3VI8
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![BU of 3vi8 by Molmil](/molmil-images/mine/3vi8) | Human PPAR alpha ligand binding domain in complex with a synthetic agonist APHM13 | Descriptor: | (2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl}benzyl)butanoic acid, Peroxisome proliferator-activated receptor alpha | Authors: | Oyama, T, Miyachi, H, Morikawa, K. | Deposit date: | 2011-09-25 | Release date: | 2012-08-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Peroxisome proliferator-activated receptors (PPARs) have multiple binding points that accommodate ligands in various conformations: phenylpropanoic acid-type PPAR ligands bind to PPAR in different conformations, depending on the subtype J.Med.Chem., 55, 2012
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1AEU
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![BU of 1aeu by Molmil](/molmil-images/mine/1aeu) | SPECIFICITY OF LIGAND BINDING IN A POLAR CAVITY OF CYTOCHROME C PEROXIDASE (2-METHYLIMIDAZOLE) | Descriptor: | 2-METHYLIMIDAZOLE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Musah, R.A, Jensen, G.M, Fitzgerald, M.M, Mcree, D.E, Goodin, D.B. | Deposit date: | 1997-02-25 | Release date: | 1997-09-04 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A ligand-gated, hinged loop rearrangement opens a channel to a buried artificial protein cavity. Nat.Struct.Biol., 3, 1996
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1AA4
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![BU of 1aa4 by Molmil](/molmil-images/mine/1aa4) | SPECIFICITY OF LIGAND BINDING IN A BURIED POLAR CAVITY OF CYTOCHROME C PEROXIDASE | Descriptor: | CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Musah, R.A, Fitzgerald, M.M, Mcree, D.E, Goodin, D.B. | Deposit date: | 1997-01-22 | Release date: | 1997-07-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A ligand-gated, hinged loop rearrangement opens a channel to a buried artificial protein cavity. Nat.Struct.Biol., 3, 1996
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1AES
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![BU of 1aes by Molmil](/molmil-images/mine/1aes) | SPECIFICITY OF LIGAND BINDING TO A BURIED POLAR CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE (IMIDAZOLE) | Descriptor: | CYTOCHROME C PEROXIDASE, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Musah, R.A, Jensen, G.M, Fitzgerald, M.M, Mcree, D.E, Goodin, D.B. | Deposit date: | 1997-02-25 | Release date: | 1997-09-04 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A ligand-gated, hinged loop rearrangement opens a channel to a buried artificial protein cavity. Nat.Struct.Biol., 3, 1996
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8PBF
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![BU of 8pbf by Molmil](/molmil-images/mine/8pbf) | Galectin-3C in complex with a triazolesulfane derivative | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenylsulfanyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol, Galectin-3, THIOCYANATE ION | Authors: | Kumar, R, Mahanti, M. | Deposit date: | 2023-06-09 | Release date: | 2023-11-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Ligand Sulfur Oxidation State Progressively Alters Galectin-3-Ligand Complex Conformations To Induce Affinity-Influencing Hydrogen Bonds. J.Med.Chem., 66, 2023
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1NQ7
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![BU of 1nq7 by Molmil](/molmil-images/mine/1nq7) | Characterization of ligands for the orphan nuclear receptor RORbeta | Descriptor: | 7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC ACID, NUCLEAR RECEPTOR ROR-BETA, STEROID RECEPTOR COACTIVATOR-1 | Authors: | Stehlin-Gaon, C, Willmann, D, Sanglier, S, Van Dorsselaer, A, Renaud, J.-P, Moras, D, Schuele, R. | Deposit date: | 2003-01-21 | Release date: | 2003-09-23 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | All-trans retinoic acid is a ligand for the orphan nuclear receptor RORbeta Nat.Struct.Biol., 10, 2003
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1MV9
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![BU of 1mv9 by Molmil](/molmil-images/mine/1mv9) | Crystal Structure of the human RXR alpha ligand binding domain bound to the eicosanoid DHA (Docosa Hexaenoic Acid) and a coactivator peptide | Descriptor: | DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID, Nuclear receptor coactivator 2, RXR retinoid X receptor | Authors: | Egea, P.F, Mitschler, A, Moras, D. | Deposit date: | 2002-09-24 | Release date: | 2002-10-16 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular Recognition of Agonist Ligands by RXRs MOL.ENDOCRINOL., 16, 2002
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1D2R
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3X2H
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![BU of 3x2h by Molmil](/molmil-images/mine/3x2h) | X-ray structure of PcCel45A N92D with cellopentaose at 95K. | Descriptor: | 3-methylpentane-1,5-diol, Endoglucanase V-like protein, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ... | Authors: | Nakamura, A, Ishida, T, Samejima, M, Igarashi, K. | Deposit date: | 2014-12-22 | Release date: | 2015-10-07 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | "Newton's cradle" proton relay with amide-imidic acid tautomerization in inverting cellulase visualized by neutron crystallography. Sci Adv, 1, 2015
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3X2J
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![BU of 3x2j by Molmil](/molmil-images/mine/3x2j) | X-ray structure of PcCel45A D114N apo form at 95K. | Descriptor: | 3-methylpentane-1,5-diol, Endoglucanase V-like protein | Authors: | Nakamura, A, Ishida, T, Samejima, M, Igarashi, K. | Deposit date: | 2014-12-22 | Release date: | 2015-10-07 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1.301 Å) | Cite: | "Newton's cradle" proton relay with amide-imidic acid tautomerization in inverting cellulase visualized by neutron crystallography. Sci Adv, 1, 2015
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3X2G
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![BU of 3x2g by Molmil](/molmil-images/mine/3x2g) | X-ray structure of PcCel45A N92D apo form at 100K | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-methylpentane-1,5-diol, Endoglucanase V-like protein | Authors: | Nakamura, A, Ishida, T, Samejima, M, Igarashi, K. | Deposit date: | 2014-12-22 | Release date: | 2015-10-07 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | "Newton's cradle" proton relay with amide-imidic acid tautomerization in inverting cellulase visualized by neutron crystallography. Sci Adv, 1, 2015
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3JXT
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3X2L
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![BU of 3x2l by Molmil](/molmil-images/mine/3x2l) | X-ray structure of PcCel45A apo form at 95K. | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-methylpentane-1,5-diol, Endoglucanase V-like protein | Authors: | Nakamura, A, Ishida, T, Ohta, K, Tanaka, H, Inaka, K, Samejima, M, Igarashi, K. | Deposit date: | 2014-12-22 | Release date: | 2015-10-14 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (0.83 Å) | Cite: | "Newton's cradle" proton relay with amide-imidic acid tautomerization in inverting cellulase visualized by neutron crystallography. Sci Adv, 1, 2015
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3X2N
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![BU of 3x2n by Molmil](/molmil-images/mine/3x2n) | Proton relay pathway in inverting cellulase | Descriptor: | Endoglucanase V-like protein, SULFATE ION | Authors: | Nakamura, A, Ishida, T, Fushinobu, S, Igarashi, K, Samejima, M. | Deposit date: | 2014-12-22 | Release date: | 2015-10-14 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | "Newton's cradle" proton relay with amide-imidic acid tautomerization in inverting cellulase visualized by neutron crystallography. Sci Adv, 1, 2015
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6F60
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![BU of 6f60 by Molmil](/molmil-images/mine/6f60) | The x-ray structure of bovine pancreatic ribonuclease in complex with a five-coordinate platinum(II) compound containing a sugar ligand | Descriptor: | Ribonuclease pancreatic, SULFATE ION, five-coordinate platinum(II) compound | Authors: | Merlino, A, Ferraro, G. | Deposit date: | 2017-12-04 | Release date: | 2018-04-25 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Five-Coordinate Platinum(II) Compounds Containing Sugar Ligands: Synthesis, Characterization, Cytotoxic Activity, and Interaction with Biological Macromolecules. Inorg Chem, 57, 2018
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4C9Z
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![BU of 4c9z by Molmil](/molmil-images/mine/4c9z) | Crystal structure of Siah1 at 1.95 A resolution | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, E3 UBIQUITIN-PROTEIN LIGASE SIAH1, ... | Authors: | Rimsa, V, Eadsforth, T.C, Hunter, W.N. | Deposit date: | 2013-10-04 | Release date: | 2013-10-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Two High-Resolution Structures of the Human E3 Ubiquitin Ligase Siah1. Acta Crystallogr.,Sect.F, 96, 2013
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4F63
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![BU of 4f63 by Molmil](/molmil-images/mine/4f63) | Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 1 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1 | Authors: | Norman, R.A, Breed, J, Ogg, D. | Deposit date: | 2012-05-14 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase. J.Med.Chem., 55, 2012
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4F64
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![BU of 4f64 by Molmil](/molmil-images/mine/4f64) | Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 6 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1, ... | Authors: | Norman, R.A, Breed, J, Ogg, D. | Deposit date: | 2012-05-14 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase. J.Med.Chem., 55, 2012
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4F65
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![BU of 4f65 by Molmil](/molmil-images/mine/4f65) | Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 8 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1, ... | Authors: | Norman, R.A, Breed, J, Ogg, D. | Deposit date: | 2012-05-14 | Release date: | 2012-06-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase. J.Med.Chem., 55, 2012
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6CZD
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![BU of 6czd by Molmil](/molmil-images/mine/6czd) | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with adenosine diphosphate | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-dependent dethiobiotin synthetase BioD, MAGNESIUM ION | Authors: | Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W. | Deposit date: | 2018-04-09 | Release date: | 2018-10-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Precipitant-ligand exchange technique reveals the ADP binding mode in Mycobacterium tuberculosis dethiobiotin synthetase. Acta Crystallogr D Struct Biol, 74, 2018
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8F3C
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![BU of 8f3c by Molmil](/molmil-images/mine/8f3c) | Cryo-EM consensus structure of Escherichia coli que-PEC (paused elongation complex) RNA Polymerase minus preQ1 ligand | Descriptor: | DNA (38-MER), DNA (39-MER), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Porta, J.C, Chauvier, A, Deb, I, Ellinger, E, Frank, A.T, Meze, K, Ohi, M.D, Walter, N.G. | Deposit date: | 2022-11-09 | Release date: | 2023-06-21 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural basis for control of bacterial RNA polymerase pausing by a riboswitch and its ligand. Nat.Struct.Mol.Biol., 30, 2023
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3JCZ
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![BU of 3jcz by Molmil](/molmil-images/mine/3jcz) | Structure of bovine glutamate dehydrogenase in the unliganded state | Descriptor: | Glutamate dehydrogenase 1, mitochondrial | Authors: | Borgnia, M.J, Banerjee, S, Merk, A, Matthies, D, Bartesaghi, A, Rao, P, Pierson, J, Earl, L.A, Falconieri, V, Subramaniam, S, Milne, J.L.S. | Deposit date: | 2016-03-27 | Release date: | 2016-04-27 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.26 Å) | Cite: | Using Cryo-EM to Map Small Ligands on Dynamic Metabolic Enzymes: Studies with Glutamate Dehydrogenase. Mol.Pharmacol., 89, 2016
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6XK9
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![BU of 6xk9 by Molmil](/molmil-images/mine/6xk9) | Cereblon in complex with DDB1, CC-90009, and GSPT1 | Descriptor: | 2-(4-chlorophenyl)-N-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)-2,2-difluoroacetamide, DNA damage-binding protein 1, Eukaryotic peptide chain release factor GTP-binding subunit ERF3A, ... | Authors: | Clayton, T.L, Tran, E.T, Zhu, J, Pagarigan, B.E, Matyskiela, M.E, Chamberlain, P.P. | Deposit date: | 2020-06-25 | Release date: | 2020-12-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.64 Å) | Cite: | CC-90009, a novel cereblon E3 ligase modulator, targets acute myeloid leukemia blasts and leukemia stem cells. Blood, 137, 2021
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5CC2
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![BU of 5cc2 by Molmil](/molmil-images/mine/5cc2) | STRUCTURE OF THE LIGAND-BINDING DOMAIN OF THE IONOTROPIC GLUTAMATE RECEPTOR-LIKE GLUD2 IN COMPLEX WITH 7-CKA | Descriptor: | 7-Chlorokynurenic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Naur, P, Gajhede, M, Kastrup, J.S. | Deposit date: | 2015-07-01 | Release date: | 2015-12-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | Pharmacology and Structural Analysis of Ligand Binding to the Orthosteric Site of Glutamate-Like GluD2 Receptors. Mol.Pharmacol., 89, 2016
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4N73
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![BU of 4n73 by Molmil](/molmil-images/mine/4n73) | |