2A3A
 
 | | Crystal structure of Aspergillus fumigatus chitinase B1 in complex with theophylline | | Descriptor: | SULFATE ION, THEOPHYLLINE, chitinase | | Authors: | Rao, F.V, Andersen, O.A, Vora, K.A, DeMartino, J.A, van Aalten, D.M.F. | | Deposit date: | 2005-06-24 | | Release date: | 2005-09-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Methylxanthine drugs are chitinase inhibitors: investigation of inhibition and binding modes.
Chem.Biol., 12, 2005
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6SCE
 | | Structure of a Type III CRISPR defence DNA nuclease activated by cyclic oligoadenylate | | Descriptor: | Uncharacterized protein, cyclic oligoadenylate | | Authors: | McMahon, S.A, Zhu, W, Graham, S, White, M.F, Gloster, T.M. | | Deposit date: | 2019-07-24 | | Release date: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structure and mechanism of a Type III CRISPR defence DNA nuclease activated by cyclic oligoadenylate.
Nat Commun, 11, 2020
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6SDR
 | | W-formate dehydrogenase from Desulfovibrio vulgaris - Oxidized form | | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, Formate dehydrogenase, alpha subunit, ... | | Authors: | Oliveira, A.R, Mota, C, Mourato, C, Domingos, R.M, Santos, M.F.A, Gesto, D, Guigliarelli, B, Santos-Silva, T, Romao, M.J, Pereira, I.C. | | Deposit date: | 2019-07-29 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Towards the mechanistic understanding of enzymatic CO2 reduction
Acs Catalysis, 2020
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6SAF
 | | The Fk1 domain of FKBP51 in complex with (S)-(R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl 1-((1R,4aR,8aR)-4-oxodecahydronaphthalene-1-carbonyl)piperidine-2-carboxylate | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate | | Authors: | Feng, X, Sippel, C, Knaup, F, Bracher, A, Staibano, S, Romano, M.F, Hausch, F. | | Deposit date: | 2019-07-16 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | A Novel Decalin-Based Bicyclic Scaffold for FKBP51-Selective Ligands.
J.Med.Chem., 63, 2020
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6RQZ
 | | GOLGI ALPHA-MANNOSIDASE II complex with Manno-epi-cyclophellitol aziridine | | Descriptor: | (1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, Alpha-mannosidase 2, ... | | Authors: | Armstrong, Z, Lahav, D, Johnson, R, Kuo, C.L, Beenakker, T.J.M, de Boer, C, Wong, C.S, Debets, M, van der Stelt, M, Codee, J.D.C, Aerts, J.M.F.G, Wu, L, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2019-05-16 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Manno- epi -cyclophellitols Enable Activity-Based Protein Profiling of Human alpha-Mannosidases and Discovery of New Golgi Mannosidase II Inhibitors.
J.Am.Chem.Soc., 142, 2020
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5B8A
 | | Crystal structure of oxidized chimeric EcAhpC1-186-YFSKHN | | Descriptor: | Alkyl hydroperoxide reductase subunit C,Peroxiredoxin-2, GLYCEROL, SULFATE ION | | Authors: | Kamariah, N, Sek, M.F, Eisenhaber, B, Eisenhaber, F, Gruber, G. | | Deposit date: | 2016-06-14 | | Release date: | 2017-02-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Transition steps in peroxide reduction and a molecular switch for peroxide robustness of prokaryotic peroxiredoxins.
Sci Rep, 6, 2016
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2RIQ
 | | Crystal Structure of the Third Zinc-binding domain of human PARP-1 | | Descriptor: | ETHANOL, GLYCEROL, Poly [ADP-ribose] polymerase 1, ... | | Authors: | Pascal, J.M, Langelier, M.F, Servent, K.M. | | Deposit date: | 2007-10-12 | | Release date: | 2008-01-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A Third Zinc-binding Domain of Human Poly(ADP-ribose) Polymerase-1 Coordinates DNA-dependent Enzyme Activation.
J.Biol.Chem., 283, 2008
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5BW6
 | | Tryptophan Synthase from Salmonella typhimurium in complex with a single molecule of 2-({[4-(trifluoromethoxy)phenyl]carbonyl}amino)ethyl dihydrogen phosphate (F6) in the alpha-site. | | Descriptor: | 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | | Authors: | Hilario, E, Caulkins, B.G, Young, R.P, Niks, D, Dunn, M.F, Mueller, L.J, Fan, L. | | Deposit date: | 2015-06-06 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Visualizing the tunnel in tryptophan synthase with crystallography: Insights into a selective filter for accommodating indole and rejecting water.
Biochim.Biophys.Acta, 1864, 2016
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2OID
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2C1G
 | | Structure of Streptococcus pneumoniae peptidoglycan deacetylase (SpPgdA) | | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, PEPTIDOGLYCAN GLCNAC DEACETYLASE, ... | | Authors: | Blair, D.E, Schuttelkopf, A.W, MacRae, J.I, van Aalten, D.M.F. | | Deposit date: | 2005-09-14 | | Release date: | 2005-09-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure and metal-dependent mechanism of peptidoglycan deacetylase, a streptococcal virulence factor.
Proc. Natl. Acad. Sci. U.S.A., 102, 2005
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2OR2
 | | Structure of the W47A/W242A Mutant of Bacterial Phosphatidylinositol-Specific Phospholipase C | | Descriptor: | 1-phosphatidylinositol phosphodiesterase | | Authors: | Shao, C, Shi, X, Wehbi, H, Zambonelli, C, Head, J.F, Seaton, B.A, Roberts, M.F. | | Deposit date: | 2007-02-01 | | Release date: | 2007-02-13 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Dimer structure of an interfacially impaired phosphatidylinositol-specific phospholipase C.
J.Biol.Chem., 282, 2007
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4DLO
 | | Crystal structure of the GAIN and HormR domains of brain angiogenesis inhibitor 3 (BAI3) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Brain-specific angiogenesis inhibitor 3, ... | | Authors: | Arac, D, Boucard, A.A, Bolliger, M.F, Nguyen, J, Soltis, M, Sudhof, T.C, Brunger, A.T. | | Deposit date: | 2012-02-06 | | Release date: | 2012-02-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A novel evolutionarily conserved domain of cell-adhesion GPCRs mediates autoproteolysis.
Embo J., 31, 2012
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2BKY
 | | Crystal structure of the Alba1:Alba2 heterodimer from sulfolobus solfataricus | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DNA/RNA-BINDING PROTEIN ALBA 1, DNA/RNA-BINDING PROTEIN ALBA 2 | | Authors: | Jelinska, C, Conroy, M.J, Craven, C.J, Bullough, P.A, Waltho, J.P, Taylor, G.L, White, M.F. | | Deposit date: | 2005-02-22 | | Release date: | 2005-07-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Obligate Heterodimerization of the Archaeal Alba2 Protein with Alba1 Provides a Mechanism for Control of DNA Packaging.
Structure, 13, 2005
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2BEM
 | | Crystal structure of the Serratia marcescens chitin-binding protein CBP21 | | Descriptor: | 1,2-ETHANEDIOL, CBP21, SODIUM ION, ... | | Authors: | Vaaje-Kolstad, G, Houston, D.R, Eijsink, V.G.H, van Aalten, D.M.F. | | Deposit date: | 2004-11-26 | | Release date: | 2004-12-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal Structure and Binding Properties of the Serratia Marcescens Chitin-Binding Protein Cbp21
J.Biol.Chem., 280, 2005
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2BHN
 | | XPF from Aeropyrum pernix | | Descriptor: | XPF ENDONUCLEASE | | Authors: | Newman, M, Murray-Rust, J, Lally, J, Rudolf, J, Fadden, A, Knowles, P.P, White, M.F, McDonald, N.Q. | | Deposit date: | 2005-01-14 | | Release date: | 2005-02-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure of an XPF endonuclease with and without DNA suggests a model for substrate recognition.
EMBO J., 24, 2005
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5A0B
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | | Deposit date: | 2015-04-17 | | Release date: | 2015-08-19 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
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2PLQ
 | | Crystal structure of the amidase from geobacillus pallidus RAPc8 | | Descriptor: | Aliphatic amidase | | Authors: | Kimani, S.W, Sewell, B.T, Agarkar, V.B, Sayed, M.F, Cowan, D.A. | | Deposit date: | 2007-04-20 | | Release date: | 2007-05-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The quaternary structure of the amidase from Geobacillus pallidus RAPc8 is
revealed by its crystal packing.
Acta Crystallogr.,Sect.F, 62, 2006
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4H12
 | | The crystal structure of methyltransferase domain of human SET domain-containing protein 2 in complex with S-adenosyl-L-homocysteine | | Descriptor: | CHLORIDE ION, Histone-lysine N-methyltransferase SETD2, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Amaya, M.F, Dong, A, Zeng, H, Mackenzie, F, Bunnage, M, Weigelt, J, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-10 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Sinefungin Derivatives as Inhibitors and Structure Probes of Protein Lysine Methyltransferase SETD2.
J.Am.Chem.Soc., 134, 2012
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6SCF
 | | A viral anti-CRISPR subverts type III CRISPR immunity by rapid degradation of cyclic oligoadenylate | | Descriptor: | Uncharacterized protein, cyclic oligoadenylate | | Authors: | McMahon, S.A, Athukoralage, J.S, Graham, S, White, M.F, Gloster, T.M. | | Deposit date: | 2019-07-24 | | Release date: | 2019-10-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | An anti-CRISPR viral ring nuclease subverts type III CRISPR immunity.
Nature, 577, 2020
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4H7C
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 1-{4-[(2-methyl-1-piperidinyl)sulfonyl]phenyl}-2-pyrrolidinone | | Descriptor: | 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Turnbull, A.P, Heinrich, D, Jamieson, S.M.F, Flanagan, J.U, Silva, S, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Denny, W.A. | | Deposit date: | 2012-09-20 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Synthesis and structure-activity relationships for 1-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-ones as novel non-carboxylate inhibitors of the aldo-keto reductase enzyme AKR1C3.
Eur.J.Med.Chem., 62C, 2013
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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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2BEN
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5C1D
 | | Human OGT in complex with UDP-5S-GlcNAc and substrate peptide (RB2L) | | Descriptor: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, PHOSPHATE ION, Retinoblastoma-like protein 2, ... | | Authors: | Schimpl, M, Rafie, K, van Aalten, D.M.F. | | Deposit date: | 2015-06-13 | | Release date: | 2015-08-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The active site of O-GlcNAc transferase imposes constraints on substrate sequence.
Nat.Struct.Mol.Biol., 22, 2015
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2BGW
 | | XPF from Aeropyrum pernix, complex with DNA | | Descriptor: | 5'-D(*GP*AP*TP*CP*AP*CP*AP*GP*AP*TP *GP*CP*TP*GP*A)-3', 5'-D(*TP*CP*AP*GP*CP*AP*TP*CP*TP*GP *TP*GP*AP*TP*C)-3', MAGNESIUM ION, ... | | Authors: | Newman, M, Murray-Rust, J, Lally, J, Rudolf, J, Fadden, A, Knowles, P.P, White, M.F, McDonald, N.Q. | | Deposit date: | 2005-01-06 | | Release date: | 2005-02-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of an XPF endonuclease with and without DNA suggests a model for substrate recognition.
EMBO J., 24, 2005
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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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