3Q77
 
 | | Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate, ... | | Authors: | Hansen, G, Niefind, K. | | Deposit date: | 2011-01-04 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.998 Å) | | Cite: | Unexpected active-site flexibility in the structure of human neutrophil elastase in complex with a new dihydropyrimidone inhibitor.
J.Mol.Biol., 409, 2011
|
|
7C7W
 | | Vitamin D3 receptor/lithochoric acid derivative complex | | Descriptor: | (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid, FORMIC ACID, Mediator of RNA polymerase II transcription subunit 1, ... | | Authors: | Masuno, H, Numoto, N, Kagechika, H, Ito, N. | | Deposit date: | 2020-05-26 | | Release date: | 2021-01-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Lithocholic Acid Derivatives as Potent Vitamin D Receptor Agonists.
J.Med.Chem., 64, 2021
|
|
6RFQ
 | | Cryo-EM structure of a respiratory complex I assembly intermediate with NDUFAF2 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Acyl carrier protein ACPM1 of NADH:Ubiquinone Oxidoreductase (Complex I), ... | | Authors: | Parey, K, Vonck, J. | | Deposit date: | 2019-04-16 | | Release date: | 2019-12-11 | | Last modified: | 2021-06-02 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | High-resolution cryo-EM structures of respiratory complex I: Mechanism, assembly, and disease.
Sci Adv, 5, 2019
|
|
4Z7M
 | | Novel Inhibitors of Bacterial Methionine Aminopeptidase with Broad-Spectrum Biochemical Activity | | Descriptor: | MANGANESE (II) ION, Methionine aminopeptidase, N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide | | Authors: | Rose, J.A, Lahiri, S.D, McKinney, D.C, Albert, R, Morningstar, M, Shapiro, A.B, Fisher, S.F, Fleming, P.R. | | Deposit date: | 2015-04-07 | | Release date: | 2016-04-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Novel Inhibitors of Bacterial Methionine Aminopeptidase with Broad-Spectrum Biochemical Activity
To be Published
|
|
3E6O
 | | Structure of murine INOS oxygenase domain with inhibitor AR-C124355 | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE, Nitric oxide synthase, ... | | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stueh, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | | Deposit date: | 2008-08-15 | | Release date: | 2008-10-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Nat.Chem.Biol., 4, 2008
|
|
4ZAC
 | | Structure of S. cerevisiae Fdc1 with the prenylated-flavin cofactor in the iminium form. | | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | | Authors: | White, M.D, Leys, D. | | Deposit date: | 2015-04-13 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | New cofactor supports alpha , beta-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition.
Nature, 522, 2015
|
|
4G2F
 | | Human EphA3 kinase domain in complex with compound 7 | | Descriptor: | 1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2012-07-12 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Discovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics.
ACS MED.CHEM.LETT., 3, 2012
|
|
4PNK
 | | G protein-coupled receptor kinase 2 in complex with GSK180736A | | Descriptor: | (4S)-4-(4-fluorophenyl)-N-(2H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Homan, K.T, Larimore, K.M, Elkins, J, Knapp, S, Tesmer, J.J.G. | | Deposit date: | 2014-05-23 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Identification and structure-function analysis of subfamily selective g protein-coupled receptor kinase inhibitors.
Acs Chem.Biol., 10, 2015
|
|
4PNZ
 | | Human dipeptidyl peptidase IV/CD26 in complex with the long-acting inhibitor Omarigliptin (MK-3102) | | Descriptor: | (2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G, Yan, Y. | | Deposit date: | 2014-02-22 | | Release date: | 2014-04-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Omarigliptin (MK-3102): A Novel Long-Acting DPP-4 Inhibitor for Once-Weekly Treatment of Type 2 Diabetes.
J.Med.Chem., 57, 2014
|
|
4PZT
 | | Crystal structure of p300 histone acetyltransferase domain in complex with an inhibitor, Acetonyl-Coenzyme A | | Descriptor: | DIMETHYL SULFOXIDE, Histone acetyltransferase p300, [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY-2,2-DIMETHYL-4-OXO-4-{[3-OXO-3-({2-[(2-OXOPROPYL)THIO]ETHYL}AMINO)PROPYL]AMINO}BUTYL DIHYDROGEN DIPHOSPHATE | | Authors: | Maksimoska, J, Marmorstein, R. | | Deposit date: | 2014-03-31 | | Release date: | 2014-06-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of the p300 Histone Acetyltransferase Bound to Acetyl-Coenzyme A and Its Analogues.
Biochemistry, 53, 2014
|
|
4Q5O
 | | Crystal structure of EctD from S. alaskensis with 2-oxoglutarate and 5-hydroxyectoine | | Descriptor: | (4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, 2-OXOGLUTARIC ACID, Ectoine hydroxylase, ... | | Authors: | Hoeppner, A, Widderich, N, Bremer, E, Smits, S.H. | | Deposit date: | 2014-04-17 | | Release date: | 2014-09-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Crystal structure of the ectoine hydroxylase, a snapshot of the active site.
J.Biol.Chem., 289, 2014
|
|
4Q1S
 | | Yeast 20S proteasome in Complex with Kendomycin | | Descriptor: | (5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo[18]annulen-3(5H)-one, Probable proteasome subunit alpha type-7, Proteasome subunit alpha type-1, ... | | Authors: | Beck, P, Heinemeyer, W, Spaeth, A, Elnakady, Y, Mueller, R, Groll, M. | | Deposit date: | 2014-04-04 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Interactions of the natural product kendomycin and the 20S proteasome.
J.Mol.Biol., 426, 2014
|
|
6E3D
 | | Atomic structure of Mycobacterium tuberculosis DppA | | Descriptor: | Periplasmic dipeptide-binding lipoprotein DPPA, tetra-peptide picked up from the expression host | | Authors: | Ko, Y, Mitra, A, Niederweis, M, Cingolani, G. | | Deposit date: | 2018-07-13 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.271 Å) | | Cite: | Heme and hemoglobin utilization by Mycobacterium tuberculosis.
Nat Commun, 10, 2019
|
|
3W1N
 | | Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-iodoorotate | | Descriptor: | 5-iodo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | | Deposit date: | 2012-11-19 | | Release date: | 2013-11-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-iodoorotate
To be Published
|
|
1B2K
 | | Structural effects of monovalent anions on polymorphic lysozyme crystals | | Descriptor: | IODIDE ION, PROTEIN (LYSOZYME) | | Authors: | Vaney, M.C, Broutin, I, Ries-Kautt, M, Ducruix, A. | | Deposit date: | 1998-11-26 | | Release date: | 1998-12-02 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural effects of monovalent anions on polymorphic lysozyme crystals.
Acta Crystallogr.,Sect.D, 57, 2001
|
|
4PY6
 | | Crystal Structure of bromodomain of PFA0510w from Plasmodium Falciparum | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain protein, ... | | Authors: | Fonseca, M, Tallant, C, Hutchinson, A, Savitsky, P, Krojer, T, Filippakopoulos, P, Loppnau, P, Brennan, P.E, von Delft, F, Dong, A, Josling, G.A, Duffy, M.F, Arrowsmith, C.H, Bountra, C, Hui, R, Knapp, S, Wernimont, A.K, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-03-26 | | Release date: | 2014-04-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of bromodomain of PFA0510w from Plasmodium Falciparum
To be Published
|
|
3W1L
 | | Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-chloroorotate | | Descriptor: | 5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | | Deposit date: | 2012-11-16 | | Release date: | 2013-11-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-chloroorotate
TO BE PUBLISHED
|
|
3W1X
 | | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-121 | | Descriptor: | 5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | | Deposit date: | 2012-11-22 | | Release date: | 2013-11-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-121.
To be Published
|
|
4PZ0
 | | The crystal structure of a solute binding protein from Bacillus anthracis str. Ames in complex with quorum-sensing signal autoinducer-2 (AI-2) | | Descriptor: | (2R,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Tan, K, Gu, M, Kwon, K, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-03-28 | | Release date: | 2014-04-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | The crystal structure of a solute binding protein from Bacillus anthracis str. Ames in complex with quorum-sensing signal autoinducer-2 (AI-2).
To be Published
|
|
4GMI
 | | BACE-1 in complex with HEA-type macrocyclic inhibitor, MV078571 | | Descriptor: | (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, ACETATE ION, Beta-secretase 1, ... | | Authors: | Lindberg, J.D, Derbyshire, D. | | Deposit date: | 2012-08-16 | | Release date: | 2013-09-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and synthesis of novel BACE-1 inhibitors
To be Published
|
|
7P8H
 | | chicken GRIFIN bound to blood group tetrasaccharide B (type 1) | | Descriptor: | Galectin, alpha-L-fucopyranose-(1-2)-[alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Ruiz, F.M, Romero, A. | | Deposit date: | 2021-07-22 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Structural Characterization of Rat Galectin-5, an N-Tailed Monomeric Proto-Type-like Galectin.
Biomolecules, 11, 2021
|
|
7ZDM
 | | Complex I from Ovis aries at pH5.5, Closed state | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | Authors: | Sazanov, L, Petrova, O. | | Deposit date: | 2022-03-29 | | Release date: | 2022-09-21 | | Last modified: | 2022-10-05 | | Method: | ELECTRON MICROSCOPY (3.44 Å) | | Cite: | A universal coupling mechanism of respiratory complex I.
Nature, 609, 2022
|
|
7C8L
 | | Hybrid designing of potent inhibitors of Striga strigolactone receptor ShHTL7 | | Descriptor: | 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOX Y}-ETHOXY)-ETHANOL, GLYCEROL, Hyposensitive to light 7, ... | | Authors: | Shahul Hameed, U.F, Arold, S.T. | | Deposit date: | 2020-06-02 | | Release date: | 2021-06-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Rational design of Striga hermonthica-specific seed germination inhibitors.
Plant Physiol., 188, 2022
|
|
3VAU
 | | Myoglobin nitrite structure: nitriheme modified | | Descriptor: | Myoglobin, NITRITE ION, SULFATE ION, ... | | Authors: | Yi, J, Richter-Addo, G.B. | | Deposit date: | 2011-12-29 | | Release date: | 2012-04-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Unveiling the three-dimensional structure of the green pigment of nitrite-cured meat
Chem.Commun.(Camb.), 48, 2012
|
|
7C92
 | | Structure of Serratia marcescens chitinase B complexed with compound 6k | | Descriptor: | 6-azanyl-11-methyl-2-oxidanylidene-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.0^3,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide, Chitinase | | Authors: | Jiang, X, Yuan, P.T. | | Deposit date: | 2020-06-04 | | Release date: | 2021-06-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Discovery of novel Chitinase Inhibitors with a scaffold of dipyridopyrimidine-3-carboxamide via Structure-based Rational Design
To Be Published
|
|
