6TLR
| HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,7-DIBROMOBENZOTRIAZOLE | Descriptor: | 4,7-bis(bromanyl)-1~{H}-benzotriazole, CHLORIDE ION, Casein kinase II subunit alpha, ... | Authors: | Czapinska, H, Piasecka, A, Winiewska-Szajewska, M, Bochtler, M, Poznanski, J. | Deposit date: | 2019-12-03 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Halogen Atoms in the Protein-Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2. J.Phys.Chem.B, 125, 2021
|
|
3UQO
| Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide, CALCIUM ION, Cationic trypsin | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-21 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
|
|
5LDK
| |
5LDP
| |
5LDJ
| |
4D0E
| Human Notch1 EGF domains 11-13 mutant GlcNAc-fucose disaccharide modified at T466 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-alpha-L-fucopyranose, CALCIUM ION, NEUROGENIC LOCUS NOTCH HOMOLOG PROTEIN 1 | Authors: | Taylor, P, Takeuchi, H, Sheppard, D, Chillakuri, C, Lea, S.M, Haltiwanger, R.S, Handford, P.A. | Deposit date: | 2014-04-25 | Release date: | 2014-05-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Fringe-Mediated Extension of O-Linked Fucose in the Ligand-Binding Region of Notch1 Increases Binding to Mammalian Notch Ligands. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
4CUD
| Human Notch1 EGF domains 11-13 mutant fucosylated at T466 | Descriptor: | CALCIUM ION, NEUROGENIC LOCUS NOTCH HOMOLOG PROTEIN 1, alpha-L-fucopyranose | Authors: | Taylor, P, Takeuchi, H, Sheppard, D, Chillakuri, C, Lea, S.M, Haltiwanger, R.S, Handford, P.A. | Deposit date: | 2014-03-18 | Release date: | 2014-05-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fringe-Mediated Extension of O-Linked Fucose in the Ligand-Binding Region of Notch1 Increases Binding to Mammalian Notch Ligands. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
6F28
| Crystal structure of the kainate receptor GluK3 ligand binding domain in complex with (S)-1-[2'-Amino-2'-carboxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 2.4A | 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, Glutamate receptor ionotropic, ... | Authors: | Venskutonyte, R, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2017-11-23 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | ( S)-2-Amino-3-(5-methyl-3-hydroxyisoxazol-4-yl)propanoic Acid (AMPA) and Kainate Receptor Ligands: Further Exploration of Bioisosteric Replacements and Structural and Biological Investigation. J. Med. Chem., 61, 2018
|
|
6SRR
| |
4D0F
| Human Notch1 EGF domains 11-13 mutant T466A | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, NEUROGENIC LOCUS NOTCH HOMOLOG PROTEIN 1 | Authors: | Taylor, P, Takeuchi, H, Sheppard, D, Chillakuri, C, Lea, S.M, Haltiwanger, R.S, Handford, P.A. | Deposit date: | 2014-04-25 | Release date: | 2014-05-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Fringe-Mediated Extension of O-Linked Fucose in the Ligand-Binding Region of Notch1 Increases Binding to Mammalian Notch Ligands. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
4CUE
| Human Notch1 EGF domains 11-13 mutant T466V | Descriptor: | CALCIUM ION, NEUROGENIC LOCUS NOTCH HOMOLOG PROTEIN 1 | Authors: | Taylor, P, Takeuchi, H, Sheppard, D, Chillakuri, C, Lea, S.M, Haltiwanger, R.S, Handford, P.A. | Deposit date: | 2014-03-18 | Release date: | 2014-05-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Fringe-Mediated Extension of O-Linked Fucose in the Ligand-Binding Region of Notch1 Increases Binding to Mammalian Notch Ligands. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
3UQV
| Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-21 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
|
|
4CUF
| Human Notch1 EGF domains 11-13 mutant T466S | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, NEUROGENIC LOCUS NOTCH HOMOLOG PROTEIN 1 | Authors: | Taylor, P, Takeuchi, H, Sheppard, D, Chillakuri, C, Lea, S.M, Haltiwanger, R.S, Handford, P.A. | Deposit date: | 2014-03-18 | Release date: | 2014-05-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Fringe-Mediated Extension of O-Linked Fucose in the Ligand-Binding Region of Notch1 Increases Binding to Mammalian Notch Ligands. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
5QCQ
| Crystal structure of BACE complex with BMC025 | Descriptor: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
5QD5
| Crystal structure of BACE complex with BMC009 | Descriptor: | (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
1ISS
| Crystal Structure of Metabotropic Glutamate Receptor Subtype 1 Complexed with an antagonist | Descriptor: | (S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE, Metabotropic Glutamate Receptor subtype 1 | Authors: | Tsuchiya, D, Kunishima, N, Kamiya, N, Jingami, H, Morikawa, K. | Deposit date: | 2001-12-21 | Release date: | 2002-03-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structural views of the ligand-binding cores of a metabotropic glutamate receptor complexed with an antagonist and both glutamate and Gd3+. Proc.Natl.Acad.Sci.USA, 99, 2002
|
|
3V13
| Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor | Descriptor: | 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide, CALCIUM ION, CHLORIDE ION, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-12-09 | Release date: | 2012-12-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
|
|
6CHK
| Crystal structure of LacI family transcriptional regulator from Lactobacillus casei, Target EFI-512911, with bound TRIS | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, SODIUM ION, ... | Authors: | Patskovsky, Y, Toro, R, Shabalin, I.G, Kowiel, M, Porebski, P.J, Minor, W, Jaskolski, M, Bhosle, R, Al Obaidi, N, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Siedel, R.D, Hillerich, B, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative, E.F.I. | Deposit date: | 2018-02-22 | Release date: | 2018-03-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Automatic recognition of ligands in electron density by machine learning. Bioinformatics, 35, 2019
|
|
8A55
| |
4R9A
| |
6CK4
| G96A mutant of the PRPP riboswitch from T. mathranii bound to ppGpp | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GUANOSINE-5',3'-TETRAPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Reiss, C.W, Knappenberger, A.J, Strobel, S.A. | Deposit date: | 2018-02-27 | Release date: | 2018-06-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.097 Å) | Cite: | Structures of two aptamers with differing ligand specificity reveal ruggedness in the functional landscape of RNA. Elife, 7, 2018
|
|
6SQU
| Crystal structure of human SHIP2 catalytic domain in complex with 1,2,4 Dimer | Descriptor: | 5,5'-(ethane-1,2-diylbis(oxy))bis(benzene-5,4,2,1,-tetrayl)hexakisphosphate, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 | Authors: | Whitfield, H, Brearley, C.A, Hemmings, A.M. | Deposit date: | 2019-09-04 | Release date: | 2021-01-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Allosteric Site on SHIP2 Identified Through Fluorescent Ligand Screening and Crystallography: A Potential New Target for Intervention. J.Med.Chem., 64, 2021
|
|
4R9B
| |
5UX5
| Structure of Proline Utilization A (PutA) from Corynebacterium freiburgense | Descriptor: | BIFUNCTIONAL PROTEIN Proline utilization A (PutA), FLAVIN-ADENINE DINUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Tanner, J.J. | Deposit date: | 2017-02-22 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure and characterization of a class 3B proline utilization A: Ligand-induced dimerization and importance of the C-terminal domain for catalysis. J. Biol. Chem., 292, 2017
|
|
4RMG
| Human Sirt2 in complex with SirReal2 and NAD+ | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide, NAD-dependent protein deacetylase sirtuin-2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | Deposit date: | 2014-10-21 | Release date: | 2015-02-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site. Nat Commun, 6, 2015
|
|