7RMT
 
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-70 | | Descriptor: | 2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-28 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
|
|
5XLL
 | | Dimer form of M. tuberculosis PknI sensor domain | | Descriptor: | Serine/threonine-protein kinase PknI | | Authors: | Rao, Z, Yan, Q. | | Deposit date: | 2017-05-10 | | Release date: | 2018-05-16 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.201 Å) | | Cite: | Structural Insight into the Activation of PknI Kinase from M. tuberculosis via Dimerization of the Extracellular Sensor Domain.
Structure, 25, 2017
|
|
5XLM
 | | Monomer form of M.tuberculosis PknI sensor domain | | Descriptor: | Serine/threonine-protein kinase PknI | | Authors: | Rao, Z, Yan, Q. | | Deposit date: | 2017-05-10 | | Release date: | 2018-05-16 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Insight into the Activation of PknI Kinase from M. tuberculosis via Dimerization of the Extracellular Sensor Domain.
Structure, 25, 2017
|
|
4CGR
 | |
6KZ5
 | | Crystal Structure Analysis of the Csn-B-bounded NUR77 Ligand binding Domain | | Descriptor: | Nuclear receptor subfamily 4 group A member 1, ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate | | Authors: | Hong, W, Chen, H, Wu, Q, Lin, T. | | Deposit date: | 2019-09-23 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (4.45 Å) | | Cite: | Blocking PPAR gamma interaction facilitates Nur77 interdiction of fatty acid uptake and suppresses breast cancer progression.
Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
4DUR
 | | The X-ray Crystal Structure of Full-Length type II Human Plasminogen | | Descriptor: | ACETATE ION, BICARBONATE ION, CHLORIDE ION, ... | | Authors: | Law, R.H.P, Caradoc-Davies, T, Whisstock, J.C. | | Deposit date: | 2012-02-22 | | Release date: | 2012-03-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | The X-ray crystal structure of full-length human plasminogen
Cell Rep, 1, 2012
|
|
4DUU
 | |
4EVU
 | | Crystal structure of C-terminal domain of putative periplasmic protein ydgH from S. enterica | | Descriptor: | CHLORIDE ION, Putative periplasmic protein ydgH, SULFATE ION | | Authors: | Michalska, K, Cui, H, Xu, X, Brown, R.N, Cort, J.R, Heffron, F, Nakayasu, E.S, Savchenko, A, Adkins, J.N, Joachimiak, A, Program for the Characterization of Secreted Effector Proteins (PCSEP), Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2012-04-26 | | Release date: | 2012-05-30 | | Last modified: | 2014-07-30 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural and Functional Characterization of DUF1471 Domains of Salmonella Proteins SrfN, YdgH/SssB, and YahO.
Plos One, 9, 2014
|
|
4E43
 | |
6DUV
 | | Crystal structure of the second bromodomain of human BRD4 in complex with MS417 inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate | | Authors: | Babault, N, Zhou, M.M. | | Deposit date: | 2018-06-22 | | Release date: | 2019-06-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Role of Bound Water Molecules in Differential Recognition of Di-Acetylated Histone Peptides by the BRD4 Bromodomains
To be published
|
|
4MFI
 | | Crystal structure of Mycobacterium tuberculosis UgpB | | Descriptor: | Sn-glycerol-3-phosphate ABC transporter substrate-binding protein UspB | | Authors: | Jiang, D, Bartlam, M, Rao, Z. | | Deposit date: | 2013-08-28 | | Release date: | 2014-07-23 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural analysis of Mycobacterium tuberculosis ATP-binding cassette transporter subunit UgpB reveals specificity for glycerophosphocholine
Febs J., 281, 2014
|
|
7JU8
 | | X-ray structure of MMP-13 in Complex with 4-(1,2,3-thiadiazol-4-yl)pyridine | | Descriptor: | 4-(1,2,3-thiadiazol-4-yl)pyridine, CALCIUM ION, Collagenase 3, ... | | Authors: | Farrow, N.A. | | Deposit date: | 2020-08-19 | | Release date: | 2021-08-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Indole Inhibitors of MMP-13 for Arthritic Disorders
Acs Omega, 6, 2021
|
|
7LB7
 | | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with Telaprevir | | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A.Y, Kneller, D.W, Coates, L. | | Deposit date: | 2021-01-07 | | Release date: | 2021-01-20 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | Cite: | Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography.
J.Med.Chem., 64, 2021
|
|
2GA2
 | | h-MetAP2 complexed with A193400 | | Descriptor: | 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID, MANGANESE (II) ION, Methionine aminopeptidase 2 | | Authors: | Park, C. | | Deposit date: | 2006-03-07 | | Release date: | 2007-03-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Development of sulfonamide compounds as potent methionine aminopeptidase type II inhibitors with antiproliferative properties.
Bioorg.Med.Chem.Lett., 16, 2006
|
|
4N0N
 | | Crystal structure of Arterivirus nonstructural protein 10 (helicase) | | Descriptor: | MAGNESIUM ION, Replicase polyprotein 1ab, SULFATE ION, ... | | Authors: | Deng, Z, Chen, Z. | | Deposit date: | 2013-10-02 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for the regulatory function of a complex zinc-binding domain in a replicative arterivirus helicase resembling a nonsense-mediated mRNA decay helicase.
Nucleic Acids Res., 42, 2014
|
|
4N0O
 | | Complex structure of Arterivirus nonstructural protein 10 (helicase) with DNA | | Descriptor: | CALCIUM ION, DNA, Replicase polyprotein 1ab, ... | | Authors: | Deng, Z, Chen, Z. | | Deposit date: | 2013-10-02 | | Release date: | 2014-01-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural basis for the regulatory function of a complex zinc-binding domain in a replicative arterivirus helicase resembling a nonsense-mediated mRNA decay helicase.
Nucleic Acids Res., 42, 2014
|
|
6LN1
 | | A natural inhibitor of DYRK1A for treatment of diabetes mellitus | | Descriptor: | 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Li, H, Chen, L.X, Zheng, M.Z, Zhang, Q.Z, Zhang, C.L, Wu, C.R, Yang, K.Y, Song, Z.R, Wang, Q.Q, Li, C, Zhou, Y.R, Chen, J.C. | | Deposit date: | 2019-12-28 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.699 Å) | | Cite: | A natural DYRK1A inhibitor as a potential stimulator for beta-cell proliferation in diabetes.
Clin Transl Med, 11, 2021
|
|
4R91
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Caldwell, J.P, Strickland, C. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
4R92
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
4R95
 | | BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
4R8Y
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Caldwell, J.P, Strickland, C. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
2M2J
 | | Solution NMR structure of the N-terminal domain of STM1478 from Salmonella typhimurium LT2: Target STR147A of the Northeast Structural Genomics consortium (NESG), and APC101565 of the Midwest Center for Structural Genomics (MCSG). | | Descriptor: | Putative periplasmic protein | | Authors: | Houliston, S, Yee, A, Lemak, A, Garcia, M, Wu, B, Savchenko, A, Montelione, G.T, Arrowsmith, C, Northeast Structural Genomics Consortium (NESG), Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2012-12-21 | | Release date: | 2013-05-08 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural and Functional Characterization of DUF1471 Domains of Salmonella Proteins SrfN, YdgH/SssB, and YahO.
Plos One, 9, 2014
|
|
4R93
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium | | Descriptor: | 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
2MA8
 | | Solution NMR Structure of Salmonella typhimurium LT2 Secreted Protein SrfN: Northeast Structural Genomics Consortium Target StR109 | | Descriptor: | Putative secreted protein | | Authors: | Cort, J.R, Eletsky, A, Adkins, J.N, Burnet, M.C, Parish, D, Liu, K, Sukumaran, D.K, Jiang, M, Cunningham, K, Ma, T, Xiao, R, Rost, B, Montelione, G.T, Szyperski, T, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2013-06-29 | | Release date: | 2013-09-04 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural and Functional Characterization of DUF1471 Domains of Salmonella Proteins SrfN, YdgH/SssB, and YahO.
Plos One, 9, 2014
|
|
2LUQ
 | |
