4MPZ
 
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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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7XF3
 | | The structure of HLA-B*1501/BM58-66AF9 | | Descriptor: | 9-mer peptide from Matrix protein 1, Beta-2-microglobulin, MHC class I antigen | | Authors: | Zhao, Y.Z, Xiao, W.L, Wu, Y.N, Fan, W.F, Yue, C, Zhang, Q.X, Zhang, D.N, Yuan, X.J, Yao, S.J, Liu, S, Li, M, Wang, P.Y, Zhang, H.J, Zhang, J, Zhao, M, Zheng, X.Q, Liu, W.J, Gao, G.F, Liu, W.L. | | Deposit date: | 2022-03-31 | | Release date: | 2023-02-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Parallel T Cell Immunogenic Regions in Influenza B and A Viruses with Distinct Nuclear Export Signal Functions: The Balance between Viral Life Cycle and Immune Escape.
J Immunol., 210, 2023
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5FN0
 | | Crystal structure of Pseudomonas fluorescens kynurenine-3- monooxygenase (KMO) in complex with GSK180 | | Descriptor: | 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, KYNURENINE 3-MONOOXYGENASE | | Authors: | Mole, D.J, Webster, S.P, Uings, I, Zheng, X, Binnie, M, Wilson, K, Hutchinson, J.P, Mirguet, O, Walker, A, Beaufils, B, Ancellin, N, Trottet, L, Beneton, V, Mowat, C.G, Wilkinson, M, Rowland, P, Haslam, C, McBride, A, Homer, N.Z.M, Baily, J.E, Sharp, M.G.F, Garden, O.J, Hughes, J, Howie, S.E.M, Holmes, D, Liddle, J, Iredale, J.P. | | Deposit date: | 2015-11-10 | | Release date: | 2016-01-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Kynurenine-3-Monooxygenase Inhibition Prevents Multiple Organ Failure in Rodent Models of Acute Pancreatitis.
Nat.Med. (N.Y.), 22, 2016
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6K8N
 | | Crystal structure of the Sulfolobus solfataricus topoisomerase III | | Descriptor: | ZINC ION, topoisomerase III | | Authors: | Wang, H.Q, Zhang, J.H, Zheng, X, Zheng, Z.F, Dong, Y.H, Huang, L, Gong, Y. | | Deposit date: | 2019-06-13 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of the Sulfolobus solfataricus topoisomerase III reveal that its C-terminal novel zinc finger part is a unique decatenation domain
To Be Published
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6K8O
 | | Crystal structure of the Sulfolobus solfataricus topoisomerase III in complex with DNA | | Descriptor: | DNA (5'-D(*GP*CP*AP*AP*GP*GP*TP*C)-3'), ZINC ION, topoisomerase III | | Authors: | Wang, H.Q, Zhang, J.H, Zheng, X, Zheng, Z.F, Dong, Y.H, Huang, L, Gong, Y. | | Deposit date: | 2019-06-13 | | Release date: | 2020-06-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structures of the Sulfolobus solfataricus topoisomerase III reveal that its C-terminal novel zinc finger part is a unique decatenation domain
To Be Published
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4ORO
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4OR6
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2XPK
 | | Cell-penetrant, nanomolar O-GlcNAcase inhibitors selective against lysosomal hexosaminidases | | Descriptor: | N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDIN-8-YL]-3-SULFANYLPROPANAMIDE, O-GLCNACASE NAGJ | | Authors: | Dorfmueller, H.C, Borodkin, V.S, Schimpl, M, Zheng, X, Kime, R, Read, K.D, van Aalten, D.M.F. | | Deposit date: | 2010-08-26 | | Release date: | 2011-03-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Cell-Penetrant, Nanomolar O-Glcnacase Inhibitors Selective Against Lysosomal Hexosaminidases.
Chem.Biol, 17, 2010
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4Q46
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4OR4
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5EIB
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7ONS
 | | PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) | | Descriptor: | 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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7ONR
 | | PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9) | | Descriptor: | 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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7ONT
 | | PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22) | | Descriptor: | 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M.J, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.853 Å) | | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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1ON9
 | | Transcarboxylase 12S crystal structure: hexamer assembly and substrate binding to a multienzyme core (with hydrolyzed methylmalonyl-coenzyme a bound) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CADMIUM ION, METHYLMALONYL-COENZYME A, ... | | Authors: | Hall, P.R, Wang, Y.-F, Rivera-Hainaj, R.E, Zheng, X, Pustai-Carey, M, Carey, P.R, Yee, V.C. | | Deposit date: | 2003-02-27 | | Release date: | 2003-05-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Transcarboxylase 12S crystal structure: hexamer assembly and substrate binding to a multienzyme core
Embo J., 22, 2003
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8XQA
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8XQ4
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8XPQ
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8XQ8
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8XQ7
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8XQ9
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2KW0
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1ON3
 | | Transcarboxylase 12S crystal structure: hexamer assembly and substrate binding to a multienzyme core (with methylmalonyl-coenzyme a and methylmalonic acid bound) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CADMIUM ION, METHYLMALONIC ACID, ... | | Authors: | Hall, P.R, Wang, Y.-F, Rivera-Hainaj, R.E, Zheng, X, Pustai-Carey, M, Carey, P.R, Yee, V.C. | | Deposit date: | 2003-02-26 | | Release date: | 2003-05-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Transcarboxylase 12S crystal structure: hexamer assembly and substrate binding to a multienzyme core
Embo J., 22, 2003
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4N9D
 | | Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | | Descriptor: | 1,2-ETHANEDIOL, 4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhao, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X. | | Deposit date: | 2013-10-20 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 24, 2014
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