4FAM
| Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid (17) | Descriptor: | 1,2-ETHANEDIOL, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid, Aldo-keto reductase family 1 member C3, ... | Authors: | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | Deposit date: | 2012-05-22 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3 J.Med.Chem., 55, 2012
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4ER6
| Crystal structure of human DOT1L in complex with inhibitor SGC0946 | Descriptor: | 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, BROMIDE ION, Histone-lysine N-methyltransferase, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Scopton, A, Li, Y, Nguyen, K.T, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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4E5J
| Crystal structure of avian influenza virus PAn bound to compound 5 | Descriptor: | 2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid, MANGANESE (II) ION, Polymerase protein PA, ... | Authors: | DuBois, R.M, Slavish, P.J, Webb, T.R, White, S.W. | Deposit date: | 2012-03-14 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural and Biochemical Basis for Development of Influenza Virus Inhibitors Targeting the PA Endonuclease. Plos Pathog., 8, 2012
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4EXL
| Crystal structure of phosphate ABC transporter, periplasmic phosphate-binding protein PstS 1 (PBP1) from Streptococcus pneumoniae Canada MDR_19A | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Phosphate-binding protein pstS 1 | Authors: | Stogios, P.J, Wawrzak, Z, Kudritska, M, Minasov, G, Yim, V, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-04-30 | Release date: | 2012-05-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of phosphate ABC transporter, periplasmic phosphate-binding protein PstS 1 (PBP1) from Streptococcus pneumoniae Canada MDR_19A To be Published
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4EHZ
| The Jak1 kinase domain in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1 | Authors: | Lupardus, P.J, Steffek, M. | Deposit date: | 2012-04-04 | Release date: | 2012-07-04 | Last modified: | 2013-01-23 | Method: | X-RAY DIFFRACTION (2.174 Å) | Cite: | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2. J.Med.Chem., 55, 2012
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4C6Z
| Crystal structure of M. tuberculosis C171Q KasA in complex with TLM3 | Descriptor: | (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate, (5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one, 1,2-ETHANEDIOL, ... | Authors: | Schiebel, J, Kapilashrami, K, Fekete, A, Bommineni, G.R, Schaefer, C.M, Mueller, M.J, Tonge, P.J, Kisker, C. | Deposit date: | 2013-09-19 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Basis for the Recognition of Mycolic Acid Precursors by Kasa, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis J.Biol.Chem., 288, 2013
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4C73
| Crystal structure of M. tuberculosis C171Q KasA in complex with TLM6 | Descriptor: | (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate, (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one, 1,2-ETHANEDIOL, ... | Authors: | Schiebel, J, Kapilashrami, K, Fekete, A, Bommineni, G.R, Schaefer, C.M, Mueller, M.J, Tonge, P.J, Kisker, C. | Deposit date: | 2013-09-19 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Basis for the Recognition of Mycolic Acid Precursors by Kasa, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis J.Biol.Chem., 288, 2013
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4C3V
| Extensive counter-ion interactions with subtilisin in aqueous medium, no Cs soak | Descriptor: | CALCIUM ION, SODIUM ION, SUBTILISIN CARLSBERG, ... | Authors: | Cianci, M, Negroni, J, Helliwell, J.R, Halling, P.J. | Deposit date: | 2013-08-27 | Release date: | 2014-08-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Extensive Counter-Ion Interactions Seen at the Surface of Subtilisin in an Aqueous Medium Rsc Adv, 2014
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4FAL
| Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)-N-methylbenzamide (80) | Descriptor: | 1,2-ETHANEDIOL, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide, Aldo-keto reductase family 1 member C3, ... | Authors: | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | Deposit date: | 2012-05-22 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3 J.Med.Chem., 55, 2012
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4FEV
| Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, with substrate kanamycin and small molecule inhibitor pyrazolopyrimidine PP1 | Descriptor: | 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE, ACETATE ION, Aminoglycoside 3'-phosphotransferase AphA1-IAB, ... | Authors: | Stogios, P.J, Evdokimova, E, Wawrzak, Z, Minasov, G, Egorova, O, Di Leo, R, Shakya, T, Spanogiannopoulos, P, Wright, G.D, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-05-30 | Release date: | 2012-06-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structure-guided optimization of protein kinase inhibitors reverses aminoglycoside antibiotic resistance. Biochem.J., 454, 2013
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4F78
| Crystal Structure of Vancomycin Resistance D,D-dipeptidase VanXYg | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, D,D-dipeptidase/D,D-carboxypeptidase, ... | Authors: | Stogios, P.J, Wawrzak, Z, Evdokimova, E, Minasov, G, Egorova, O, Di Leo, R, Kudritska, M, Yim, V, Meziane-Cherif, D, Courvalin, P, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-05-15 | Release date: | 2012-05-23 | Last modified: | 2014-05-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis for the evolution of vancomycin resistance D,D-peptidases. Proc.Natl.Acad.Sci.USA, 111, 2014
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5O9W
| Thebaine 6-O-demethylase (T6ODM) from Papaver somniferum in complex with 2-oxoglutarate | Descriptor: | 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, DI(HYDROXYETHYL)ETHER, ... | Authors: | Kluza, A, Niedzialkowska, E, Kurpiewska, K, Porebski, P.J, Borowski, T. | Deposit date: | 2017-06-20 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structure of thebaine 6-O-demethylase from the morphine biosynthesis pathway. J. Struct. Biol., 202, 2018
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4E5G
| Crystal structure of avian influenza virus PAn bound to compound 2 | Descriptor: | 2-4-DIOXO-4-PHENYLBUTANOIC ACID, MANGANESE (II) ION, Polymerase protein PA, ... | Authors: | DuBois, R.M, Slavish, P.J, Webb, T.R, White, S.W. | Deposit date: | 2012-03-14 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.647 Å) | Cite: | Structural and Biochemical Basis for Development of Influenza Virus Inhibitors Targeting the PA Endonuclease. Plos Pathog., 8, 2012
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4C71
| Crystal structure of M. tuberculosis C171Q KasA in complex with TLM18 | Descriptor: | (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate, (R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE, 1,2-ETHANEDIOL, ... | Authors: | Schiebel, J, Kapilashrami, K, Fekete, A, Bommineni, G.R, Schaefer, C.M, Mueller, M.J, Tonge, P.J, Kisker, C. | Deposit date: | 2013-09-19 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Basis for the Recognition of Mycolic Acid Precursors by Kasa, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis J.Biol.Chem., 288, 2013
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4CPZ
| Structure of the Neuraminidase from the B/Lyon/CHU/15.216/2011 virus in complex with Zanamivir | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Vachieri, S.G, Collins, P.J, Escuret, V, Casalegno, J.S, Cattle, N, Ferraris, O, Sabatier, M, Frobert, E, Caro, V, Skehel, J.J, Gamblin, S.J, Valla, F, Valette, M, Ottmann, M, McCauley, J.W, Daniels, R.S, Lina, B. | Deposit date: | 2014-02-09 | Release date: | 2014-05-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A Novel I221 L Substitution in Neuraminidase Confers High Level Resistance to Oseltamivir in Influenza B Viruses. J.Infect.Dis., 210, 2014
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4FQ1
| Crystal Structure of PGT121 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab heavy chain, Fab light chain | Authors: | Scharf, L, Bjorkman, P.J. | Deposit date: | 2012-06-24 | Release date: | 2012-11-14 | Last modified: | 2021-05-19 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Complex-type N-glycan recognition by potent broadly neutralizing HIV antibodies. Proc.Natl.Acad.Sci.USA, 109, 2012
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4FEU
| Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, with substrate kanamycin and small molecule inhibitor anthrapyrazolone SP600125 | Descriptor: | 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE, ACETATE ION, Aminoglycoside 3'-phosphotransferase AphA1-IAB, ... | Authors: | Stogios, P.J, Evdokimova, E, Wawrzak, Z, Minasov, G, Egorova, O, Di Leo, R, Shakya, T, Spanogiannopoulos, P, Wright, G.D, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-05-30 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structure-guided optimization of protein kinase inhibitors reverses aminoglycoside antibiotic resistance. Biochem.J., 454, 2013
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2R0F
| Ligand free structure of fungal lectin CGL3 | Descriptor: | CGL3 lectin | Authors: | Waelti, M.A, Walser, P.J, Thore, S, Gruenler, A, Ban, N, Kuenzler, M, Aebi, M. | Deposit date: | 2007-08-19 | Release date: | 2008-05-20 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Basis for Chitotetraose Coordination by CGL3, a Novel Galectin-Related Protein from Coprinopsis cinerea J.Mol.Biol., 379, 2008
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4F8I
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2R0H
| Fungal lectin CGL3 in complex with chitotriose (chitotetraose) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CGL3 lectin | Authors: | Waelti, M.A, Walser, P.J, Thore, S, Gruenler, A, Ban, N, Kuenzler, M, Aebi, M. | Deposit date: | 2007-08-20 | Release date: | 2008-05-20 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Basis for Chitotetraose Coordination by CGL3, a Novel Galectin-Related Protein from Coprinopsis cinerea J.Mol.Biol., 379, 2008
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4FL6
| Crystal structure of the complex of the 3-MBT repeat domain of L3MBTL3 and UNC1215 | Descriptor: | Lethal(3)malignant brain tumor-like protein 3, UNKNOWN ATOM OR ION, [2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone} | Authors: | Zhong, N, Tempel, W, Ravichandran, M, Dong, A, Ingerman, L.A, Graslund, S, Frye, S.V, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-06-14 | Release date: | 2012-06-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery of a chemical probe for the L3MBTL3 methyllysine reader domain. Nat. Chem. Biol., 9, 2013
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4FO1
| Crystal structure of lincosamide antibiotic adenylyltransferase LnuA, apo | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Lincosamide resistance protein | Authors: | Stogios, P.J, Wawrzak, Z, Minasov, G, Evdokimova, E, Egorova, O, Kudritska, M, Yim, V, Courvalin, P, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-06-20 | Release date: | 2012-07-04 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structure of lincosamide antibiotic adenylyltransferase LnuA, apo TO BE PUBLISHED
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4FQ2
| Crystal Structure of 10-1074 Fab | Descriptor: | 1,2-ETHANEDIOL, Fab heavy chain, Fab light chain, ... | Authors: | Scharf, L, Bjorkman, P.J. | Deposit date: | 2012-06-24 | Release date: | 2012-11-14 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Complex-type N-glycan recognition by potent broadly neutralizing HIV antibodies. Proc.Natl.Acad.Sci.USA, 109, 2012
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4FA3
| Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid (86) | Descriptor: | (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | Deposit date: | 2012-05-21 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3 J.Med.Chem., 55, 2012
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4U98
| Structure of mycobacterial maltokinase, the missing link in the essential GlgE-pathway (AppCp complex) | Descriptor: | MAGNESIUM ION, Maltokinase, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | Authors: | Fraga, J, Empadinhas, N, Pereira, P.J.B, Macedo-Ribeiro, S. | Deposit date: | 2014-08-05 | Release date: | 2015-02-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Structure of mycobacterial maltokinase, the missing link in the essential GlgE-pathway. Sci Rep, 5, 2015
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