8RKR
| Structure of human DELTA-1-PYRROLINE-5-CARBOXYLATE DEHYDROGENASE (ALDH4A1) complexed with a monophosphate-tweezer | Descriptor: | (1R,5S,9S,16R,20R,24S,28S,35R)-22-(Dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaen-3-ol, BENZOIC ACID, Delta-1-pyrroline-5-carboxylate dehydrogenase, ... | Authors: | Porfetye, A.T, Vetter, I.R. | Deposit date: | 2023-12-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | How Do Molecular Tweezers Bind to Proteins? Lessons from X-ray Crystallography. Molecules, 29, 2024
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8RKQ
| Structure of human DELTA-1-PYRROLINE-5-CARBOXYLATE DEHYDROGENASE (ALDH4A1) complexed with the molecular tweezer CLR01 | Descriptor: | (1R,5S,9S,16R,20R,24S,28S,35R)-3,22-Bis(dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaene, Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial | Authors: | Porfetye, A.T, Vetter, I.R. | Deposit date: | 2023-12-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | How Do Molecular Tweezers Bind to Proteins? Lessons from X-ray Crystallography. Molecules, 29, 2024
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3DN0
| Pentafluorobenzene binding in the hydrophobic cavity of T4 lysozyme L99A mutant | Descriptor: | 1,2,3,4,5-pentafluorobenzene, 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, ... | Authors: | Liu, L, Matthews, B.W. | Deposit date: | 2008-07-01 | Release date: | 2008-11-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Halogenated benzenes bound within a non-polar cavity in T4 lysozyme provide examples of I...S and I...Se halogen-bonding. J.Mol.Biol., 385, 2009
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5GEP
| SULFITE REDUCTASE HEMOPROTEIN CARBON MONOXIDE COMPLEX REDUCED WITH CRII EDTA | Descriptor: | CARBON MONOXIDE, IRON/SULFUR CLUSTER, POTASSIUM ION, ... | Authors: | Crane, B.R, Getzoff, E.D. | Deposit date: | 1997-07-10 | Release date: | 1998-01-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Probing the catalytic mechanism of sulfite reductase by X-ray crystallography: structures of the Escherichia coli hemoprotein in complex with substrates, inhibitors, intermediates, and products. Biochemistry, 36, 1997
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3DMZ
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3DN2
| Bromopentafluorobenzene binding in the hydrophobic cavity of T4 lysozyme L99A mutant | Descriptor: | 1-bromo-2,3,4,5,6-pentafluorobenzene, 2-HYDROXYETHYL DISULFIDE, Lysozyme, ... | Authors: | Liu, L, Matthews, B.W. | Deposit date: | 2008-07-01 | Release date: | 2008-11-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Halogenated benzenes bound within a non-polar cavity in T4 lysozyme provide examples of I...S and I...Se halogen-bonding. J.Mol.Biol., 385, 2009
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3DN1
| Chloropentafluorobenzene binding in the hydrophobic cavity of T4 lysozyme L99A mutant | Descriptor: | 1-chloro-2,3,4,5,6-pentafluorobenzene, 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, ... | Authors: | Liu, L, Matthews, B.W. | Deposit date: | 2008-07-01 | Release date: | 2008-11-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Halogenated benzenes bound within a non-polar cavity in T4 lysozyme provide examples of I...S and I...Se halogen-bonding. J.Mol.Biol., 385, 2009
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4HN4
| Tryptophan synthase in complex with alpha aminoacrylate E(A-A) form and the F9 inhibitor in the alpha site | Descriptor: | 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, BICINE, ... | Authors: | Hilario, E, Niks, D, Dunn, M.F, Mueller, L.J, Fan, L. | Deposit date: | 2012-10-18 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Allostery and substrate channeling in the tryptophan synthase bienzyme complex: evidence for two subunit conformations and four quaternary states. Biochemistry, 52, 2013
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3KFI
| Major mouse urinary protein IV complexed with 2,5-dimethylpyrazine | Descriptor: | 2,5-dimethylpyrazine, CHLORIDE ION, Major urinary protein 4 | Authors: | Perez-Miller, S, Zou, Q, Hurley, T.D. | Deposit date: | 2009-10-27 | Release date: | 2010-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | High resolution X-ray structures of mouse major urinary protein nasal isoform in complex with pheromones. Protein Sci., 19, 2010
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3DN8
| Iodopentafluorobenzene binding in the hydrophobic cavity of T4 lysozyme L99A mutant (seleno version) | Descriptor: | 1,2,3,4,5-pentafluoro-6-iodobenzene, 2-HYDROXYETHYL DISULFIDE, BETA-MERCAPTOETHANOL, ... | Authors: | Liu, L, Matthews, B.W. | Deposit date: | 2008-07-01 | Release date: | 2008-11-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Halogenated benzenes bound within a non-polar cavity in T4 lysozyme provide examples of I...S and I...Se halogen-bonding. J.Mol.Biol., 385, 2009
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3DN6
| 1,3,5-trifluoro-2,4,6-trichlorobenzene binding in the hydrophobic cavity of T4 lysozyme L99A mutant | Descriptor: | 1,3,5-trichloro-2,4,6-trifluorobenzene, 2-HYDROXYETHYL DISULFIDE, Lysozyme, ... | Authors: | Liu, L, Matthews, B.W. | Deposit date: | 2008-07-01 | Release date: | 2008-11-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Halogenated benzenes bound within a non-polar cavity in T4 lysozyme provide examples of I...S and I...Se halogen-bonding. J.Mol.Biol., 385, 2009
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3GEO
| SULFITE REDUCTASE HEMOPROTEIN NITRITE COMPLEX | Descriptor: | IRON/SULFUR CLUSTER, NITRITE ION, SIROHEME, ... | Authors: | Crane, B.R, Getzoff, E.D. | Deposit date: | 1997-07-10 | Release date: | 1998-01-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Probing the catalytic mechanism of sulfite reductase by X-ray crystallography: structures of the Escherichia coli hemoprotein in complex with substrates, inhibitors, intermediates, and products. Biochemistry, 36, 1997
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4M4R
| Epha4 ectodomain complex with ephrin a5 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ephrin type-A receptor 4, ... | Authors: | Xu, K, Tsvetkova-Robev, D, Xu, Y, Goldgur, Y, Chan, Y.-P, Himanen, J.P, Nikolov, D.B. | Deposit date: | 2013-08-07 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Insights into Eph receptor tyrosine kinase activation from crystal structures of the EphA4 ectodomain and its complex with ephrin-A5. Proc.Natl.Acad.Sci.USA, 110, 2013
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5DYZ
| Crystal structure of Asp251Gly/Gln307His mutant of cytochrome P450 BM3 in complex with N-palmitoylglycine | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, N-PALMITOYLGLYCINE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Di Nardo, G, Dell'Angelo, V, Gilardi, G. | Deposit date: | 2015-09-25 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.967 Å) | Cite: | Subtle structural changes in the Asp251Gly/Gln307His P450 BM3 mutant responsible for new activity toward diclofenac, tolbutamide and ibuprofen. Arch.Biochem.Biophys., 602, 2016
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5EC9
| Retinoic acid receptor alpha in complex with chiral dihydrobenzofuran benzoic acid 9a and a fragment of the coactivator TIF2 | Descriptor: | 4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid, LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP, Retinoic acid receptor RXR-alpha | Authors: | Leysen, S, Ottmann, C, Schafer, A, Scheepstra, M, Brunsveld, L, Sunden, R, Ma, J.N, Burnstein, E.S, Olsson, R. | Deposit date: | 2015-10-20 | Release date: | 2016-03-09 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Chiral Dihydrobenzofuran Acids Show Potent Retinoid X Receptor-Nuclear Receptor Related 1 Protein Dimer Activation. J.Med.Chem., 59, 2016
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6I0W
| Human Carbonic Anhydrase II in complex with 4-Methoxybenzenesulfonamide | Descriptor: | 4-methoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-10-26 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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4GEP
| SULFITE REDUCTASE HEMOPROTEIN CYANIDE COMPLEX REDUCED WITH CRII EDTA | Descriptor: | CYANIDE ION, IRON/SULFUR CLUSTER, POTASSIUM ION, ... | Authors: | Crane, B.R, Getzoff, E.D. | Deposit date: | 1997-07-10 | Release date: | 1998-01-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Probing the catalytic mechanism of sulfite reductase by X-ray crystallography: structures of the Escherichia coli hemoprotein in complex with substrates, inhibitors, intermediates, and products. Biochemistry, 36, 1997
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8PBO
| Deep interactome learning for generative drug design | Descriptor: | 3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma, ... | Authors: | Hakansson, M, Focht, D, Atz, K, Schneider, G. | Deposit date: | 2023-06-09 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Prospective de novo drug design with deep interactome learning. Nat Commun, 15, 2024
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5HK1
| Human sigma-1 receptor bound to PD144418 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazole, SULFATE ION, ... | Authors: | Schmidt, H.R, Zheng, S, Gurpinar, E, Koehl, A, Manglik, A, Kruse, A.C. | Deposit date: | 2016-01-13 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.5051 Å) | Cite: | Crystal structure of the human sigma 1 receptor. Nature, 532, 2016
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2GI0
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2GHZ
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5DDQ
| L-glutamine riboswitch bound with L-glutamine soaked with Mn2+ | Descriptor: | GLUTAMINE, L-glutamine riboswitch RNA (61-MER), MAGNESIUM ION, ... | Authors: | Ren, A, Patel, D.J. | Deposit date: | 2015-08-25 | Release date: | 2015-12-23 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural and Dynamic Basis for Low-Affinity, High-Selectivity Binding of L-Glutamine by the Glutamine Riboswitch. Cell Rep, 13, 2015
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5DDR
| L-glutamine riboswitch bound with L-glutamine soaked with Cs+ | Descriptor: | CESIUM ION, GLUTAMINE, L-glutamine riboswitch RNA (61-MER), ... | Authors: | Ren, A, Patel, D.J. | Deposit date: | 2015-08-25 | Release date: | 2015-12-23 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.605 Å) | Cite: | Structural and Dynamic Basis for Low-Affinity, High-Selectivity Binding of L-Glutamine by the Glutamine Riboswitch. Cell Rep, 13, 2015
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5NLB
| Crystal structure of human CUL3 N-terminal domain bound to KEAP1 BTB and 3-box | Descriptor: | Cullin-3, Kelch-like ECH-associated protein 1 | Authors: | Adamson, R, Krojer, T, Pinkas, D.M, Bartual, S.G, Burgess-Brown, N.A, Borkowska, O, Chalk, R, Newman, J.A, Kopec, J, Dixon-Clarke, S.E, Mathea, S, Sethi, R, Velupillai, S, Mackinnon, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | Deposit date: | 2017-04-04 | Release date: | 2017-04-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | Structural and biochemical characterization establishes a detailed understanding of KEAP1-CUL3 complex assembly. Free Radic Biol Med, 204, 2023
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5HK2
| Human sigma-1 receptor bound to 4-IBP | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, N-(1-benzylpiperidin-4-yl)-4-iodobenzamide, SULFATE ION, ... | Authors: | Schmidt, H.R, Zheng, S, Gurpinar, E.G, Koehl, A, Manglik, A, Kruse, A.C. | Deposit date: | 2016-01-13 | Release date: | 2016-04-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structure of the human sigma 1 receptor. Nature, 532, 2016
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