3IDA
 
 | | Thermostable Cocaine Esterase with mutations L169K and G173Q, bound to DTT adduct | | Descriptor: | (4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-DIOXOLAN-2-OL, CHLORIDE ION, Cocaine esterase, ... | | Authors: | Tesmer, J.J.G, Nance, M.R. | | Deposit date: | 2009-07-20 | | Release date: | 2010-03-02 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A thermally stable form of bacterial cocaine esterase: a potential therapeutic agent for treatment of cocaine abuse.
Mol.Pharmacol., 77, 2010
|
|
7V82
 | | Cryo-EM structure of SARS-CoV-2 S-Gamma variant (P.1) in complex with Angiotensin-converting enzyme 2 (ACE2) ectodomain, three ACE2-bound form conformation 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2,Green fluorescent protein, ... | | Authors: | Yang, T.J, Yu, P.Y, Chang, Y.C, Hsu, S.T.D. | | Deposit date: | 2021-08-22 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Cryo-EM structure of SARS-CoV-2 S-Gamma variant (P.1) in complex with Angiotensin-converting enzyme 2 (ACE2) ectodomain, three ACE2-bound form conformation 1
To Be Published
|
|
5NCZ
 | | mPI3Kd IN COMPLEX WITH inh1 | | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Petersen, J. | | Deposit date: | 2017-03-06 | | Release date: | 2017-06-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration.
J. Med. Chem., 60, 2017
|
|
7BDQ
 | | MAPK14 bound with SR300 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 14, ... | | Authors: | Schroeder, M, Roehm, S, Joerger, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-22 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
|
|
3QVQ
 | | The structure of an Oleispira antarctica phosphodiesterase OLEI02445 in complex with the product sn-glycerol-3-phosphate | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Singer, A.U, Kagan, O, Evdokimova, E, Cuff, M.E, Edwards, A.M, Joachimiak, A, Yakunin, A.F, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2011-02-25 | | Release date: | 2011-04-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | The structure of an Oleispira antarctica phosphodiesterase OLEI02445 in complex with the product sn-glycerol-3-phosphate
To be Published
|
|
7V89
 | | Cryo-EM structure of SARS-CoV-2 S-Delta variant (B.1.617.2) in complex with Angiotensin-converting enzyme 2 (ACE2) ectodomain, three ACE2-bound form conformation 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2,Angiotensin-converting enzyme 2 (ACE2) ectodomain, ... | | Authors: | Yang, T.J, Yu, P.Y, Chang, Y.C, Hsu, S.T.D. | | Deposit date: | 2021-08-22 | | Release date: | 2021-10-06 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Cryo-EM structure of SARS-CoV-2 S-Delta variant (B.1.617.2) in complex with Angiotensin-converting enzyme 2 (ACE2) ectodomain, three ACE2-bound form conformation 1
To Be Published
|
|
4ZWI
 | | Surface Lysine Acetylated Human Carbonic Anhydrase II in Complex with a Sulfamate-Based Inhibitor | | Descriptor: | (6R)-1-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Lomelino, C.L, Mahon, B.P, McKenna, M. | | Deposit date: | 2015-05-19 | | Release date: | 2015-08-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Observed surface lysine acetylation of human carbonic anhydrase II expressed in Escherichia coli.
Protein Sci., 24, 2015
|
|
6QQX
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazol-3-amine, SULFATE ION, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
|
|
7V77
 | | Cryo-EM structure of SARS-CoV-2 S-Beta variant (B.1.351), uncleavable form, two RBD-up conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Yang, T.J, Yu, P.Y, Chang, Y.C, Hsu, S.T.D. | | Deposit date: | 2021-08-21 | | Release date: | 2021-10-06 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM structure of SARS-CoV-2 S-Beta variant (B.1.351), uncleavable form, two RBD-up conformation
To Be Published
|
|
5KDF
 | | Inorganic pyrophosphatase from Mycobacterium tuberculosis in complex with inhibitor 6 and inorganic pyrophosphate | | Descriptor: | CALCIUM ION, Inorganic pyrophosphatase, PYROPHOSPHATE 2-, ... | | Authors: | Pang, A.H, Garzan, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2016-06-08 | | Release date: | 2016-09-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of Allosteric and Selective Inhibitors of Inorganic Pyrophosphatase from Mycobacterium tuberculosis.
ACS Chem. Biol., 11, 2016
|
|
7V85
 | | Cryo-EM structure of SARS-CoV-2 S-Kappa variant (B.1.617.1) in complex with Angiotensin-converting enzyme 2 (ACE2) ectodomain, two ACE2-bound form | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2,Green fluorescent protein, ... | | Authors: | Yang, T.J, Yu, P.Y, Chang, Y.C, Hsu, S.T.D. | | Deposit date: | 2021-08-22 | | Release date: | 2021-10-06 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM structure of SARS-CoV-2 S-Kappa variant (B.1.617.1) in complex with Angiotensin-converting enzyme 2 (ACE2) ectodomain, two ACE2-bound form
To Be Published
|
|
6WM2
 | | Human V-ATPase in state 1 with SidK and ADP | | Descriptor: | (2~{S})-2-$l^{4}-azanyl-3-[[(2~{R})-3-octadecanoyloxy-2-oxidanyl-propoxy]-oxidanyl-oxidanylidene-$l^{6}-phosphanyl]oxy-propanoic acid, 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wang, L, Wu, H, Fu, T.M. | | Deposit date: | 2020-04-20 | | Release date: | 2020-11-11 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structures of a Complete Human V-ATPase Reveal Mechanisms of Its Assembly.
Mol.Cell, 80, 2020
|
|
6BDI
 | | Crystal structure of human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-10-23 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay
Mol. Pharm., 2017
|
|
6KMR
 | | Crystal structure of human N6amt1-Trm112 in complex with SAM (space group P6122) | | Descriptor: | 1,2-ETHANEDIOL, Methyltransferase N6AMT1, Multifunctional methyltransferase subunit TRM112-like protein, ... | | Authors: | Li, W.J, Shi, Y, Zhang, T.L, Ye, J, Ding, J.P. | | Deposit date: | 2019-08-01 | | Release date: | 2019-09-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insight into human N6amt1-Trm112 complex functioning as a protein methyltransferase.
Cell Discov, 5, 2019
|
|
1MZS
 | | CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III WITH BOUND dichlorobenzyloxy-indole-carboxylic acid inhibitor | | Descriptor: | 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE-2-CARBOXYLIC ACID, 3-oxoacyl-[acyl-carrier-protein] synthase III, PHOSPHATE ION | | Authors: | Daines, R.A, Pendrak, I, Sham, K, Van Aller, G.S, Konstantinidis, A.K, Lonsdale, J.T, Janson, C.A, Qui, X, Brandt, M, Silverman, C, Head, M.S. | | Deposit date: | 2002-10-09 | | Release date: | 2002-11-13 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | First X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modeling
J.Med.Chem., 46, 2003
|
|
9AXM
 | | Crystal structure of ARAF/MEK1 complex with NST-628 and a RAF dimer | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 1, GLYCEROL, ... | | Authors: | Quade, B, Huang, X. | | Deposit date: | 2024-03-06 | | Release date: | 2024-04-17 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers.
Cancer Discov, 14, 2024
|
|
6AQB
 | |
6EV4
 | | Structure of wild type A. niger Fdc1 purified in the dark with prFMN in the iminium form | | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | | Authors: | Bailey, S.S, David, L, Payne, K.A.P. | | Deposit date: | 2017-11-01 | | Release date: | 2017-12-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis.
J. Biol. Chem., 293, 2018
|
|
5GZZ
 | | Crystal Structure of FIN219-SjGST complex with JA | | Descriptor: | GLUTATHIONE, Glutathione S-transferase class-mu 26 kDa isozyme, Jasmonic acid-amido synthetase JAR1, ... | | Authors: | Chen, C.Y, Cheng, Y.S. | | Deposit date: | 2016-10-02 | | Release date: | 2017-02-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.386 Å) | | Cite: | Structural basis of jasmonate-amido synthetase FIN219 in complex with glutathione S-transferase FIP1 during the JA signal regulation
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
6IAY
 | |
6EVF
 | | Structure of E285D S. cerevisiae Fdc1 with prFMN in the hydroxylated form | | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | | Authors: | Bailey, S.S, David, L, Payne, K.A.P. | | Deposit date: | 2017-11-01 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis.
J. Biol. Chem., 293, 2018
|
|
4ZSD
 | | Human Cyclophilin D Complexed with an Inhibitor at room temperature | | Descriptor: | 1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | Authors: | Gelin, M, Delfosse, V, Allemand, F, Hoh, F, Sallaz-Damaz, Y, Pirocchi, M, Bourguet, W, Ferrer, J.-L, Labesse, G, Guichou, J.-F. | | Deposit date: | 2015-05-13 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
|
|
7XE9
 | | T4 lysozyme mutant-S44C/C54T/N68C/A93C/C97A/T115C, DMSO 20% | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Endolysin, ... | | Authors: | Tamada, T, Hiromoto, T. | | Deposit date: | 2022-03-30 | | Release date: | 2023-03-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Creation of Cross-Linked Crystals With Intermolecular Disulfide Bonds Connecting Symmetry-Related Molecules Allows Retention of Tertiary Structure in Different Solvent Conditions.
Front Mol Biosci, 9, 2022
|
|
9H6E
 | |
6TWT
 | | Crystal structure of N-terminally truncated NDM-1 metallo-beta-lactamase | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Imiolczyk, B, Czyrko-Horczak, J, Brzezinski, K, Jaskolski, M. | | Deposit date: | 2020-01-13 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Flexible loops of New Delhi metallo-beta-lactamase modulate its activity towards different substrates.
Int.J.Biol.Macromol., 158, 2020
|
|
