1D8G
 
 | | ULTRAHIGH RESOLUTION CRYSTAL STRUCTURE OF B-DNA DECAMER D(CCAGTACTGG) | | Descriptor: | 5'-D(*CP*CP*AP*GP*TP*AP*CP*TP*GP*GP*)-3', CALCIUM ION | | Authors: | Kielkopf, C.L, Ding, S, Kuhn, P, Rees, D.C. | | Deposit date: | 1999-10-23 | | Release date: | 2000-02-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (0.74 Å) | | Cite: | Conformational flexibility of B-DNA at 0.74 A resolution: d(CCAGTACTGG)(2).
J.Mol.Biol., 296, 2000
|
|
8R74
 | | Galectin-1 in complex with thiogalactoside derivative | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-oxidanyl-1,3-thiazol-4-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-1 | | Authors: | Hakansson, M, Diehl, C, Peterson, K, Zetterberg, F, Nilsson, U. | | Deposit date: | 2023-11-23 | | Release date: | 2024-06-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of the Selective and Orally Available Galectin-1 Inhibitor GB1908 as a Potential Treatment for Lung Cancer.
J.Med.Chem., 67, 2024
|
|
2VZR
 | |
7GEP
 | | SULFITE REDUCTASE HEMOPROTEIN IN COMPLEX WITH A PARTIALLY OXIDIZED SULFIDE SPECIES | | Descriptor: | IRON/SULFUR CLUSTER, SIROHEME, SODIUM ION, ... | | Authors: | Crane, B.R, Getzoff, E.D. | | Deposit date: | 1997-07-11 | | Release date: | 1998-01-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Probing the catalytic mechanism of sulfite reductase by X-ray crystallography: structures of the Escherichia coli hemoprotein in complex with substrates, inhibitors, intermediates, and products.
Biochemistry, 36, 1997
|
|
3KM6
 | |
2OV4
 | |
3KT6
 | | Crystal structure of S. cerevisiae tryptophanyl-tRNA synthetase in complex with Trp | | Descriptor: | SULFATE ION, TRYPTOPHAN, Tryptophanyl-tRNA synthetase, ... | | Authors: | Zhou, M, Dong, X, Zhong, C, Shen, N, Ding, J. | | Deposit date: | 2009-11-24 | | Release date: | 2010-02-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of Saccharomyces cerevisiae tryptophanyl-tRNA synthetase: new insights into the mechanism of tryptophan activation and implications for anti-fungal drug design
Nucleic Acids Res., 38, 2010
|
|
6QMK
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
|
|
2E4X
 | | Crystal structure of the extracellular region of the group II metabotropic glutamate receptor complexed with 1S,3R-ACPD | | Descriptor: | (1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 3 | | Authors: | Muto, T, Tsuchiya, D, Morikawa, K, Jingami, H. | | Deposit date: | 2006-12-17 | | Release date: | 2007-02-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structures of the extracellular regions of the group II/III metabotropic glutamate receptors
Proc.Natl.Acad.Sci.Usa, 104, 2007
|
|
3LTG
 | |
2E4Y
 | | Crystal structure of the extracellular region of the group II metabotropic glutamate receptor complexed with 2R,4R-APDC | | Descriptor: | (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 3 | | Authors: | Muto, T, Tsuchiya, D, Morikawa, K, Jingami, H. | | Deposit date: | 2006-12-17 | | Release date: | 2007-02-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Structures of the extracellular regions of the group II/III metabotropic glutamate receptors
Proc.Natl.Acad.Sci.Usa, 104, 2007
|
|
2E4U
 | | Crystal structure of the extracellular region of the group II metabotropic glutamate receptor complexed with L-glutamate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLUTAMIC ACID, Metabotropic glutamate receptor 3 | | Authors: | Muto, T, Tsuchiya, D, Morikawa, K, Jingami, H. | | Deposit date: | 2006-12-17 | | Release date: | 2007-02-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structures of the extracellular regions of the group II/III metabotropic glutamate receptors
Proc.Natl.Acad.Sci.Usa, 104, 2007
|
|
3U08
 | | Crystal structure of DB1963-D(CGCGAATTCGCG)2 complex at 1.25 A resolution | | Descriptor: | 4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide, 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', MAGNESIUM ION | | Authors: | Wei, D.G, Neidle, S. | | Deposit date: | 2011-09-28 | | Release date: | 2012-09-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Small-molecule binding to the DNA minor groove is mediated by a conserved water cluster.
J.Am.Chem.Soc., 135, 2013
|
|
1FZY
 | |
3U05
 | | Crystal structure of DB1804-D(CGCGAATTCGCG)2 complex | | Descriptor: | 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole, MAGNESIUM ION | | Authors: | Wei, D.G, Neidle, S. | | Deposit date: | 2011-09-28 | | Release date: | 2012-09-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Small-molecule binding to the DNA minor groove is mediated by a conserved water cluster.
J.Am.Chem.Soc., 135, 2013
|
|
2E4W
 | | Crystal structure of the extracellular region of the group II metabotropic glutamate receptor complexed with 1S,3S-ACPD | | Descriptor: | (1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 3 | | Authors: | Muto, T, Tsuchiya, D, Morikawa, K, Jingami, H. | | Deposit date: | 2006-12-17 | | Release date: | 2007-02-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structures of the extracellular regions of the group II/III metabotropic glutamate receptors
Proc.Natl.Acad.Sci.Usa, 104, 2007
|
|
2E4V
 | | Crystal structure of the extracellular region of the group II metabotropic glutamate receptor complexed with DCG-IV | | Descriptor: | (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 3 | | Authors: | Muto, T, Tsuchiya, D, Morikawa, K, Jingami, H. | | Deposit date: | 2006-12-17 | | Release date: | 2007-02-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structures of the extracellular regions of the group II/III metabotropic glutamate receptors
Proc.Natl.Acad.Sci.Usa, 104, 2007
|
|
1QC5
 | | I Domain from Integrin Alpha1-Beta1 | | Descriptor: | MAGNESIUM ION, PROTEIN (ALPHA1 BETA1 INTEGRIN) | | Authors: | Deivanayagam, C.C, Narayana, S.V. | | Deposit date: | 1999-05-17 | | Release date: | 2000-05-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Trench-shaped binding sites promote multiple classes of interactions between collagen and the adherence receptors, alpha(1)beta(1) integrin and Staphylococcus aureus cna MSCRAMM.
J.Biol.Chem., 274, 1999
|
|
6ESJ
 | | Human butyrylcholinesterase in complex with propidium | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLPHENANTHRIDINIUM, ... | | Authors: | Nachon, F, Brazzolotto, X, Wandhammer, M, Trovaslet-Leroy, M, Macdonald, I.R, Darvesh, S, Rosenberry, T.L. | | Deposit date: | 2017-10-20 | | Release date: | 2017-12-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.979845 Å) | | Cite: | Comparison of the Binding of Reversible Inhibitors to Human Butyrylcholinesterase and Acetylcholinesterase: A Crystallographic, Kinetic and Calorimetric Study.
Molecules, 22, 2017
|
|
8EDE
 | | Crystal structure of covalent inhibitor 2-chloro-N'-(N-(4-chlorophenyl)-N-methylglycyl)acetohydrazide bound to Ubiquitin C-terminal Hydrolase-L1 | | Descriptor: | 2-[(4-chlorophenyl)-methyl-amino]-~{N}'-ethanoyl-ethanehydrazide, SULFATE ION, Ubiquitin carboxyl-terminal hydrolase isozyme L1 | | Authors: | Patel, R, Imhoff, R, Flaherty, D, Das, C. | | Deposit date: | 2022-09-04 | | Release date: | 2023-09-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | Covalent Fragment Screening and Optimization Identifies the Chloroacetohydrazide Scaffold as Inhibitors for Ubiquitin C-terminal Hydrolase L1.
J.Med.Chem., 67, 2024
|
|
2RAZ
 | |
3VF7
 | | Crystal Structure of HIV-1 Protease Mutant L76V with novel P1'-Ligands GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
|
|
2RB0
 | | 2,6-difluorobenzylbromide complex with T4 lysozyme L99A | | Descriptor: | 2-(bromomethyl)-1,3-difluorobenzene, Lysozyme, PHOSPHATE ION | | Authors: | Graves, A.P, Boyce, S.E, Shoichet, B.K. | | Deposit date: | 2007-09-17 | | Release date: | 2008-03-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
|
|
2RBQ
 | |
3VFA
 | | Crystal Structure of HIV-1 Protease Mutant V82A with novel P1'-Ligands GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, SODIUM ION, ... | | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
|
|
