6EH2
 
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and AMP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2017-09-12 | | Release date: | 2018-10-10 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
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8TWU
 | | Crystal structure of Cytochrome P450 AspB bound to N1-methylated cyclo-L-Trp-L-Pro | | Descriptor: | (3S,5S,8aS)-3-[(1-methyl-1H-indol-3-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, Cytochrome P450 AspB, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Gering, H.E, Li, X, Tang, H, Swartz, P.D, Chang, W.-C, Makris, T.M. | | Deposit date: | 2023-08-21 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A Ferric-Superoxide Intermediate Initiates P450-Catalyzed Cyclic Dipeptide Dimerization.
J.Am.Chem.Soc., 145, 2023
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6RU6
 | | Crystal structure of Casein Kinase I delta (CK1d) in complex with monophosphorylated p63 PAD1P peptide | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase I isoform delta, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | Authors: | Chaikuad, A, Tuppi, M, Gebel, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Dotsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-05-27 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | p63 uses a switch-like mechanism to set the threshold for induction of apoptosis.
Nat.Chem.Biol., 16, 2020
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6EIQ
 | | DYRK1A in complex with XMD14-124 | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, [4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone | | Authors: | Rothweiler, U. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
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8U2O
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4XHG
 | | Structure of C. glabrata Hrr25 bound to ADP (formate condition) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, FORMIC ACID, Similar to uniprot|P29295 Saccharomyces cerevisiae YPL204w HRR25 | | Authors: | Ye, Q, Corbett, K.D. | | Deposit date: | 2015-01-05 | | Release date: | 2016-01-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure of the Saccharomyces cerevisiae Hrr25:Mam1 monopolin subcomplex reveals a novel kinase regulator.
Embo J., 35, 2016
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4XHM
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4ORY
 | | Three-dimensional structure of the C65A-K59A double mutant of Human lipocalin-type Prostaglandin D Synthase holo, second crystal form | | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, Prostaglandin-H2 D-isomerase | | Authors: | Perduca, M, Bovi, M, Bertinelli, M, Bertini, E, Destefanis, L, Carrizo, M.E, Capaldi, S, Monaco, H.L. | | Deposit date: | 2014-02-12 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase.
Acta Crystallogr.,Sect.D, 70, 2014
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6EKH
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5TMK
 | | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor | | Descriptor: | 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | | Deposit date: | 2016-10-13 | | Release date: | 2017-10-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor
To be published
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6EQ9
 | | Crystal structure of JNK3 in complex with AMP-PCP | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Macedo, J.T, Stehle, T, Blaum, B.S. | | Deposit date: | 2017-10-12 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38 alpha Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3.
ACS Omega, 3, 2018
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5TFD
 | | Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with CTP | | Descriptor: | CYTIDINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | | Deposit date: | 2016-09-24 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.891 Å) | | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
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5TFL
 | | Crystal Structure of Mouse Cadherin-23 EC7+8 | | Descriptor: | CALCIUM ION, Cadherin-23, SODIUM ION | | Authors: | Jaiganesh, A, Sotomayor, M. | | Deposit date: | 2016-09-25 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.56 Å) | | Cite: | Zooming in on Cadherin-23: Structural Diversity and Potential Mechanisms of Inherited Deafness.
Structure, 26, 2018
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4XPE
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4OWA
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5TCO
 | | Human p38 MAP Kinase in Complex with Dibenzosuberone Compound 1 | | Descriptor: | 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Mayer-Wrangowski, S.C, Rauh, D. | | Deposit date: | 2016-09-15 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Optimized Target Residence Time: Type I1/2 Inhibitors for p38 alpha MAP Kinase with Improved Binding Kinetics through Direct Interaction with the R-Spine.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6E8H
 | | Legionella Longbeachae LeSH (Llo2327) | | Descriptor: | CHLORIDE ION, LeSH (Llo2327) | | Authors: | Kaneko, T, Li, S.S.C. | | Deposit date: | 2018-07-29 | | Release date: | 2018-11-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Identification and characterization of a large family of superbinding bacterial SH2 domains.
Nat Commun, 9, 2018
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6E94
 | | Crystal Structure of ZBTB38 C-terminal Zinc Fingers 6-9 K1055R in complex with methylated DNA | | Descriptor: | DNA (5'-D(*GP*CP*AP*CP*TP*CP*AP*TP*(DCM)P*GP*GP*(DCM)P*GP*CP*AP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*TP*GP*(DCM)P*GP*CP*(DCM)P*GP*AP*TP*GP*AP*GP*TP*GP*C)-3'), ZINC ION, ... | | Authors: | Hudson, N.O, Whitby, F.G, Buck-Koehntop, B.A. | | Deposit date: | 2018-07-31 | | Release date: | 2018-11-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.594 Å) | | Cite: | Structural insights into methylated DNA recognition by the C-terminal zinc fingers of the DNA reader protein ZBTB38.
J. Biol. Chem., 293, 2018
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4XRL
 | | Crystal structure at room temperature of Erk2 in complex with an inhibitor | | Descriptor: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | Deposit date: | 2015-01-21 | | Release date: | 2016-03-23 | | Last modified: | 2016-03-30 | | Method: | X-RAY DIFFRACTION (2.554 Å) | | Cite: | Combining 'dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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4Y0Q
 | | Bovine beta-lactoglobulin complex with pramocaine crystallized from sodium citrate (BLG-PRM1) | | Descriptor: | Beta-lactoglobulin, Pramocaine | | Authors: | Loch, J.I, Bonarek, P, Polit, A, Jablonski, M, Czub, M, Ye, X, Lewinski, K. | | Deposit date: | 2015-02-06 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | beta-Lactoglobulin interactions with local anaesthetic drugs - Crystallographic and calorimetric studies.
Int.J.Biol.Macromol., 80, 2015
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4Y0V
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6E9L
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6E5L
 | | Crystal structure of human cellular retinol binding protein 1 in complex with abnormal-cannabidiol (abn-CBD) | | Descriptor: | (1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol, Retinol-binding protein 1 | | Authors: | Silvaroli, J.A, Banerjee, S, Kiser, P.D, Golczak, M. | | Deposit date: | 2018-07-20 | | Release date: | 2019-02-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
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6E5S
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5TK0
 | | Lysozyme structure collected with 3D printed polymer mounts | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | | Authors: | Kilah, N.L, MacDonald, N, Bunton, G, Park, A.Y, Breadmore, M.C. | | Deposit date: | 2016-10-06 | | Release date: | 2017-04-05 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (1.795 Å) | | Cite: | 3D Printed Micrometer-Scale Polymer Mounts for Single Crystal Analysis.
Anal. Chem., 89, 2017
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