6OEZ
 
 | | Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-N-(Cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrro-lidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, N-(cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine, ... | | Authors: | Halgas, O, De Gasparo, R, Harangozo, D, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | | Deposit date: | 2019-03-28 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Targeting a Large Active Site: Structure-Based Design of Nanomolar Inhibitors of Trypanosoma brucei Trypanothione Reductase.
Chemistry, 25, 2019
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6P41
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221P
 | | THREE-DIMENSIONAL STRUCTURES OF H-RAS P21 MUTANTS: MOLECULAR BASIS FOR THEIR INABILITY TO FUNCTION AS SIGNAL SWITCH MOLECULES | | Descriptor: | H-RAS P21 PROTEIN, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Krengel, U, Scherer, A, Kabsch, W, Wittinghofer, A, Pai, E.F. | | Deposit date: | 1991-06-06 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Three-dimensional structures of H-ras p21 mutants: molecular basis for their inability to function as signal switch molecules.
Cell(Cambridge,Mass.), 62, 1990
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3SIL
 | | SIALIDASE FROM SALMONELLA TYPHIMURIUM | | Descriptor: | GLYCEROL, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Garman, E.F, Sheldrick, G.M. | | Deposit date: | 1998-07-07 | | Release date: | 1998-11-11 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | An Enzyme at Atomic Resolution: The 1.05 A Structure of Salmonella Typhimurium Neuraminidase (Sialidase)
To be Published
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121P
 | | STRUKTUR UND GUANOSINTRIPHOSPHAT-HYDROLYSEMECHANISMUS DES C-TERMINAL VERKUERZTEN MENSCHLICHEN KREBSPROTEINS P21-H-RAS | | Descriptor: | H-RAS P21 PROTEIN, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER | | Authors: | Krengel, U, Scheffzek, K, Scherer, A, Kabsch, W, Wittinghofer, A, Pai, E.F. | | Deposit date: | 1991-06-06 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Struktur Und Guanosintriphosphat-Hydrolysemechanismus Des C-Terminal Verkuerzten Menschlichen Krebsproteins P21-H-Ras
Thesis, 1991
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1A8I
 | | SPIROHYDANTOIN INHIBITOR OF GLYCOGEN PHOSPHORYLASE | | Descriptor: | BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN, GLYCOGEN PHOSPHORYLASE B | | Authors: | Gregoriou, M, Noble, M.E.M, Watson, K.A, Garman, E.F, Krulle, T.M, De La Fuente, C, Fleet, G.W.J, Oikonomakos, N.G, Johnson, L.N. | | Deposit date: | 1998-03-25 | | Release date: | 1998-07-01 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | The structure of a glycogen phosphorylase glucopyranose spirohydantoin complex at 1.8 A resolution and 100 K: the role of the water structure and its contribution to binding.
Protein Sci., 7, 1998
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1AVT
 | | SUBTILISIN CARLSBERG D-PARA-CHLOROPHENYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | | Descriptor: | SODIUM ION, SUBTILISIN CARLSBERG, TYPE VIII | | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | | Deposit date: | 1997-09-19 | | Release date: | 1998-03-25 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Biochemistry, 37, 1998
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1ATL
 | | Structural interaction of natural and synthetic inhibitors with the VENOM METALLOPROTEINASE, ATROLYSIN C (FORM-D) | | Descriptor: | CALCIUM ION, O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine, Snake venom metalloproteinase atrolysin-D, ... | | Authors: | Zhang, D, Botos, I, Gomis-Rueth, F.-X, Doll, R, Blood, C, Njoroge, F.G, Fox, J.W, Bode, W, Meyer, E.F. | | Deposit date: | 1995-05-26 | | Release date: | 1995-10-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural interaction of natural and synthetic inhibitors with the venom metalloproteinase, atrolysin C (form d).
Proc.Natl.Acad.Sci.USA, 91, 1994
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1CXV
 | | STRUCTURE OF RECOMBINANT MOUSE COLLAGENASE-3 (MMP-13) | | Descriptor: | 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE, CALCIUM ION, PROTEIN (COLLAGENASE-3), ... | | Authors: | Botos, I, Meyer, E, Swanson, S.M, Lemaitre, V, Eeckhout, Y, Meyer, E.F. | | Deposit date: | 1999-08-30 | | Release date: | 2000-08-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of recombinant mouse collagenase-3 (MMP-13).
J.Mol.Biol., 292, 1999
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1AV7
 | | SUBTILISIN CARLSBERG L-NAPHTHYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | | Descriptor: | SODIUM ION, SUBTILISIN CARLSBERG, TYPE VIII | | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | | Deposit date: | 1997-09-29 | | Release date: | 1998-04-01 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Biochemistry, 37, 1998
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4XRY
 | | Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex | | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Johnson, E.F, Fan, Y. | | Deposit date: | 2015-01-21 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
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4XZJ
 | | Crystal structure of ADP-ribosyltransferase Vis in complex with NAD | | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Putative NAD(+)--arginine ADP-ribosyltransferase Vis | | Authors: | Pfoh, R, Ravulapalli, R, Merrill, A.R, Pai, E.F. | | Deposit date: | 2015-02-04 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Characterization of Vis Toxin, a Novel ADP-Ribosyltransferase from Vibrio splendidus.
Biochemistry, 54, 2015
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4XRZ
 | | Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex | | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, GLYCEROL, ... | | Authors: | Johnson, E.F, Fan, Y. | | Deposit date: | 2015-01-21 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
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4XZK
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4YTY
 | | Structure of rat xanthine oxidoreductase, C535A/C992R/C1324S, NADH bound form | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, BICARBONATE ION, CALCIUM ION, ... | | Authors: | Nishino, T, Okamoto, K, Kawaguchi, Y, Matsumura, T, Eger, B.T, Pai, E.F. | | Deposit date: | 2015-03-18 | | Release date: | 2015-04-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The C-terminal peptide plays a role in the formation of an intermediate form during the transition between xanthine dehydrogenase and xanthine oxidase.
Febs J., 282, 2015
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4YP5
 | | Crystal structure of Methanobacterium thermoautotrophicum NMNAT in complex with NADP | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Nicotinamide-nucleotide adenylyltransferase | | Authors: | Pfoh, R, Christendat, D, Pai, E.F, Saridakis, V. | | Deposit date: | 2015-03-12 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Nicotinamide mononucleotide adenylyltransferase displays alternate binding modes for nicotinamide nucleotides.
Acta Crystallogr. D Biol. Crystallogr., 71, 2015
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4YP7
 | | Crystal structure of Methanobacterium thermoautotrophicum NMNAT in complex with NADP | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Nicotinamide-nucleotide adenylyltransferase | | Authors: | Pfoh, R, Christendat, D, Pai, E.F, Saridakis, V. | | Deposit date: | 2015-03-12 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Nicotinamide mononucleotide adenylyltransferase displays alternate binding modes for nicotinamide nucleotides.
Acta Crystallogr. D Biol. Crystallogr., 71, 2015
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4YP6
 | | Crystal structure of Methanobacterium thermoautotrophicum NMNAT in complex with NADP | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Nicotinamide-nucleotide adenylyltransferase | | Authors: | Pfoh, R, Christendat, D, Pai, E.F, Saridakis, V. | | Deposit date: | 2015-03-12 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Nicotinamide mononucleotide adenylyltransferase displays alternate binding modes for nicotinamide nucleotides.
Acta Crystallogr. D Biol. Crystallogr., 71, 2015
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5AJ2
 | | Cryo electron tomography of the Naip5-Nlrc4 inflammasome | | Descriptor: | NLR FAMILY CARD DOMAIN-CONTAINING PROTEIN 4 | | Authors: | Diebolder, C.A, Halff, E.F, Koster, A.J, Huizinga, E.G, Koning, R.I. | | Deposit date: | 2015-02-20 | | Release date: | 2015-11-11 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (40 Å) | | Cite: | Cryoelectron Tomography of the Naip5/Nlrc4 Inflammasome: Implications for Nlr Activation.
Structure, 23, 2015
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4YSW
 | | Structure of rat xanthine oxidoreductase, C-terminal deletion protein variant, NADH bound form | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, BICARBONATE ION, CALCIUM ION, ... | | Authors: | Nishino, T, Okamoto, K, Kawaguchi, Y, Matsumura, T, Eger, B.T, Pai, E.F. | | Deposit date: | 2015-03-17 | | Release date: | 2015-04-22 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | The C-terminal peptide plays a role in the formation of an intermediate form during the transition between xanthine dehydrogenase and xanthine oxidase.
Febs J., 282, 2015
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4YTZ
 | | Rat xanthine oxidoreductase, C-terminal deletion protein variant, crystal grown without dithiothreitol | | Descriptor: | BICARBONATE ION, CALCIUM ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Nishino, T, Okamoto, K, Kawaguchi, Y, Matsumura, T, Eger, B.T, Pai, E.F, Nishino, T. | | Deposit date: | 2015-03-18 | | Release date: | 2015-04-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The C-terminal peptide plays a role in the formation of an intermediate form during the transition between xanthine dehydrogenase and xanthine oxidase
Febs J., 282, 2015
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5VAY
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5VAX
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1DIM
 | | SIALIDASE FROM SALMONELLA TYPHIMURIUM COMPLEXED WITH EPANA INHIBITOR | | Descriptor: | (1R)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol, POTASSIUM ION, SIALIDASE | | Authors: | Garman, E.F, Crennell, S.C, Vimr, E.R, Laver, W.G, Taylor, G.L. | | Deposit date: | 1996-04-23 | | Release date: | 1996-12-07 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The structures of Salmonella typhimurium LT2 neuraminidase and its complexes with three inhibitors at high resolution.
J.Mol.Biol., 259, 1996
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1DIL
 | | SIALIDASE FROM SALMONELLA TYPHIMURIUM COMPLEXED WITH APANA AND EPANA INHIBITORS | | Descriptor: | (1R)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol, (1S)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol, POTASSIUM ION, ... | | Authors: | Garman, E.F, Crennell, S.C, Vimr, E.R, Laver, W.G, Taylor, G.L. | | Deposit date: | 1996-04-23 | | Release date: | 1996-12-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The structures of Salmonella typhimurium LT2 neuraminidase and its complexes with three inhibitors at high resolution.
J.Mol.Biol., 259, 1996
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