8DHD
 
 | | Neutron crystal structure of maltotetraose bound tmMBP | | Descriptor: | alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, maltose-binding protein MalE2 | | Authors: | Cuneo, M.J, Shukla, S, Myles, D.A. | | Deposit date: | 2022-06-27 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-25 | | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | | Cite: | Mapping periplasmic binding protein oligosaccharide recognition with neutron crystallography.
Sci Rep, 12, 2022
|
|
9F1A
 | | Crystal structure of human soluble epoxide hydrolase C-terminal domain in complex with a benzohomoadamantane-based urea inhibitor | | Descriptor: | 1-(2,3-dimethoxy-9-methyl-5,6,8,9,10,11-hexahydro-7H-5,9:7,11-dimethanobenzo[9]annulen-7-yl)-3-(1-(tetrahydro-2H-pyran-4-carbonyl)piperidin-4-yl)urea, Bifunctional epoxide hydrolase 2 | | Authors: | Qiu, Q, Prischi, F, Jora, B, Vazquez, S, Conte, M.R. | | Deposit date: | 2024-04-18 | | Release date: | 2025-04-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of human soluble epoxide hydrolase C-terminal domain in complex with UB-BJ-05 (20)
To Be Published
|
|
6CIF
 | | Structure of the human endothelial nitric oxide synthase heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, CHLORIDE ION, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2018-02-23 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides.
Biochemistry, 57, 2018
|
|
6CJP
 | | Candida albicans Hsp90 nucleotide binding domain in complex with radicicol | | Descriptor: | (1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one, Heat shock protein 90 homolog | | Authors: | Nation, C, Pizarro, J.C. | | Deposit date: | 2018-02-26 | | Release date: | 2019-01-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for species-selective targeting of Hsp90 in a pathogenic fungus.
Nat Commun, 10, 2019
|
|
9F0I
 | | Human Cyclophilin D in complex with fragment | | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide | | Authors: | Silva, D.O, Graedler, U, Bandeiras, T.M. | | Deposit date: | 2024-04-16 | | Release date: | 2025-04-30 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Human Cyclophilin D in complex with fragment
To Be Published
|
|
2ZT5
 | |
5Q0T
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | 2-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
|
|
3TYE
 | | Dihydropteroate Synthase in complex with DHP-STZ | | Descriptor: | 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one, 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide, 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide, ... | | Authors: | Yun, M.-K, White, S.W. | | Deposit date: | 2011-09-24 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Catalysis and sulfa drug resistance in dihydropteroate synthase.
Science, 335, 2012
|
|
5UNY
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with (RS)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | | Descriptor: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile, 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-01-31 | | Release date: | 2017-05-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
J. Med. Chem., 60, 2017
|
|
9FCP
 | | OPR3 loop swap variant L6(AchrOYE4) in complex with NADH4 | | Descriptor: | 1,4,5,6-Tetrahydronicotinamide adenine dinucleotide, 12-oxophytodienoate reductase 3,Old yellow enzyme OYE4, FLAVIN MONONUCLEOTIDE | | Authors: | Bijelic, A, Kerschbaumer, B, Macheroux, P. | | Deposit date: | 2024-05-15 | | Release date: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insights into the complexity of coenzyme specificity in ene-reductases
To Be Published
|
|
9FCN
 | | OPR3 loop swap variant L6(AchrOYE4) in complex with NADPH4 | | Descriptor: | 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE, 12-oxophytodienoate reductase 3,Old yellow enzyme OYE4, FLAVIN MONONUCLEOTIDE | | Authors: | Bijelic, A, Kerschbaumer, B, Macheroux, P. | | Deposit date: | 2024-05-15 | | Release date: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Insights into the complexity of coenzyme specificity in ene-reductases
To Be Published
|
|
6D2X
 | | Crystal structure of the GH26 domain from PbGH26-GH5A endo-beta-mannanase/endo-beta-glucanase from Prevotella bryantii | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Aryl-phospho-beta-D-glucosidase BglC, GH1 family, ... | | Authors: | Stogios, P.J, Skarina, T, McGregor, N, Di Leo, R, Brumer, H, Savchenko, A. | | Deposit date: | 2018-04-14 | | Release date: | 2019-10-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Crystal structure of the GH26 domain from PbGH26-GH5A endo-beta-mannanase/endo-beta-glucanase from Prevotella bryantii
To Be Published
|
|
3KYR
 | | Bace-1 in complex with a norstatine type inhibitor | | Descriptor: | 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid, Beta-secretase 1 | | Authors: | Lindberg, J.D, Borkakoti, N, Derbyshire, D, Nystrom, S. | | Deposit date: | 2009-12-07 | | Release date: | 2010-12-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Investigation of a-phenylnorstatine and a-benzylnorstatine as transition state isostere motifs in the search for new BACE-1 inhibiotrs
To be Published
|
|
4M7T
 | | Crystal structure of BtrN in complex with AdoMet and 2-DOIA | | Descriptor: | (1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol, BtrN, GLYCEROL, ... | | Authors: | Drennan, C.L, Goldman, P.J. | | Deposit date: | 2013-08-12 | | Release date: | 2013-10-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | X-ray analysis of butirosin biosynthetic enzyme BtrN redefines structural motifs for AdoMet radical chemistry.
Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
7L9G
 | | Crystal structure of the second bromodomain (BD2) of human BRD2 bound to BI2536 | | 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-containing protein 2, ... | | Authors: | Karim, M.R, Bikowitz, M.J, Schonbrunn, E. | | Deposit date: | 2021-01-04 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
|
|
7Z0N
 | | Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators | | Descriptor: | CALCIUM ION, GLYCEROL, IODIDE ION, ... | | Authors: | Salgado-Polo, F, Clark, J.M, Macdonald, S.J.F, Barrett, T.N, Perrakis, A, Jamieson, A. | | Deposit date: | 2022-02-23 | | Release date: | 2022-05-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators.
J.Med.Chem., 65, 2022
|
|
4MB9
 | | Structure of Streptococcus pneumonia ParE in complex with AZ13102335 | | Descriptor: | 1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea, DNA topoisomerase IV, B subunit, ... | | Authors: | Ogg, D, Tucker, J. | | Deposit date: | 2013-08-19 | | Release date: | 2013-10-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Thiazolopyridine Ureas as Novel Antitubercular Agents Acting through Inhibition of DNA Gyrase B.
J.Med.Chem., 56, 2013
|
|
5UIN
 | | X-ray structure of the W305A variant of the FdtF N-formyltransferase from salmonella enteric O60 | | Descriptor: | CHLORIDE ION, Formyltransferase, N-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid, ... | | Authors: | Woodford, C.R, Thoden, J.B, Holden, H.M. | | Deposit date: | 2017-01-14 | | Release date: | 2017-03-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Molecular architecture of an N-formyltransferase from Salmonella enterica O60.
J. Struct. Biol., 200, 2017
|
|
4MCV
 | | Star 12 bound to analog-sensitive Src kinase | | Descriptor: | (7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Lopez, M.S, Shokat, K.M. | | Deposit date: | 2013-08-21 | | Release date: | 2013-11-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Staurosporine-derived inhibitors broaden the scope of analog-sensitive kinase technology.
J.Am.Chem.Soc., 135, 2013
|
|
6CW0
 | | Crystal structure of Cryptosporidium parvum bromodomain cgd2_2690 | | Descriptor: | 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, Cgd2_2690 protein, GLYCEROL, ... | | Authors: | Dong, A, Lin, L, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-29 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Crystal structure of Cryptosporidium parvum bromodomain cgd2_2690
to be published
|
|
7Z2I
 | | TRYPSIN (BOVINE) COMPLEXED WITH compound 4 | | Descriptor: | 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schiering, N, Dalvit, C, Vulpetti, A. | | Deposit date: | 2022-02-27 | | Release date: | 2022-05-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Efficient Screening of Target-Specific Selected Compounds in Mixtures by 19 F NMR Binding Assay with Predicted 19 F NMR Chemical Shifts.
Chemmedchem, 17, 2022
|
|
7L72
 | | Crystal structure of the second bromodomain (BD2) of human BRD3 bound to Ro3280 | | Descriptor: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 3 | | Authors: | Karim, M.R, Bikowitz, M, Schonbrunn, E. | | Deposit date: | 2020-12-25 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
|
|
5UIL
 | | X-ray structure of the FdtF N-formyltransferase from Salmonella enterica O60 in complex with TDP-Fuc3N and tetrahydrofolate | | Descriptor: | (3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate, Formyltransferase, N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, ... | | Authors: | Woodford, C.R, Thoden, J.B, Holden, H.M. | | Deposit date: | 2017-01-14 | | Release date: | 2017-03-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Molecular architecture of an N-formyltransferase from Salmonella enterica O60.
J. Struct. Biol., 200, 2017
|
|
6M7H
 | | Structure of calmodulin with KN93 | | Descriptor: | CALCIUM ION, Calmodulin-1, N-[2-[[[3-(4'-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4'-methoxybenzenesulfonamide | | Authors: | Damo, S.M, Pattanayek, R, Johnson, C.N. | | Deposit date: | 2018-08-20 | | Release date: | 2019-08-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The CaMKII inhibitor KN93-calmodulin interaction and implications for calmodulin tuning of NaV1.5 and RyR2 function.
Cell Calcium, 82, 2019
|
|
5Q0R
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
|
|
