicillium expansum chimera loop1 | | Descriptor: | Antifungal protein, CHLORIDE ION, SULFATE ION | | Authors: | Gallego, F, Marina, A, Manzanares, P, Marcos, J.F, Giner Llorca, M. | | Deposit date: | 2022-05-13 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Rationally designed antifungal protein chimeras reveal new insights into structure-activity relationship.
Int.J.Biol.Macromol., 225, 2023
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7ZVH
 | | Penicillium expansum antifungal protein B | | Descriptor: | Antifungal protein, CHLORIDE ION | | Authors: | Gallego del Sol, F, Marina, A, Manzanares, P, Marcos, J.F, Giner Llorca, M. | | Deposit date: | 2022-05-16 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Rationally designed antifungal protein chimeras reveal new insights into structure-activity relationship.
Int.J.Biol.Macromol., 225, 2023
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7ZW2
 | | Penicillium expansum antifungal protein B | | Descriptor: | Antifungal protein, CHLORIDE ION | | Authors: | Gallego del Sol, F, Marina, A, Manzanares, P, Marcos, J.F, Giner Llorca, M. | | Deposit date: | 2022-05-18 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Rationally designed antifungal protein chimeras reveal new insights into structure-activity relationship.
Int.J.Biol.Macromol., 225, 2023
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7ZTF
 | | Penicillium expansum antifungal protein B | | Descriptor: | Antifungal protein, CHLORIDE ION, SODIUM ION | | Authors: | Gallego del Sol, F, Marina, A, Manzanares, P, Marcos, J.F, Giner Llorca, M. | | Deposit date: | 2022-05-10 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Rationally designed antifungal protein chimeras reveal new insights into structure-activity relationship.
Int.J.Biol.Macromol., 225, 2023
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7ZTJ
 | | Penicillium expansum antifungal protein chimera C-ter | | Descriptor: | Antifungal protein, CHLORIDE ION | | Authors: | Gallego, F, Marina, A, Manzanares, P, Marcos, J.F, Giner Llorca, M. | | Deposit date: | 2022-05-10 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Rationally designed antifungal protein chimeras reveal new insights into structure-activity relationship.
Int.J.Biol.Macromol., 225, 2023
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6UW4
 | | Cryo-EM structure of human TRPV3 determined in lipid nanodisc | | Descriptor: | SODIUM ION, Transient receptor potential cation channel subfamily V member 3, [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate | | Authors: | Deng, Z, Yuan, P. | | Deposit date: | 2019-11-04 | | Release date: | 2020-07-01 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Gating of human TRPV3 in a lipid bilayer.
Nat.Struct.Mol.Biol., 27, 2020
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7ZJS
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6SCY
 | | U34-tRNA thiolase NcsA from Methanococcus maripaludis with its [4Fe-4S] cluster | | Descriptor: | IRON/SULFUR CLUSTER, SULFATE ION, ZINC ION, ... | | Authors: | Bimai, O, Legrand, P, Golinelli-Pimpaneau, B. | | Deposit date: | 2019-07-25 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | The thiolation of uridine 34 in tRNA, which controls protein translation, depends on a [4Fe-4S] cluster in the archaeum Methanococcus maripaludis.
Sci Rep, 13, 2023
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6V9S
 | | Structure-based development of subtype-selective orexin 1 receptor antagonists | | Descriptor: | CHOLESTEROL, OLEIC ACID, Orexin receptor type 1,GlgA glycogen synthase chimera, ... | | Authors: | Hellmann, J, Drabek, M, Yin, J, Huebner, H, Kraus, F, Proell, T, Weikert, D, Kolb, P, Rosenbaum, D.M, Gmeiner, P. | | Deposit date: | 2019-12-16 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structure-based development of a subtype-selective orexin 1 receptor antagonist.
Proc.Natl.Acad.Sci.USA, 117, 2020
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4L6Z
 | | Human artd3 (parp3) - catalytic domain in complex with inhibitor STO1168 | | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2013-06-13 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
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4L7O
 | | Human artd3 (parp3) - catalytic domain in complex with inhibitor STO1542 | | Descriptor: | DIMETHYL SULFOXIDE, N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide, Poly [ADP-ribose] polymerase 3 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2013-06-14 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
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6YOE
 | | Structure of Lysozyme from SiN IMISX setup collected by still serial crystallography on crystals prelocated by 2D X-ray phase-contrast imaging | | Descriptor: | 2-(2-ETHOXYETHOXY)ETHANOL, ACETIC ACID, BROMIDE ION, ... | | Authors: | Huang, C.-Y, Martiel, I, Villanueva-Perez, P, Panepucci, E, Caffrey, M, Wang, M. | | Deposit date: | 2020-04-14 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Low-dose in situ prelocation of protein microcrystals by 2D X-ray phase-contrast imaging for serial crystallography.
Iucrj, 7, 2020
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6YOC
 | | Structure of Lysozyme from COC IMISX setup collected by still serial crystallography on crystals prelocated by 2D X-ray phase-contrast imaging | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ACETIC ACID, BROMIDE ION, ... | | Authors: | Huang, C.-Y, Martiel, I, Villanueva-Perez, P, Panepucci, E, Caffrey, M, Wang, M. | | Deposit date: | 2020-04-14 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Low-dose in situ prelocation of protein microcrystals by 2D X-ray phase-contrast imaging for serial crystallography.
Iucrj, 7, 2020
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6ET2
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6YG7
 | | Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor SB1-G-23 | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{R})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide | | Authors: | Chaikuad, A, Tan, L, Wang, J, Liang, Y, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-27 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
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6YNT
 | | Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24) | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, ... | | Authors: | Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. | | Deposit date: | 2020-04-14 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YNA
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-13 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YOF
 | | Structure of PepTSt from COC IMISX setup collected by rotation serial crystallography on crystals prelocated by 2D X-ray phase-contrast imaging | | Descriptor: | (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, 2-(2-METHOXYETHOXY)ETHANOL, Di-or tripeptide:H+ symporter, ... | | Authors: | Huang, C.-Y, Martiel, I, Villanueva-Perez, P, Panepucci, E, Caffrey, M, Wang, M. | | Deposit date: | 2020-04-14 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Low-dose in situ prelocation of protein microcrystals by 2D X-ray phase-contrast imaging for serial crystallography.
Iucrj, 7, 2020
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6YQK
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) | | Descriptor: | 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-17 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6V01
 | | structure of human KCNQ1-KCNE3-CaM complex with PIP2 | | Descriptor: | CALCIUM ION, Calmodulin-1, Potassium voltage-gated channel subfamily E member 3, ... | | Authors: | Mackinnon, R, Sun, J. | | Deposit date: | 2019-11-18 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structural Basis of Human KCNQ1 Modulation and Gating.
Cell, 180, 2020
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4IHH
 | | Chasing Acyl Carrier Protein Through a Catalytic Cycle of Lipid A Production | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4'-PHOSPHOPANTETHEINE, Acyl carrier protein, ... | | Authors: | Masoudi, A, Raetz, C.R.H, Pemble, C.W. | | Deposit date: | 2012-12-18 | | Release date: | 2013-11-13 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.132 Å) | | Cite: | Chasing acyl carrier protein through a catalytic cycle of lipid A production.
Nature, 505, 2014
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