4N9T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4n9t by Molmil](/molmil-images/mine/4n9t) | Crystal structure of Staphylococcal nuclease variant Delta+PHS V66A/I92S at cryogenic temperature | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | Authors: | Caro, J.A, Schlessman, J.L, Heroux, A, Garcia-Moreno E, B. | Deposit date: | 2013-10-21 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Cavities in proteins To be Published
|
|
4ONH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4onh by Molmil](/molmil-images/mine/4onh) | Crystal Structure of DN6 TCR | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | Authors: | Roy, S, Adams, E.J. | Deposit date: | 2014-01-28 | Release date: | 2014-10-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.008 Å) | Cite: | Molecular basis of mycobacterial lipid antigen presentation by CD1c and its recognition by alpha beta T cells. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
4ODU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4odu by Molmil](/molmil-images/mine/4odu) | |
4OGJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ogj by Molmil](/molmil-images/mine/4ogj) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor TG-101348 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide | Authors: | Filippakopoulos, P, Picaud, S, Jose, B, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-01-16 | Release date: | 2014-02-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Dual kinase-bromodomain inhibitors for rationally designed polypharmacology. Nat.Chem.Biol., 10, 2014
|
|
4OTX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4otx by Molmil](/molmil-images/mine/4otx) | Structure of the anti-Francisella tularensis O-antigen antibody N203 Fab fragment | Descriptor: | AZIDE ION, CHLORIDE ION, N203 heavy chain, ... | Authors: | Lu, Z, Rynkiewicz, M.J, Yang, C.-Y, Madico, G, Perkins, H.M, Roche, M.I, Seaton, B.A, Sharon, J. | Deposit date: | 2014-02-14 | Release date: | 2014-09-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Functional and Structural Characterization of Francisella tularensis O-Antigen Antibodies at the Low End of Antigen Reactivity. Monoclon Antib Immunodiagn Immunother, 33, 2014
|
|
4NE2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ne2 by Molmil](/molmil-images/mine/4ne2) | Pantothenamide-bound Pantothenate Kinase from Klebsiella pneumoniae | Descriptor: | (R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Hughes, S.J, Antoshchenko, T, Kim, K.P, Smil, D, Park, H.W. | Deposit date: | 2013-10-28 | Release date: | 2014-02-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural characterization of a new N-substituted pantothenamide bound to pantothenate kinases from Klebsiella pneumoniae and Staphylococcus aureus. Proteins, 82, 2014
|
|
4NNT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nnt by Molmil](/molmil-images/mine/4nnt) | |
4NNS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nns by Molmil](/molmil-images/mine/4nns) | |
4NP5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4np5 by Molmil](/molmil-images/mine/4np5) | Crystal structure of Staphylococcal nuclease variant Delta+PHS V66A/I92N at cryogenic temperature | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | Authors: | Caro, J.A, Nam, S, Schlessman, J.L, Heroux, A, Garcia-Moreno E, B. | Deposit date: | 2013-11-20 | Release date: | 2013-12-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Pressure effects in proteins To be Published
|
|
4NR5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nr5 by Molmil](/molmil-images/mine/4nr5) | Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, CREB-binding protein, ... | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hay, D, Fedorov, O, Martin, S, Pike, A.W, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-11-26 | Release date: | 2013-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand To be Published
|
|
4NIN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nin by Molmil](/molmil-images/mine/4nin) | |
4NR6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nr6 by Molmil](/molmil-images/mine/4nr6) | Crystal structure of the bromodomain of human CREBBP in complex with an oxazepin ligand | Descriptor: | 1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one, CREB-binding protein | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hay, D, Fedorov, O, Martin, S, Chaikuad, A, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-11-26 | Release date: | 2013-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Crystal structure of the bromodomain of human CREBBP in complex with an oxazepin ligand To be Published
|
|
4NR4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nr4 by Molmil](/molmil-images/mine/4nr4) | Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand | Descriptor: | 1,2-ETHANEDIOL, 1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole, CREB-binding protein, ... | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hay, D, Fedorov, O, Martin, S, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-11-26 | Release date: | 2013-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand TO BE PUBLISHED
|
|
4NDX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ndx by Molmil](/molmil-images/mine/4ndx) | Crystal structure of Staphylococcal nuclease variant Delta+PHS I92N at cryogenic temperature | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | Authors: | Caro, J.A, Schlessman, J.L, Heroux, A, Garcia-Moreno E, B. | Deposit date: | 2013-10-28 | Release date: | 2013-11-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.496 Å) | Cite: | Polar cavities in proteins To be Published
|
|
4NCF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ncf by Molmil](/molmil-images/mine/4ncf) | |
4NYW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nyw by Molmil](/molmil-images/mine/4nyw) | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand | Descriptor: | (3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide, 1,2-ETHANEDIOL, CREB-binding protein, ... | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Rooney, T.P.C, Fedorov, O, Martin, S, Monteiro, O.P, Conway, S.J, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-12-11 | Release date: | 2014-01-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand TO BE PUBLISHED
|
|
4HN4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hn4 by Molmil](/molmil-images/mine/4hn4) | Tryptophan synthase in complex with alpha aminoacrylate E(A-A) form and the F9 inhibitor in the alpha site | Descriptor: | 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, BICINE, ... | Authors: | Hilario, E, Niks, D, Dunn, M.F, Mueller, L.J, Fan, L. | Deposit date: | 2012-10-18 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Allostery and substrate channeling in the tryptophan synthase bienzyme complex: evidence for two subunit conformations and four quaternary states. Biochemistry, 52, 2013
|
|
4HU7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hu7 by Molmil](/molmil-images/mine/4hu7) | E. coli thioredoxin variant with Pro76 as single proline residue | Descriptor: | COPPER (II) ION, SODIUM ION, Thioredoxin-1 | Authors: | Glockshuber, R, Scharer, M.A, Capitani, G, Rubini, M. | Deposit date: | 2012-11-02 | Release date: | 2013-05-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | (4R)- and (4S)-Fluoroproline in the Conserved cis-Prolyl Peptide Bond of the Thioredoxin Fold: Tertiary Structure Context Dictates Ring Puckering. Chembiochem, 14, 2013
|
|
4HNO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hno by Molmil](/molmil-images/mine/4hno) | High resolution crystal structure of DNA Apurinic/apyrimidinic (AP) endonuclease IV Nfo from Thermatoga maritima | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, ... | Authors: | Shin, D.S, Hosfield, D.J, Arvai, A.S, Tsutakawa, S.E, Tainer, J.A. | Deposit date: | 2012-10-20 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.9194 Å) | Cite: | Conserved Structural Chemistry for Incision Activity in Structurally Non-homologous Apurinic/Apyrimidinic Endonuclease APE1 and Endonuclease IV DNA Repair Enzymes. J.Biol.Chem., 288, 2013
|
|
4HHY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hhy by Molmil](/molmil-images/mine/4hhy) | Crystal structure of PARP catalytic domain in complex with novel inhibitors | Descriptor: | (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one, DI(HYDROXYETHYL)ETHER, Poly [ADP-ribose] polymerase 1, ... | Authors: | Liu, Q.F, Chen, T.T, Xu, Y.C. | Deposit date: | 2012-10-10 | Release date: | 2013-03-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3637 Å) | Cite: | Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors. J.Med.Chem., 56, 2013
|
|
4HPX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hpx by Molmil](/molmil-images/mine/4hpx) | Crystal structure of Tryptophan Synthase at 1.65 A resolution in complex with alpha aminoacrylate E(A-A) and benzimidazole in the beta site and the F9 inhibitor in the alpha site | Descriptor: | 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, BENZIMIDAZOLE, ... | Authors: | Hilario, E, Niks, D, Dunn, M.F, Mueller, L.J, Fan, L. | Deposit date: | 2012-10-24 | Release date: | 2013-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Allostery and substrate channeling in the tryptophan synthase bienzyme complex: evidence for two subunit conformations and four quaternary states. Biochemistry, 52, 2013
|
|
4HS9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hs9 by Molmil](/molmil-images/mine/4hs9) | Methanol tolerant mutant of the Proteus mirabilis lipase | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Korman, T.P. | Deposit date: | 2012-10-29 | Release date: | 2013-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Dieselzymes: development of a stable and methanol tolerant lipase for biodiesel production by directed evolution. Biotechnol Biofuels, 6, 2013
|
|
4HTH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hth by Molmil](/molmil-images/mine/4hth) | Crystal structure of Staphylococcal nuclease variant Delta+VIAGLA at cryogenic temperature | Descriptor: | THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | Authors: | Wheeler, E.L, Schlessman, J.L, Heroux, A, Garcia-Moreno E, B, Robinson, A.C. | Deposit date: | 2012-11-01 | Release date: | 2012-11-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal structure of Staphylococcal nuclease variant Delta+VIAGLA at cryogenic temperature To be Published
|
|
4HXN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hxn by Molmil](/molmil-images/mine/4hxn) | Brd4 Bromodomain 1 complex with 4-(2-FLUOROPHENYL)-1,3-THIAZOL-2(3H)-ONE inhibitor | Descriptor: | 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one, Bromodomain-containing protein 4 | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | Deposit date: | 2012-11-12 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
|
|
4HXK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hxk by Molmil](/molmil-images/mine/4hxk) | Brd4 Bromodomain 1 complex with 6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL(1H-IMIDAZOL-1-YL)METHANONE inhibitor | Descriptor: | 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone, Bromodomain-containing protein 4 | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | Deposit date: | 2012-11-12 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
|
|