8QSO
| Crystal structure of human Mcl-1 in complex with compound 1 | Descriptor: | (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Hekking, K.F.W, Gremmen, S, Maroto, S, Keefe, A.D, Zhang, Y. | Deposit date: | 2023-10-10 | Release date: | 2024-02-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.106 Å) | Cite: | Development of Potent Mcl-1 Inhibitors: Structural Investigations on Macrocycles Originating from a DNA-Encoded Chemical Library Screen. J.Med.Chem., 67, 2024
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5H7O
| Crystal structure of DJ-101 in complex with tubulin protein | Descriptor: | 2-(1H-indol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Arnst, K, Wang, Y, Hwang, D.-J, Xue, Y, Costello, T, Hamilton, D, Chen, Q, Yang, J, Park, F, Dalton, J.T, Miller, D.D, Li, W. | Deposit date: | 2016-11-20 | Release date: | 2017-12-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A Potent, Metabolically Stable Tubulin Inhibitor Targets the Colchicine Binding Site and Overcomes Taxane Resistance. Cancer Res., 78, 2018
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5ICS
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6YK3
| Structure of the AMPA receptor GluA2o ligand-binding domain (S1S2J) in complex with the compound ( S) - 1- [2'-Amino-2'-carboxyethyl]-5 ,7- dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 1.20A | Descriptor: | (S)-1-[2'-Amino-2'-carboxyethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione, AMMONIUM ION, CHLORIDE ION, ... | Authors: | Frydenvang, K, Kastrup, J.S. | Deposit date: | 2020-04-05 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Ionotropic Glutamate Receptor GluA2 in Complex with Bicyclic Pyrimidinedione-Based Compounds: When Small Compound Modifications Have Distinct Effects on Binding Interactions. Acs Chem Neurosci, 11, 2020
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2CCC
| Complexes of Dodecin with Flavin and Flavin-like Ligands | Descriptor: | CHLORIDE ION, LUMIFLAVIN, MAGNESIUM ION, ... | Authors: | Grininger, M, Zeth, K, Oesterhelt, D. | Deposit date: | 2006-01-13 | Release date: | 2006-01-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Dodecins: A Family of Lumichrome Binding Proteins. J.Mol.Biol., 357, 2006
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6SIZ
| PaaK family AMP-ligase with ANP and substrate | Descriptor: | 1,2-ETHANEDIOL, 3-HYDROXYANTHRANILIC ACID, AMP-dependent synthetase and ligase, ... | Authors: | Naismith, J.H, Song, H. | Deposit date: | 2019-08-12 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility. Angew.Chem.Int.Ed.Engl., 59, 2020
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2VKG
| COMPLEXES OF DODECIN WITH FLAVIN AND FLAVIN-LIKE LIGANDS | Descriptor: | CHLORIDE ION, DODECIN, MAGNESIUM ION, ... | Authors: | Grininger, M, Noell, G, Trawoeger, S, Sinner, E, Oesterhelt, D. | Deposit date: | 2007-12-19 | Release date: | 2008-09-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Electrochemical Switching of the Flavoprotein Dodecin at Gold Surfaces Modified by Flavin-DNA Hybrid Linkers Biointerphases, 3, 2008
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8DCH
| Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x with GRL-0519 (tris-tetrahydrofuran as P2 ligand) | Descriptor: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | Authors: | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | Deposit date: | 2022-06-16 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics. J.Mol.Graph.Model., 117, 2022
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6SIX
| PaaK family AMP-ligase with ANP | Descriptor: | 1,2-ETHANEDIOL, AMP-dependent synthetase and ligase, CITRATE ANION, ... | Authors: | Naismith, J.H, Song, H. | Deposit date: | 2019-08-12 | Release date: | 2020-01-15 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility. Angew.Chem.Int.Ed.Engl., 59, 2020
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5NF6
| Structure of GluK3 ligand-binding domain (S1S2) in complex with CIP-AS at 2.55 A resolution | Descriptor: | (3~{a}~{S},4~{S},6~{a}~{R})-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Frydenvang, K, Venskutonyte, R, Thorsen, T.S, Kastrup, J.S. | Deposit date: | 2017-03-13 | Release date: | 2017-07-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structure and Affinity of Two Bicyclic Glutamate Analogues at AMPA and Kainate Receptors. ACS Chem Neurosci, 8, 2017
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6YK4
| Structure of the AMPA receptor GluA2o ligand-binding domain (S1S2J) in complex with the compound ( S) - 1- [2'-Amino-2'-carboxyethyl]-6-methyl-5 ,7- dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 1.00A | Descriptor: | (2~{S})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7-dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Frydenvang, K, Kastrup, J.S. | Deposit date: | 2020-04-05 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.999 Å) | Cite: | Ionotropic Glutamate Receptor GluA2 in Complex with Bicyclic Pyrimidinedione-Based Compounds: When Small Compound Modifications Have Distinct Effects on Binding Interactions. Acs Chem Neurosci, 11, 2020
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1R17
| Crystal Structure Analysis of S.epidermidis adhesin SdrG binding to Fibrinogen (adhesin-ligand complex) | Descriptor: | CALCIUM ION, fibrinogen-binding protein SdrG, fibrinopeptide B | Authors: | Ponnuraj, K, Bowden, M.G, Davis, S, Gurusiddappa, S, Moore, D, Choe, D, Xu, Y, Hook, M, Narayana, S.V.L. | Deposit date: | 2003-09-23 | Release date: | 2003-10-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | A "dock, lock and latch" Structural Model for a Staphylococcal Adhesin Binding to Fibrinogen Cell(Cambridge,Mass.), 115, 2003
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6YK2
| Structure of the AMPA receptor GluA2o ligand-binding domain (S1S2J) in complex with the compound (S)-1-[2'-Amino-2'-carboxyethyl]-5,7-dihydrothieno[3,4-d]pyrimidin- 2,4(1H,3H)-dione at resolution 1.60A | Descriptor: | (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Frydenvang, K, Kastrup, J.S. | Deposit date: | 2020-04-05 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.612 Å) | Cite: | Ionotropic Glutamate Receptor GluA2 in Complex with Bicyclic Pyrimidinedione-Based Compounds: When Small Compound Modifications Have Distinct Effects on Binding Interactions. Acs Chem Neurosci, 11, 2020
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6YK5
| Structure of the AMPA receptor GluA2o ligand-binding domain (S1S2J) in complex with the compound (S)-1-(2'-Amino-2'-carboxyethyl)-5,7-dihydrofuro[3,4-d]- pyrimidine-2,4(1H,3H)-dione at resolution 1.15A | Descriptor: | (S)-1-(2'-Amino-2'-carboxyethyl)-5,7-dihydrofuro[3,4-d]-pyrimidine-2,4(1H,3H)-dione, CHLORIDE ION, GLYCEROL, ... | Authors: | Frydenvang, K, Kastrup, J.S. | Deposit date: | 2020-04-05 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Ionotropic Glutamate Receptor GluA2 in Complex with Bicyclic Pyrimidinedione-Based Compounds: When Small Compound Modifications Have Distinct Effects on Binding Interactions. Acs Chem Neurosci, 11, 2020
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6SIY
| PaaK family AMP-ligase with AMP and substrate | Descriptor: | 1,2-ETHANEDIOL, 3-HYDROXYANTHRANILIC ACID, ADENOSINE MONOPHOSPHATE, ... | Authors: | Naismith, J.H, Song, H. | Deposit date: | 2019-08-12 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility. Angew.Chem.Int.Ed.Engl., 59, 2020
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6YK6
| Structure of the AMPA receptor GluA2o ligand-binding domain (S1S2J) in complex with the compound (S)-1-(2'-Amino-2'-carboxyethyl)furo[3,4-d]pyrimidin-2,4-dione at resolution 1.47A | Descriptor: | (S)-1-(2'-Amino-2'-carboxyethyl)furo[3,4-d]pyrimidin-2,4-dione, CHLORIDE ION, GLYCEROL, ... | Authors: | Frydenvang, K, Kastrup, J.S. | Deposit date: | 2020-04-05 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.469 Å) | Cite: | Ionotropic Glutamate Receptor GluA2 in Complex with Bicyclic Pyrimidinedione-Based Compounds: When Small Compound Modifications Have Distinct Effects on Binding Interactions. Acs Chem Neurosci, 11, 2020
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5NIH
| Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with agonist LM-12b at 1.3 A resolution. | Descriptor: | (3~{a}~{R},4~{S},6~{a}~{R})-1-methyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-c]pyrazole-3,4-dicarboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Laulumaa, S, Frydenvang, K.A, Kastrup, J.S. | Deposit date: | 2017-03-24 | Release date: | 2017-07-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure and Affinity of Two Bicyclic Glutamate Analogues at AMPA and Kainate Receptors. ACS Chem Neurosci, 8, 2017
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5NEB
| Structure of GluK1 ligand-binding domain (S1S2) in complex with LM-12b at 2.05 A resolution | Descriptor: | (3~{a}~{R},4~{S},6~{a}~{R})-1-methyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-c]pyrazole-3,4-dicarboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Moellerud, S, Frydenvang, K, Laulumaa, S, Kastrup, J.S. | Deposit date: | 2017-03-10 | Release date: | 2017-07-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structure and Affinity of Two Bicyclic Glutamate Analogues at AMPA and Kainate Receptors. ACS Chem Neurosci, 8, 2017
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5NG9
| Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with agonist CIP-AS at 1.15 A resolution. | Descriptor: | (2~{S},3~{R},4~{R})-3-(carboxycarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylic acid, (3~{a}~{S},4~{S},6~{a}~{R})-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid, CITRATE ANION, ... | Authors: | Laulumaa, S, Frydenvang, K.A, Winther, S, Kastrup, J.S. | Deposit date: | 2017-03-17 | Release date: | 2017-07-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Structure and Affinity of Two Bicyclic Glutamate Analogues at AMPA and Kainate Receptors. ACS Chem Neurosci, 8, 2017
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5NF5
| Structure of GluK1 ligand-binding domain (S1S2) in complex with CIP-AS at 2.85 A resolution | Descriptor: | (3~{a}~{S},4~{S},6~{a}~{R})-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Frydenvang, K, Venskutonyte, R, Thorsen, T.S, Kastrup, J.S. | Deposit date: | 2017-03-13 | Release date: | 2017-07-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structure and Affinity of Two Bicyclic Glutamate Analogues at AMPA and Kainate Receptors. ACS Chem Neurosci, 8, 2017
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8Q1T
| X-ray structure of acetylcholine binding protein (AChBP) in complex with IOTA739 | Descriptor: | 1,10-PHENANTHROLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholine-binding protein, ... | Authors: | Cederfelt, D, Lund, B.A, Boronat, P, Hennig, S, Dobritzsch, D, Danielson, U.H. | Deposit date: | 2023-08-01 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins To Be Published
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5BUU
| Crystal structure of the GluA2 ligand-binding domain (L483Y-N754S) in complex with glutamate and BPAM-321 at 2.07 A resolution | Descriptor: | (3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide, 1,2-ETHANEDIOL, GLUTAMIC ACID, ... | Authors: | Larsen, A.P, Tapken, D, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2015-06-04 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Synthesis and Pharmacology of Mono-, Di-, and Trialkyl-Substituted 7-Chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides Combined with X-ray Structure Analysis to Understand the Unexpected Structure-Activity Relationship at AMPA Receptors. Acs Chem Neurosci, 7, 2016
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2GRF
| Crystal structure of Scapharca inaequivalvis HBI, M37V mutant in the absence of ligand | Descriptor: | Globin-1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Knapp, J.E, Pahl, R, Srajer, V, Royer Jr, W.E. | Deposit date: | 2006-04-24 | Release date: | 2006-05-09 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Allosteric action in real time: Time-resolved crystallographic studies of a cooperative dimeric hemoglobin. Proc.Natl.Acad.Sci.Usa, 103, 2006
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4G59
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8BST
| Crystal structure of the kainate receptor GluK3-H523A ligand binding domain in complex with kainate at 2.7A resolution | Descriptor: | 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE, ACETATE ION, CHLORIDE ION, ... | Authors: | Venskutonyte, R, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2022-11-26 | Release date: | 2023-12-13 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Small-molecule positive allosteric modulation of homomeric kainate receptors GluK1-3: development of screening assays and insight into GluK3 structure. Febs J., 291, 2024
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