3UDH
 
 | | Crystal Structure of BACE with Compound 1 | | Descriptor: | (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one, 1,2-ETHANEDIOL, Beta-secretase 1, ... | | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UDM
 | | Crystal Structure of BACE with Compound 8 | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UDQ
 | | Crystal Structure of BACE with Compound 13 | | Descriptor: | (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1 | | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3G0S
 | | Dihydrodipicolinate synthase from Salmonella typhimurium LT2 | | Descriptor: | CHLORIDE ION, Dihydrodipicolinate synthase, GLYCEROL, ... | | Authors: | Osipiuk, J, Maltseva, N, Stam, J, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2009-01-28 | | Release date: | 2009-02-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | X-ray crystal structure of dihydrodipicolinate synthase from Salmonella typhimurium LT2.
To be Published
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3UE8
 | | Kynurenine Aminotransferase II Inhibitors | | Descriptor: | (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, CHLORIDE ION, Kynurenine/alpha-aminoadipate aminotransferase, ... | | Authors: | Dounay, A.B, Anderson, M, Bechle, B.M, Campbell, B.M, Claffey, M.M, Evdokimov, A, Edelweiss, E, Fonseca, K.R, Gan, X, Ghosh, S, Hayward, M.M, Horner, W, Kim, J.Y, McAllister, L.A, Pandit, J, Paradis, V, Parikh, V.D, Reese, M.R, Rong, S.B, Salafia, M.A, Schuyten, K, Strick, C.A, Tuttle, J.B, Valentine, J, Wang, H, Zawadzke, L.E, Verhoest, P.R. | | Deposit date: | 2011-10-28 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Discovery of Brain-Penetrant, Irreversible Kynurenine Aminotransferase II Inhibitors for Schizophrenia.
ACS Med Chem Lett, 3, 2012
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2NWH
 | | Carbohydrate kinase from Agrobacterium tumefaciens | | Descriptor: | CALCIUM ION, CHLORIDE ION, SODIUM ION, ... | | Authors: | Osipiuk, J, Xu, X, Gu, J, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2006-11-14 | | Release date: | 2006-12-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | X-ray crystal structure of carbohydrate kinase from Agrobacterium tumefaciens
To be Published
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7FGW
 | | Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with pyrimethamine, NADPH and dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, BENZAMIDINE, ... | | Authors: | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, Y, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | | Deposit date: | 2021-07-28 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Acs Chem.Biol., 17, 2022
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7OZ1
 | | Cryo-EM structure of ABCG1 E242Q mutant with ATP and cholesteryl hemisuccinate bound | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ADENOSINE-5'-TRIPHOSPHATE, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Skarda, L, Kowal, J, Locher, K.P. | | Deposit date: | 2021-06-25 | | Release date: | 2021-09-22 | | Last modified: | 2021-09-29 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structure of the Human Cholesterol Transporter ABCG1.
J.Mol.Biol., 433, 2021
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7OSL
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3K6S
 | | Structure of integrin alphaXbeta2 ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Xie, C, Zhu, J, Chen, X, Mi, L, Nishida, N, Springer, T.A. | | Deposit date: | 2009-10-09 | | Release date: | 2010-01-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structure of an integrin with an alphaI domain, complement receptor type 4.
Embo J., 29, 2010
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3K72
 | | Structure of integrin alphaX beta2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Xie, C, Zhu, J, Chen, X, Mi, L, Nishida, N, Springer, T.A. | | Deposit date: | 2009-10-11 | | Release date: | 2010-01-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Structure of an integrin with an alphaI domain, complement receptor type 4.
Embo J., 29, 2010
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3UUF
 | | Crystal structure of mono- and diacylglycerol lipase from Malassezia globosa | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LIP1, secretory lipase (Family 3), ... | | Authors: | Xu, T, Xu, J, Hou, S, Liu, J. | | Deposit date: | 2011-11-28 | | Release date: | 2012-04-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of a mono- and diacylglycerol lipase from Malassezia globosa reveals a novel lid conformation and insights into the substrate specificity.
J.Struct.Biol., 178, 2012
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2NXZ
 | | HIV-1 gp120 Envelope Glycoprotein (T257S, S334A, S375W) Complexed with CD4 and Antibody 17b | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ANTIBODY 17B, ... | | Authors: | Zhou, T, Xu, L, Dey, B, Hessell, A.J, Van Ryk, D, Xiang, S.H, Yang, X, Zhang, M.Y, Zwick, M.B, Arthos, J, Burton, D.R, Dimitrov, D.S, Sodroski, J, Wyatt, R, Nabel, G.J, Kwong, P.D. | | Deposit date: | 2006-11-20 | | Release date: | 2007-02-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structural definition of a conserved neutralization epitope on HIV-1 gp120.
Nature, 445, 2007
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6C62
 | | An unexpected vestigial protein complex reveals the evolutionary origins of an s-triazine catabolic enzyme. | | Descriptor: | AtzG, Biuret hydrolase, MAGNESIUM ION | | Authors: | Peat, T.S, Esquirol, L, Wilding, M, Liu, J.W, French, N.G, Hartley, C.J, Hideki, O, Easton, C.J, Newman, J, Scott, C. | | Deposit date: | 2018-01-17 | | Release date: | 2018-03-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | An unexpected vestigial protein complex reveals the evolutionary origins of ans-triazine catabolic enzyme.
J. Biol. Chem., 293, 2018
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6C6G
 | | An unexpected vestigial protein complex reveals the evolutionary origins of an s-triazine catabolic enzyme. Inhibitor bound complex. | | Descriptor: | AtzG, Biuret hydrolase, CALCIUM ION | | Authors: | Peat, T.S, Esquirol, L, Wilding, M, Liu, J.W, French, N.G, Hartley, C.J, Hideki, O, Easton, C.J, Newman, J, Scott, C. | | Deposit date: | 2018-01-18 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | An unexpected vestigial protein complex reveals the evolutionary origins of ans-triazine catabolic enzyme.
J. Biol. Chem., 293, 2018
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4QS9
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3UWK
 | | Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation | | Descriptor: | 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, MAGNESIUM ION, Thymidylate kinase | | Authors: | Choi, J.Y, Plummer, M.S, Starr, J, Desbonnet, C.R, Soutter, H.H, Chang, J, Miller, J.R, Dillman, K, Miller, A.A, Roush, W.R. | | Deposit date: | 2011-12-02 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
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5TOV
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2O1E
 | | Crystal Structure of the Metal-dependent Lipoprotein YcdH from Bacillus subtilis, Northeast Structural Genomics Target SR583 | | Descriptor: | MANGANESE (II) ION, YcdH | | Authors: | Forouhar, F, Zhou, W, Seetharaman, J, Chen, C.X, Fang, Y, Cunningham, K, Ma, L.-C, Janjua, H, Xiao, R, Baran, M.C, Liu, J, Acton, T.B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2006-11-28 | | Release date: | 2006-12-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of the Metal-dependent Lipoprotein YcdH from Bacillus subtilis, Northeast Structural Genomics Target SR583
To be Published
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3FXT
 | | Crystal structure of the N-terminal domain of human NUDT6 | | Descriptor: | GLYCEROL, Nucleoside diphosphate-linked moiety X motif 6 | | Authors: | Tresaugues, L, Welin, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Lehtio, L, Moche, M, Nilsson, M.E, Nyman, T, Persson, C, Sagemark, J, Schueler, H, Siponen, M.I, Thorsell, A.G, Van Den Berg, S, Weigelt, J, Wikstrom, M, Nordlund, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-01-21 | | Release date: | 2009-03-03 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of the N-terminal domain of human NUDT6
To be Published
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3G0I
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4QZ8
 | | Mouse Tdt in complex with a DSB substrate, C-G base pair | | Descriptor: | 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE, 5'-D(*AP*AP*AP*AP*AP*C)-3', 5'-D(*TP*TP*TP*TP*TP*GP*G)-3', ... | | Authors: | Gouge, J, Delarue, M. | | Deposit date: | 2014-07-27 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for a novel mechanism of DNA bridging and alignment in eukaryotic DSB DNA repair.
Embo J., 34, 2015
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4QZC
 | | Mouse Tdt, F405A mutant, in complex with a DSB substrate, C-G base pair | | Descriptor: | 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE, 5'-D(*AP*AP*AP*AP*AP*C)-3', 5'-D(*TP*TP*TP*TP*TP*GP*G)-3', ... | | Authors: | Gouge, J, Delarue, M. | | Deposit date: | 2014-07-27 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural basis for a novel mechanism of DNA bridging and alignment in eukaryotic DSB DNA repair.
Embo J., 34, 2015
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3G1U
 | | Crystal structure of Leishmania major S-adenosylhomocysteine hydrolase | | Descriptor: | ADENOSINE, Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Siponen, M.I, Welin, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Lehtio, L, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Schutz, P, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Wisniewska, M, Schueler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-01-30 | | Release date: | 2009-02-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of Leishmania major S-adenosylhomocysteine hydrolase
To be Published
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4QZG
 | | Mouse Tdt, F401A mutant, in complex with a DSB substrate, C-C base pair | | Descriptor: | 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE, 5'-D(*AP*AP*AP*AP*AP*C)-3', 5'-D(*TP*TP*TP*TP*TP*GP*C)-3', ... | | Authors: | Gouge, J, Delarue, M. | | Deposit date: | 2014-07-27 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural basis for a novel mechanism of DNA bridging and alignment in eukaryotic DSB DNA repair.
Embo J., 34, 2015
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