2P70
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5MO0
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![BU of 5mo0 by Molmil](/molmil-images/mine/5mo0) | Neutron structure of cationic trypsin in complex with benzamidine | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.502 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5M2V
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![BU of 5m2v by Molmil](/molmil-images/mine/5m2v) | Structure of GluK1 ligand-binding domain (S1S2) in complex with (2S,4R)-4-(2-carboxyphenoxy)pyrrolidine-2-carboxylic acid at 3.18 A resolution | Descriptor: | (2~{S},4~{R})-4-(2-carboxyphenoxy)pyrrolidine-2-carboxylic acid, CHLORIDE ION, Glutamate receptor ionotropic, ... | Authors: | Frydenvang, K, Kastrup, J.S, Kristensen, C.M. | Deposit date: | 2016-10-13 | Release date: | 2017-01-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.18 Å) | Cite: | Design and Synthesis of a Series of l-trans-4-Substituted Prolines as Selective Antagonists for the Ionotropic Glutamate Receptors Including Functional and X-ray Crystallographic Studies of New Subtype Selective Kainic Acid Receptor Subtype 1 (GluK1) Antagonist (2S,4R)-4-(2-Carboxyphenoxy)pyrrolidine-2-carboxylic Acid. J. Med. Chem., 60, 2017
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8VG5
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![BU of 8vg5 by Molmil](/molmil-images/mine/8vg5) | Crystal Structure of V113N Variant of D-Dopachrome Tautomerase (D-DT) Bound with 4CPPC | Descriptor: | 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid, CITRIC ACID, D-dopachrome decarboxylase | Authors: | Parkins, A, Pilien, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-22 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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8VDY
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![BU of 8vdy by Molmil](/molmil-images/mine/8vdy) | Crystal Structure of Delta 114-117 D-Dopachrome Tautomerase (D-DT) | Descriptor: | D-dopachrome decarboxylase | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-18 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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8VFL
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![BU of 8vfl by Molmil](/molmil-images/mine/8vfl) | Crystal Structure of WT D-Dopachrome Tautomerase (D-DT) at 290K | Descriptor: | D-dopachrome decarboxylase | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-21 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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6GHT
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![BU of 6ght by Molmil](/molmil-images/mine/6ght) | HtxB D206A protein variant from Pseudomonas stutzeri in complex with hypophosphite to 1.12 A resolution | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, FORMIC ACID, ... | Authors: | Bisson, C, Robertson, A.J, Hitchcock, A, Adams, N.B. | Deposit date: | 2018-05-09 | Release date: | 2019-05-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Phosphite binding by the HtxB periplasmic binding protein depends on the protonation state of the ligand. Sci Rep, 9, 2019
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8VFK
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![BU of 8vfk by Molmil](/molmil-images/mine/8vfk) | Crystal Structure of Delta 109-117 D-Dopachrome Tautomerase (D-DT) | Descriptor: | CITRATE ANION, D-dopachrome decarboxylase, SODIUM ION | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-21 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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8VFO
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![BU of 8vfo by Molmil](/molmil-images/mine/8vfo) | Crystal Structure of L117G Variant of D-Dopachrome Tautomerase (D-DT) | Descriptor: | CITRIC ACID, D-dopachrome decarboxylase | Authors: | Parkins, A, Pilien, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-21 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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8VFW
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![BU of 8vfw by Molmil](/molmil-images/mine/8vfw) | Crystal Structure of V113N D-Dopachrome Tautomerase (D-DT) | Descriptor: | CITRIC ACID, D-dopachrome decarboxylase | Authors: | Parkins, A, Wolff, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-22 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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8VG8
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![BU of 8vg8 by Molmil](/molmil-images/mine/8vg8) | Crystal Structure of T115A Variant of D-Dopachrome Tautomerase (D-DT) Bound to 4CPPC | Descriptor: | 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid, D-dopachrome decarboxylase | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-23 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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8VFN
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![BU of 8vfn by Molmil](/molmil-images/mine/8vfn) | Crystal Structure of WT D-Dopachrome Tautomerase (D-DT) at 310K | Descriptor: | D-dopachrome decarboxylase | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-21 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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8VG7
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![BU of 8vg7 by Molmil](/molmil-images/mine/8vg7) | Crystal Structure of T115A Variant of D-Dopachrome Tautomerase (D-DT) | Descriptor: | D-dopachrome decarboxylase | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-23 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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7QQY
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![BU of 7qqy by Molmil](/molmil-images/mine/7qqy) | yeast Gid10 bound to Art2 Pro/N-degron | Descriptor: | CHLORIDE ION, ECM21, Uncharacterized protein YGR066C | Authors: | Chrustowicz, J, Sherpa, D, Schulman, B.A. | Deposit date: | 2022-01-10 | Release date: | 2022-03-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | A GID E3 ligase assembly ubiquitinates an Rsp5 E3 adaptor and regulates plasma membrane transporters. Embo Rep., 23, 2022
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5MNG
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![BU of 5mng by Molmil](/molmil-images/mine/5mng) | Cationic trypsin in complex with benzamidine (deuterated sample at 100 K) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.86 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MNZ
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![BU of 5mnz by Molmil](/molmil-images/mine/5mnz) | Neutron structure of cationic trypsin in its apo form | Descriptor: | CALCIUM ION, Cationic trypsin | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.45 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MOS
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![BU of 5mos by Molmil](/molmil-images/mine/5mos) | Joint X-ray/neutron structure of cationic trypsin in complex with N-amidinopiperidine | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2018-02-28 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (0.96 Å), X-RAY DIFFRACTION | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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3T1D
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![BU of 3t1d by Molmil](/molmil-images/mine/3t1d) | The mutant structure of human Siderocalin W79A, R81A, Y106F bound to Enterobactin | Descriptor: | 2,3-DIHYDROXY-BENZOIC ACID, 2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID, CHLORIDE ION, ... | Authors: | Seattle Structural Genomics Center for Infectious Disease, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2011-07-21 | Release date: | 2011-08-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Parsing the functional specificity of Siderocalin/Lipocalin 2/NGAL for siderophores and related small-molecule ligands. J Struct Biol X, 2, 2019
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4K9X
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![BU of 4k9x by Molmil](/molmil-images/mine/4k9x) | Complex of human CYP3A4 with a desoxyritonavir analog | Descriptor: | 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F, Poulos, T.L. | Deposit date: | 2013-04-21 | Release date: | 2013-06-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues. Biochemistry, 52, 2013
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5LSV
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![BU of 5lsv by Molmil](/molmil-images/mine/5lsv) | X-ray crystal structure of AA13 LPMO | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, AoAA13, ZINC ION, ... | Authors: | Frandsen, K.E.H, Poulsen, J.-C.N, Tovborg, M, Johansen, K.S, Lo Leggio, L. | Deposit date: | 2016-09-05 | Release date: | 2017-01-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Learning from oligosaccharide soaks of crystals of an AA13 lytic polysaccharide monooxygenase: crystal packing, ligand binding and active-site disorder. Acta Crystallogr D Struct Biol, 73, 2017
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5ORB
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![BU of 5orb by Molmil](/molmil-images/mine/5orb) | Crystal Structure of BAZ2B bromodomain in complex with 1-methyl-cyclopentapyrazole compound 30 | Descriptor: | 1,2-ETHANEDIOL, 2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Lolli, G, Dalle Vedove, A, Marchand, J.-R, Caflisch, A. | Deposit date: | 2017-08-15 | Release date: | 2017-09-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.103 Å) | Cite: | Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking. J Chem Inf Model, 57, 2017
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6WJH
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5OR8
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![BU of 5or8 by Molmil](/molmil-images/mine/5or8) | Crystal Structure of BAZ2A bromodomain in complex with 1,3-dimethyl-benzimidazolone compound 1 | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, ~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide | Authors: | Lolli, G, Dalle Vedove, A, Marchand, J.-R, Caflisch, A. | Deposit date: | 2017-08-15 | Release date: | 2017-09-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking. J Chem Inf Model, 57, 2017
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3C33
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3C36
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