4LTS
 
 | | Discovery of Potent and Efficacious Cyanoguanidine-containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors | | Descriptor: | 1,2-ETHANEDIOL, 2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Zheng, X, Baumeister, T, Buckmelter, A.J, Caligiuri, M, Clodfelter, K.H, Han, B, Ho, Y, Kley, N, Lin, J, Reynoids, D.J, Sharma, G, Smith, C.C, Wang, Z, Dragovich, P.S, Oh, A, Wang, W, Zak, M, Wang, L, Yuen, P, Bair, K.W. | | Deposit date: | 2013-07-23 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.692 Å) | | Cite: | Discovery of potent and efficacious cyanoguanidine-containing nicotinamide phosphoribosyltransferase (Nampt) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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6A7B
 | | AKR1C3 complexed with new inhibitor with novel scaffold | | Descriptor: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C3, DIMETHYLFORMAMIDE, ... | | Authors: | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | | Deposit date: | 2018-07-02 | | Release date: | 2019-07-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.
Bioorg.Med.Chem., 26, 2018
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5CX3
 | | Crystal structure of FYCO1 LIR in complex with LC3A | | Descriptor: | FYVE and coiled-coil domain-containing protein 1, GLYCEROL, Microtubule-associated proteins 1A/1B light chain 3A | | Authors: | Cheng, X, Pan, L. | | Deposit date: | 2015-07-28 | | Release date: | 2016-08-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis of FYCO1 and MAP1LC3A interaction reveals a novel binding mode for Atg8-family proteins.
Autophagy, 12, 2016
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6ODB
 | | Crystal structure of HDAC8 in complex with compound 3 | | Descriptor: | GLYCEROL, Histone deacetylase 8, N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide, ... | | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | | Deposit date: | 2019-03-26 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors
To Be Published
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6IJX
 | | Crystal Structure of AKR1C1 complexed with meclofenamic acid | | Descriptor: | 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, X, Zhao, Y, Zhang, L, Zhang, H, Chen, Y, Hu, X. | | Deposit date: | 2018-10-12 | | Release date: | 2019-10-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.
Bioorg.Med.Chem., 26, 2018
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6A7A
 | | AKR1C1 complexed with new inhibitor with novel scaffold | | Descriptor: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | | Deposit date: | 2018-07-02 | | Release date: | 2019-07-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.
Bioorg.Med.Chem., 26, 2018
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6JIF
 | | Crystal Structures of Branched-Chain Aminotransferase from Pseudomonas sp. UW4 | | Descriptor: | Branched-chain-amino-acid aminotransferase, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Zheng, X, Guo, L, Li, D.F, Wu, B. | | Deposit date: | 2019-02-21 | | Release date: | 2020-01-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Biochemical and structural characterization of a highly active branched-chain amino acid aminotransferase from Pseudomonas sp. for efficient biosynthesis of chiral amino acids.
Appl.Microbiol.Biotechnol., 103, 2019
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6KAC
 | | Cryo-EM structure of the C2S2-type PSII-LHCII supercomplex from Chlamydomonas reihardtii | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | | Authors: | Sheng, X, Li, A.J, Song, D.F, Liu, Z.F. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-23 | | Last modified: | 2019-12-25 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural insight into light harvesting for photosystem II in green algae.
Nat.Plants, 5, 2019
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6KAD
 | | Cryo-EM structure of the C2S2M2L2-type PSII-LHCII supercomplex from Chlamydomonas reihardtii | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | | Authors: | Sheng, X, Watanabe, A, Li, A.J, Kim, E, Song, C, Murata, K, Song, D.F, Minagawa, J, Liu, Z.F. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural insight into light harvesting for photosystem II in green algae.
Nat.Plants, 5, 2019
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7LVA
 | | Solution structure of the HIV-1 PBS-segment | | Descriptor: | RNA (103-MER) | | Authors: | Heng, X, Song, Z. | | Deposit date: | 2021-02-24 | | Release date: | 2021-03-17 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR, SOLUTION SCATTERING | | Cite: | The three-way junction structure of the HIV-1 PBS-segment binds host enzyme important for viral infectivity.
Nucleic Acids Res., 49, 2021
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5MHT
 | | TERNARY STRUCTURE OF HHAI METHYLTRANSFERASE WITH HEMIMETHYLATED DNA AND ADOHCY | | Descriptor: | DNA (5'-D(*CP*CP*AP*TP*GP*(5CM)P*GP*CP*TP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*AP*GP*CP*GP*CP*AP*TP*GP*G)-3'), PROTEIN (HHAI METHYLTRANSFERASE), ... | | Authors: | Cheng, X. | | Deposit date: | 1996-10-22 | | Release date: | 1997-07-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A structural basis for the preferential binding of hemimethylated DNA by HhaI DNA methyltransferase.
J.Mol.Biol., 263, 1996
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2EXX
 | | Crystal structure of HSCARG from Homo sapiens in complex with NADP | | Descriptor: | GLYCEROL, HSCARG protein, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Dai, X, Chen, Q, Yao, D, Liang, Y, Dong, Y, Gu, X, Zheng, X, Luo, M. | | Deposit date: | 2005-11-09 | | Release date: | 2006-11-21 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Restructuring of the dinucleotide-binding fold in an NADP(H) sensor protein.
Proc.Natl.Acad.Sci.USA, 104, 2007
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1MHT
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3CBP
 | | Set7/9-ER-Sinefungin complex | | Descriptor: | BETA-MERCAPTOETHANOL, Estrogen receptor, GLYCEROL, ... | | Authors: | Cheng, X, Jia, D. | | Deposit date: | 2008-02-22 | | Release date: | 2008-05-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Regulation of estrogen receptor alpha by the SET7 lysine methyltransferase.
Mol.Cell, 30, 2008
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3CBO
 | | SET7/9-ER-AdoHcy complex | | Descriptor: | BETA-MERCAPTOETHANOL, Estrogen receptor, GLYCEROL, ... | | Authors: | Cheng, X, Jia, D. | | Deposit date: | 2008-02-22 | | Release date: | 2008-05-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Regulation of estrogen receptor alpha by the SET7 lysine methyltransferase.
Mol.Cell, 30, 2008
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3CBM
 | | SET7/9-ER-AdoMet complex | | Descriptor: | BETA-MERCAPTOETHANOL, Estrogen receptor, Histone-lysine N-methyltransferase SETD7, ... | | Authors: | Cheng, X, Jia, D. | | Deposit date: | 2008-02-22 | | Release date: | 2008-05-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Regulation of estrogen receptor alpha by the SET7 lysine methyltransferase.
Mol.Cell, 30, 2008
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2MB5
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2M2D
 | | Human programmed cell death 1 receptor | | Descriptor: | Programmed cell death protein 1 | | Authors: | Veverka, V, Cheng, X, Waters, L.C, Muskett, F.W, Morgan, S, Lesley, A, Griffiths, M, Stubberfield, C, Griffin, R, Henry, A.J, Robinson, M.K, Jansson, A, Ladbury, J.E, Ikemizu, S, Davis, S.J, Carr, M.D. | | Deposit date: | 2012-12-18 | | Release date: | 2013-02-27 | | Last modified: | 2013-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure and interactions of the human programmed cell death 1 receptor.
J.Biol.Chem., 288, 2013
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2PVC
 | | DNMT3L recognizes unmethylated histone H3 lysine 4 | | Descriptor: | DNA (cytosine-5)-methyltransferase 3-like, Histone H3 peptide, ZINC ION | | Authors: | Cheng, X. | | Deposit date: | 2007-05-09 | | Release date: | 2007-08-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.69 Å) | | Cite: | DNMT3L connects unmethylated lysine 4 of histone H3 to de novo methylation of DNA.
Nature, 448, 2007
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2PV0
 | | DNA methyltransferase 3 like protein (DNMT3L) | | Descriptor: | DNA (cytosine-5)-methyltransferase 3-like, ZINC ION | | Authors: | Cheng, X. | | Deposit date: | 2007-05-09 | | Release date: | 2007-08-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | DNMT3L connects unmethylated lysine 4 of histone H3 to de novo methylation of DNA.
Nature, 448, 2007
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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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4MPZ
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4LVG
 | | 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)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-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 (1.702 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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