7AAG
 
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-617 | | Descriptor: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-09-04 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-617
To be published
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7ABE
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-769 | | Descriptor: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-09-07 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-769
To be published
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6O7I
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4XGV
 | | Crystal structure of Escherichia coli Flavin trafficking protein, an FMN transferase | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Tomchick, D.R, Brautigam, C.A, Deka, R.K, Norgard, M.V. | | Deposit date: | 2015-01-02 | | Release date: | 2015-12-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.883 Å) | | Cite: | Molecular insights into the enzymatic diversity of flavin-trafficking protein (Ftp; formerly ApbE) in flavoprotein biogenesis in the bacterial periplasm.
Microbiologyopen, 5, 2016
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6OOR
 | | Structure of 1B1 bound to mouse CD1d | | Descriptor: | Antibody 1B1 Heavy chain, Antibody 1B1 Light chain, Antigen-presenting glycoprotein CD1d1, ... | | Authors: | Ying, G, Zajonc, D.M. | | Deposit date: | 2019-04-23 | | Release date: | 2019-07-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural basis of NKT cell inhibition using the T-cell receptor-blocking anti-CD1d antibody 1B1.
J.Biol.Chem., 294, 2019
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4XEF
 | | Pyk2-FAT complexed with Leupaxin LD motif LD1 | | Descriptor: | 20-mer peptide containing LD1 motif of leupaxin, Protein-tyrosine kinase 2-beta | | Authors: | Miller, D.J. | | Deposit date: | 2014-12-23 | | Release date: | 2015-12-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Basis for the Interaction between Pyk2-FAT Domain and Leupaxin LD Repeats.
Biochemistry, 55, 2016
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8G97
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8GD4
 | | Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with DMFO Inhibitor 6 | | Descriptor: | 2-(benzylamino)-N'-(difluoroacetyl)pyrimidine-5-carbohydrazide, Hdac6 protein, POTASSIUM ION, ... | | Authors: | Watson, P.R, Craigin, A.D, Christianson, D.W. | | Deposit date: | 2023-03-03 | | Release date: | 2023-10-04 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Difluoromethyl-1,3,4-oxadiazoles Are Selective, Mechanism-Based, and Essentially Irreversible Inhibitors of Histone Deacetylase 6 .
J.Med.Chem., 66, 2023
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8G63
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6U1Y
 | | bcs1 AAA domain | | Descriptor: | MAGNESIUM ION, Mitochondrial chaperone BCS1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Tang, W.K, Xia, D. | | Deposit date: | 2019-08-17 | | Release date: | 2020-02-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Structures of AAA protein translocase Bcs1 suggest translocation mechanism of a folded protein.
Nat.Struct.Mol.Biol., 27, 2020
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8BXG
 | | Structure of the K/H exchanger KefC. | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, ADENOSINE MONOPHOSPHATE, Glutathione-regulated potassium-efflux system protein KefC, ... | | Authors: | Gulati, A, Drew, D. | | Deposit date: | 2022-12-08 | | Release date: | 2023-12-20 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.16 Å) | | Cite: | Structure and mechanism of the K + /H + exchanger KefC.
Nat Commun, 15, 2024
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7S5B
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6XMK
 | | 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j | | Descriptor: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-06-30 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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4XEV
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5IGS
 | | Macrolide 2'-phosphotransferase type I - complex with guanosine and oleandomycin | | Descriptor: | (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-HYDROXY-5,7,8,11,13,15-HEXAMETHYL-4,10-DIOXO-14-{[3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-1,9-DIOXASPIRO[2.13]HEXADEC-12-YL 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSIDE, GUANOSINE, ISOPROPYL ALCOHOL, ... | | Authors: | Berghuis, A.M, Fong, D.H. | | Deposit date: | 2016-02-28 | | Release date: | 2017-04-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structural Basis for Kinase-Mediated Macrolide Antibiotic Resistance.
Structure, 25, 2017
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6U49
 | | Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus | | Descriptor: | Alpha-hemolysin, SULFATE ION, fos-choline-14 | | Authors: | Liu, J, Kozhaya, L, Torres, V.J, Unutmaz, D, Lu, M. | | Deposit date: | 2019-08-23 | | Release date: | 2020-03-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure-based discovery of a small-molecule inhibitor of methicillin-resistantStaphylococcus aureusvirulence.
J.Biol.Chem., 295, 2020
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8BY2
 | | Structure of the K+/H+ exchanger KefC with GSH. | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, ADENOSINE MONOPHOSPHATE, GLUTATHIONE, ... | | Authors: | Gulati, A, Drew, D. | | Deposit date: | 2022-12-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.18 Å) | | Cite: | Structure and mechanism of the K + /H + exchanger KefC.
Nat Commun, 15, 2024
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5EYB
 | | X-ray Structure of Reb1-Ter Complex | | Descriptor: | DNA (26-MER), DNA-binding protein reb1 | | Authors: | Jaiswal, R, Choudhury, M, Zaman, S, Singh, S, Santosh, V, Bastia, D, Escalante, C.R. | | Deposit date: | 2015-11-24 | | Release date: | 2016-04-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Functional architecture of the Reb1-Ter complex of Schizosaccharomyces pombe.
Proc.Natl.Acad.Sci.USA, 113, 2016
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6UFU
 | | C2 symmetric peptide design number 1, Zappy, crystal form 1 | | Descriptor: | C2-1, Zappy, crystal form 1 | | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | | Deposit date: | 2019-09-25 | | Release date: | 2020-12-02 | | Method: | X-RAY DIFFRACTION (1.101 Å) | | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry.
Protein Sci., 29, 2020
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7SAN
 | | Crystal structure of human hypoxanthine guanine phosphoribzosyltransferase in complex with (4S,7S)-7-hydroxy-4-((guanin-9-yl)methyl)-2,5-dioxaheptan-1,7-diphosphonate | | Descriptor: | ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase | | Authors: | Guddat, L.W, Keough, D.T. | | Deposit date: | 2021-09-22 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.58155513 Å) | | Cite: | Stereo-Defined Acyclic Nucleoside Phosphonates are Selective and Potent Inhibitors of Parasite 6-Oxopurine Phosphoribosyltransferases.
J.Med.Chem., 65, 2022
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6UG3
 | | C3 symmetric peptide design number 1, Sporty, crystal form 1 | | Descriptor: | C3-1, Sporty, crystal form 1, ... | | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | | Deposit date: | 2019-09-25 | | Release date: | 2020-12-02 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry.
Protein Sci., 29, 2020
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8SWA
 | | Crystal structure of the human S-adenosylmethionine synthetase 1 in complex with SAM and PPNP | | Descriptor: | (DIPHOSPHONO)AMINOPHOSPHONIC ACID, MAGNESIUM ION, POTASSIUM ION, ... | | Authors: | Bruemmer, K.J, Pham, V.N, Toh, J.D.W. | | Deposit date: | 2023-05-18 | | Release date: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Formaldehyde regulates S -adenosylmethionine biosynthesis and one-carbon metabolism.
Science, 382, 2023
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8JZS
 | | Outward-facing SLC15A4 dimer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, lysosomal transporter | | Authors: | Zhang, S.S, Chen, X.D, Xie, M. | | Deposit date: | 2023-07-06 | | Release date: | 2023-09-27 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | Structural basis for recruitment of TASL by SLC15A4 in human endolysosomal TLR signaling.
Nat Commun, 14, 2023
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8G66
 | | Structure with SJ3149 | | Descriptor: | (3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione, Casein kinase I isoform alpha, DNA damage-binding protein 1, ... | | Authors: | Miller, D.J, Young, S.M, Fischer, M. | | Deposit date: | 2023-02-14 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | Structure of ternary complex with molecular glue targeting CK1A for degradation by the CRL4CRBN ubiquitin ligase
To Be Published
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6OI1
 | | Crystal structure of human WDR5 in complex with monomethyl L-arginine | | Descriptor: | (2S)-2-amino-5-[(N-methylcarbamimidoyl)amino]pentanoic acid, GLYCEROL, SULFATE ION, ... | | Authors: | Lorton, B.M, Harijan, R.K, Burgos, E, Bonanno, J.B, Almo, S.C, Shechter, D. | | Deposit date: | 2019-04-08 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | A Binary Arginine Methylation Switch on Histone H3 Arginine 2 Regulates Its Interaction with WDR5.
Biochemistry, 59, 2020
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