5TRK
 
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4MC9
 | | HIV protease in complex with AA74 | | Descriptor: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | | Deposit date: | 2013-08-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
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5BOE
 | | Crystal structure of Staphylococcus aureus enolase in complex with PEP | | Descriptor: | Enolase, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Wang, C.L, Wu, Y.F, Han, L, Wu, M.H, Zhang, X, Zang, J.Y. | | Deposit date: | 2015-05-27 | | Release date: | 2015-12-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Octameric structure of Staphylococcus aureus enolase in complex with phosphoenolpyruvate
Acta Crystallogr.,Sect.D, 71, 2015
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5XLT
 | | The crystal structure of tubulin in complex with 4'-demethylepipodophyllotoxin | | Descriptor: | (5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Yu, Y, Chen, Q. | | Deposit date: | 2017-05-11 | | Release date: | 2017-09-27 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.813 Å) | | Cite: | Structure of 4'-demethylepipodophyllotoxin in complex with tubulin provides a rationale for drug design
Biochem. Biophys. Res. Commun., 493, 2017
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4DRX
 | | GTP-Tubulin in complex with a DARPIN | | Descriptor: | Designed ankyrin repeat protein (DARPIN) D1, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Pecqueur, L, Gigant, B, Knossow, M. | | Deposit date: | 2012-02-17 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | A designed ankyrin repeat protein selected to bind to tubulin caps the microtubule plus end.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4DRT
 | | Three dimensional structure of de novo designed serine hydrolase OSH26, Northeast Structural Genomics Consortium (NESG) target OR89 | | Descriptor: | CHLORIDE ION, SODIUM ION, de novo designed serine hydrolase, ... | | Authors: | Kuzin, A, Su, M, Rajagopalan, S, Seetharaman, J, Sahdev, S, Xiao, R, Ciccosanti, C, Baker, D, Everett, J.K, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2012-02-17 | | Release date: | 2012-04-18 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
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7T02
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6W7F
 | | Structure of EED bound to inhibitor 5285 | | Descriptor: | 8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine, GLYCEROL, Polycomb protein EED | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development.
J.Med.Chem., 63, 2020
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2BDN
 | | Crystal structure of human MCP-1 bound to a blocking antibody, 11K2 | | Descriptor: | Antibody heavy chain 11K2, Antibody light chain 11K2, Small inducible cytokine A2 | | Authors: | Boriack-Sjodin, P.A, Rushe, M, Reid, C, Jarpe, M, van Vlijmen, H, Bailly, V. | | Deposit date: | 2005-10-20 | | Release date: | 2006-06-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Structure activity relationships of monocyte chemoattractant proteins in complex with a blocking antibody.
Protein Eng.Des.Sel., 19, 2006
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6PDJ
 | | Tyrosine-protein kinase LCK bound to Compound 11 | | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide, NICKEL (II) ION, ... | | Authors: | Critton, D.A. | | Deposit date: | 2019-06-19 | | Release date: | 2019-10-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Discovery of Pyridazinone and Pyrazolo[1,5-a]pyridine Inhibitors of C-Terminal Src Kinase.
Acs Med.Chem.Lett., 10, 2019
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4I0T
 | | Crystal structure of spleen tyrosine kinase complexed with 2-(5,6,7,8-Tetrahydro-imidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid tert-butylamide | | Descriptor: | N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK | | Authors: | Kuglstatter, A, Slade, M. | | Deposit date: | 2012-11-19 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 56, 2013
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4I0S
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4I0R
 | | Crystal structure of spleen tyrosine kinase complexed with 2-(3,4,5-Trimethoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide | | Descriptor: | N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK | | Authors: | Kuglstatter, A, Villasenor, A.G. | | Deposit date: | 2012-11-19 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 56, 2013
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6W2D
 | | Structures of Capsid and Capsid-Associated Tegument Complex inside the Epstein-Barr Virus | | Descriptor: | Capsid vertex component 1, Capsid vertex component 2, Large tegument protein deneddylase, ... | | Authors: | Liu, W, Cui, Y.X, Wang, C.Y, Li, Z.H, Gong, D.Y, Dai, X.H, Bi, G.Q, Sun, R, Zhou, Z.H. | | Deposit date: | 2020-03-05 | | Release date: | 2020-07-15 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structures of capsid and capsid-associated tegument complex inside the Epstein-Barr virus.
Nat Microbiol, 5, 2020
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4LV9
 | | Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | | Descriptor: | 1,2-ETHANEDIOL, 7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | | Deposit date: | 2013-07-26 | | Release date: | 2013-09-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.807 Å) | | Cite: | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
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4LVF
 | | Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | | Descriptor: | (1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamide, 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | | Deposit date: | 2013-07-26 | | Release date: | 2013-09-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
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4LVA
 | | Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | | Descriptor: | 1,2-ETHANEDIOL, N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | | Deposit date: | 2013-07-26 | | Release date: | 2013-09-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
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4X6M
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4X6N
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4X6O
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5WQJ
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5WQK
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5XSD
 | | XylFII-LytSN complex mutant - D103A | | Descriptor: | Periplasmic binding protein/LacI transcriptional regulator, Signal transduction histidine kinase, LytS | | Authors: | Li, J.X, Wang, C.Y, Zhang, P. | | Deposit date: | 2017-06-13 | | Release date: | 2017-08-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular mechanism of environmental d-xylose perception by a XylFII-LytS complex in bacteria
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5XSS
 | | XylFII molecule | | Descriptor: | Periplasmic binding protein/LacI transcriptional regulator, beta-D-xylopyranose | | Authors: | Li, J.X, Wang, C.Y, Zhang, P. | | Deposit date: | 2017-06-15 | | Release date: | 2017-08-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.093 Å) | | Cite: | Molecular mechanism of environmental d-xylose perception by a XylFII-LytS complex in bacteria
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6VIE
 | | Structure of caspase-1 in complex with gasdermin D | | Descriptor: | Caspase-1 subunit p10, Caspase-1 subunit p20, Gasdermin-D | | Authors: | Liu, Z, Xiao, T.S. | | Deposit date: | 2020-01-13 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Caspase-1 Engages Full-Length Gasdermin D through Two Distinct Interfaces That Mediate Caspase Recruitment and Substrate Cleavage.
Immunity, 53, 2020
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