4QR4
 
 | | Brd4 Bromodomain 1 complex with its novel inhibitors | | Descriptor: | 2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide, Bromodomain-containing protein 4 | | Authors: | Xiong, B, Cao, D.Y, Chen, T.T, Xu, Y.C. | | Deposit date: | 2014-06-30 | | Release date: | 2015-07-01 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization
J.Med.Chem., 58, 2015
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2D2R
 | | Crystal structure of Helicobacter pylori Undecaprenyl Pyrophosphate Synthase | | Descriptor: | Undecaprenyl Pyrophosphate Synthase | | Authors: | Kuo, C.J, Guo, R.T, Chen, C.L, Ko, T.P, Cheng, Y.S, Cheng, Y.L, Liang, P.H, Wang, A.H.-J. | | Deposit date: | 2005-09-16 | | Release date: | 2006-09-26 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structure-based inhibitors exhibit differential activities against Helicobacter pylori and Escherichia coli undecaprenyl pyrophosphate synthases.
J.Biomed.Biotechnol., 2008, 2008
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6Q2A
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6TCZ
 | | Leishmania tarentolae proteasome 20S subunit complexed with LXE408 | | Descriptor: | Proteasome endopeptidase complex, Proteasome subunit alpha type, Proteasome subunit beta, ... | | Authors: | Srinivas, H. | | Deposit date: | 2019-11-07 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
J.Med.Chem., 63, 2020
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6TD5
 | | Leishmania tarentolae proteasome 20S subunit complexed with LXE408 and bortezomib | | Descriptor: | N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE, Proteasome endopeptidase complex, Proteasome subunit alpha type, ... | | Authors: | Srinivas, H. | | Deposit date: | 2019-11-07 | | Release date: | 2020-08-26 | | Last modified: | 2020-10-21 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
J.Med.Chem., 63, 2020
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7ZYJ
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4R3M
 | | Crystal structure of Human Hsp90 with JR9 | | Descriptor: | Heat shock protein HSP 90-alpha, N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine | | Authors: | Li, J, Yang, M, Ren, J, Xiong, B, He, J. | | Deposit date: | 2014-08-16 | | Release date: | 2014-11-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Multi-substituted 8-aminoimidazo[1,2-a]pyrazines by Groebke-Blackburn-Bienayme reaction and their Hsp90 inhibitory activity.
Org.Biomol.Chem., 13, 2015
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4IU6
 | | Human Methionine Aminopeptidase in complex with FZ1: Pyridinylquinazolines Selectively Inhibit Human Methionine Aminopeptidase-1 | | Descriptor: | 4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)quinazoline, COBALT (II) ION, Methionine aminopeptidase 1, ... | | Authors: | Gabelli, S.B, Zhang, F, Miller, M, Liu, J, Amzel, L.M. | | Deposit date: | 2013-01-19 | | Release date: | 2013-05-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Pyridinylquinazolines selectively inhibit human methionine aminopeptidase-1 in cells.
J.Med.Chem., 56, 2013
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6XD1
 | | Dengue serotype 3 RNA-dependent RNA polymerase bound to NITD-640 | | Descriptor: | (2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid, RNA-dependent RNA polymerase, ZINC ION | | Authors: | Arora, R, Benson, T.E, Liew, C.W, Lescar, J. | | Deposit date: | 2020-06-09 | | Release date: | 2020-09-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.954 Å) | | Cite: | Two RNA Tunnel Inhibitors Bind in Highly Conserved Sites in Dengue Virus NS5 Polymerase: Structural and Functional Studies.
J.Virol., 94, 2020
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6XD0
 | | Dengue serotype 3 RNA-dependent RNA polymerase bound to NITD-434 | | Descriptor: | 2-[({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Arora, R, Benson, T.E, Liew, C.W, Lescar, J. | | Deposit date: | 2020-06-09 | | Release date: | 2020-09-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.012 Å) | | Cite: | Two RNA Tunnel Inhibitors Bind in Highly Conserved Sites in Dengue Virus NS5 Polymerase: Structural and Functional Studies.
J.Virol., 94, 2020
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8GLF
 | | Crystal Structure of Human CD1b in Complex with Sphingomyelin C34:2 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, ... | | Authors: | Shahine, A. | | Deposit date: | 2023-03-22 | | Release date: | 2023-09-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | CD1 lipidomes reveal lipid-binding motifs and size-based antigen-display mechanisms.
Cell, 186, 2023
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8GLE
 | | Crystal Structure of Human CD1b in Complex with Lysosulfatide | | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-galactopyranoside, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Shahine, A. | | Deposit date: | 2023-03-22 | | Release date: | 2023-09-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | CD1 lipidomes reveal lipid-binding motifs and size-based antigen-display mechanisms.
Cell, 186, 2023
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8GLI
 | | Crystal Structure of Human CD1b in Complex with Mycobacterial C85-GMM | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-O-[(2R,3R)-3-hydroxy-20-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methyldotriacontyl]cyclopropyl}-2-pentadecylicosanoyl]-alpha-L-galactopyranose, Beta-2-microglobulin, ... | | Authors: | Balaji, G, Rossjohn, J, Shahine, A. | | Deposit date: | 2023-03-22 | | Release date: | 2023-09-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | CD1 lipidomes reveal lipid-binding motifs and size-based antigen-display mechanisms.
Cell, 186, 2023
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8GLH
 | | Crystal Structure of Human CD1b in Complex with Endogenous PC C40:5 | | Descriptor: | (11E)-hexadec-11-enoic acid, 1,2-ETHANEDIOL, Beta-2-microglobulin, ... | | Authors: | Farquhar, R, Rossjohn, J, Shahine, A. | | Deposit date: | 2023-03-22 | | Release date: | 2023-09-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | CD1 lipidomes reveal lipid-binding motifs and size-based antigen-display mechanisms.
Cell, 186, 2023
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8GLG
 | | Crystal Structure of Human CD1b in Complex with Phosphatidylethanolamine C34:1 | | Descriptor: | (1S)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 1,2-ETHANEDIOL, Beta-2-microglobulin, ... | | Authors: | Shahine, A. | | Deposit date: | 2023-03-22 | | Release date: | 2023-09-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | CD1 lipidomes reveal lipid-binding motifs and size-based antigen-display mechanisms.
Cell, 186, 2023
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7KP1
 | | CD1a-42:2 SM binary complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-2-microglobulin, T-cell surface glycoprotein CD1a, ... | | Authors: | Wegrecki, M, Le Nours, J, Rossjohn, J. | | Deposit date: | 2020-11-10 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | CD1a selectively captures endogenous cellular lipids that broadly block T cell response.
J.Exp.Med., 218, 2021
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7KP0
 | | CD1a-42:1 SM binary complex | | Descriptor: | (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium, 1,2-ETHANEDIOL, Beta-2-microglobulin, ... | | Authors: | Wegrecki, M, Le Nours, J, Rossjohn, J. | | Deposit date: | 2020-11-10 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | CD1a selectively captures endogenous cellular lipids that broadly block T cell response.
J.Exp.Med., 218, 2021
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7KOZ
 | | CD1a-36:2 SM binary complex | | Descriptor: | (4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wegrecki, M, Le Nours, J, Rossjohn, J. | | Deposit date: | 2020-11-10 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | CD1a selectively captures endogenous cellular lipids that broadly block T cell response.
J.Exp.Med., 218, 2021
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8GCC
 | | T. cruzi topoisomerase II alpha bound to dsDNA and the covalent inhibitor CT1 | | Descriptor: | 2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one, DNA (28-MER), DNA topoisomerase 2 | | Authors: | Schenk, A, Deniston, C, Noeske, J. | | Deposit date: | 2023-03-01 | | Release date: | 2023-07-12 | | Method: | ELECTRON MICROSCOPY (2.94 Å) | | Cite: | Cyanotriazoles are selective topoisomerase II poisons that rapidly cure trypanosome infections.
Science, 380, 2023
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4OED
 | | Crystal structure of AR-LBD bound with co-regulator peptide | | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, Protein BUD31 homolog, ... | | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | | Deposit date: | 2014-01-13 | | Release date: | 2014-08-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis.
Mol Oncol, 8, 2014
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4OIL
 | | Crystal structure of T877A-AR-LBD bound with co-regulator peptide | | Descriptor: | Androgen receptor, HYDROXYFLUTAMIDE, co-regulator peptide | | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | | Deposit date: | 2014-01-19 | | Release date: | 2014-08-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis.
Mol Oncol, 8, 2014
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4OKW
 | | Crystal structure of W741L-AR-LBD bound with co-regulator peptide | | Descriptor: | Androgen receptor, R-BICALUTAMIDE, co-regulator peptide | | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | | Deposit date: | 2014-01-23 | | Release date: | 2014-08-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis.
Mol Oncol, 8, 2014
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4OK1
 | | Crystal structure of W741L-AR-LBD bound with co-regulator peptide | | Descriptor: | Androgen receptor, R-BICALUTAMIDE, co-regulator peptide | | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | | Deposit date: | 2014-01-21 | | Release date: | 2014-08-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis.
Mol Oncol, 8, 2014
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4OH5
 | | Crystal structure of T877A-AR-LBD bound with co-regulator peptide | | Descriptor: | Androgen receptor, HYDROXYFLUTAMIDE, SULFATE ION, ... | | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | | Deposit date: | 2014-01-17 | | Release date: | 2014-08-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis.
Mol Oncol, 8, 2014
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4OHA
 | | Crystal structure of T877A-AR-LBD bound with co-regulator peptide | | Descriptor: | Androgen receptor, HYDROXYFLUTAMIDE, SULFATE ION, ... | | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | | Deposit date: | 2014-01-17 | | Release date: | 2014-08-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis.
Mol Oncol, 8, 2014
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