3W1M
 
 | | Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-bromoorotate | | Descriptor: | 5-bromo-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. | | Deposit date: | 2012-11-16 | | Release date: | 2013-11-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-bromoorotate
To be Published
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4IG3
 | | HIV-1 reverse transcriptase with bound fragment near Knuckles site | | Descriptor: | (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Bauman, J.D, Patel, D, Arnold, E. | | Deposit date: | 2012-12-15 | | Release date: | 2013-02-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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4IMW
 | | Structure of rat neuronal nitric oxide synthase in complex with 3,5-bis(2-(6-amino-4-methylpyridin-2-yl)ethyl)benzonitrile | | Descriptor: | 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-01-03 | | Release date: | 2013-04-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-guided design of selective inhibitors of neuronal nitric oxide synthase.
J.Med.Chem., 56, 2013
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3TZR
 | | Structure of a Riboswitch-like RNA-ligand complex from the Hepatitis C Virus Internal Ribosome Entry Site | | Descriptor: | (8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine, 5'-R(*CP*GP*AP*GP*GP*AP*AP*CP*UP*AP*CP*UP*GP*UP*CP*UP*UP*CP*CP*C)-3', 5'-R(*GP*GP*UP*CP*GP*UP*GP*CP*AP*GP*CP*CP*UP*CP*GP*G)-3', ... | | Authors: | Dibrov, S.M, Ding, K, Brunn, N, Parker, M.A, Bergdahl, B.M, Wyles, D.L, Hermann, T. | | Deposit date: | 2011-09-27 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.212 Å) | | Cite: | Structure of a Riboswitch in the Hepatitis C Virus Internal Ribosome Entry Site
To be Published
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4FPD
 | | Deprotonation of D96 in bacteriorhodopsin opens the proton uptake pathway | | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, CHLORIDE ION, ... | | Authors: | Wang, T, Sessions, A.O, Lunde, C.S, Rouani, S, Glaeser, R.M, Facciotti, M.T, Duan, Y. | | Deposit date: | 2012-06-22 | | Release date: | 2013-02-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Deprotonation of d96 in bacteriorhodopsin opens the proton uptake pathway.
Structure, 21, 2013
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3E67
 | | Murine inos dimer with inhibitor 4-MAP bound | | Descriptor: | 4-METHYLPYRIDIN-2-AMINE, 5,6,7,8-TETRAHYDROBIOPTERIN, 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: | 2008-08-14 | | 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
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3TIY
 | | CDK2 in complex with NSC 35676 | | Descriptor: | 1,2-ETHANEDIOL, 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one, Cyclin-dependent kinase 2 | | Authors: | Alam, R, Schonbrunn, E. | | Deposit date: | 2011-08-22 | | Release date: | 2012-08-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.
Chembiochem, 13, 2012
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3VHD
 | | Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor, CH5164840 | | Descriptor: | 4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaene-10,16-dione, Heat shock protein HSP 90-alpha | | Authors: | Fukami, T.A, Ono, N. | | Deposit date: | 2011-08-24 | | Release date: | 2012-07-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors
Bioorg.Med.Chem.Lett., 22, 2012
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4GWW
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4IHL
 | | Human 14-3-3 isoform zeta in complex with a diphoyphorylated C-RAF peptide and Cotylenin A | | Descriptor: | (1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,1 1-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-de cahydrodicyclopenta[a,d][8]annulene-1,5-diol, 14-3-3 protein zeta/delta, POTASSIUM ION, ... | | Authors: | Molzan, M, Ottmann, C. | | Deposit date: | 2012-12-19 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Stabilization of Physical RAF/14-3-3 Interaction by Cotylenin A as Treatment Strategy for RAS Mutant Cancers.
Acs Chem.Biol., 8, 2013
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3FXW
 | | High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3/inhibitor 2 complex | | Descriptor: | 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 3 | | Authors: | Cheng, R.K.Y, Barker, J, Palan, S, Felicetti, B, Whittaker, M, Hesterkamp, T. | | Deposit date: | 2009-01-21 | | Release date: | 2010-01-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3/inhibitor 2 complex
To be Published
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4HBY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
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4H9T
 | | Structure of Geobacillus kaustophilus lactonase, mutant E101N with bound N-butyryl-DL-homoserine lactone | | Descriptor: | FE (III) ION, MANGANESE (II) ION, N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide, ... | | Authors: | Xue, B, Chow, J.Y, Yew, W.S, Robinson, R.C. | | Deposit date: | 2012-09-24 | | Release date: | 2012-11-07 | | Last modified: | 2013-05-22 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Structural evidence of a productive active site architecture for an evolved quorum-quenching GKL lactonase.
Biochemistry, 52, 2013
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3G0W
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4HGS
 | | Crystal structure of ck1gs with compound 13 | | Descriptor: | 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform gamma-3 | | Authors: | Huang, X. | | Deposit date: | 2012-10-08 | | Release date: | 2012-11-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of ck1gs with compound 13
Acs Med.Chem.Lett
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4GTV
 | | Engineered RabGGTase in complex with BMS analogue 13 | | Descriptor: | 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate, CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, ... | | Authors: | Guo, Z, Stigter, E.A, Bon, R.S, Waldmann, H, Blankenfeldt, W, Goody, R.S. | | Deposit date: | 2012-08-29 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Development of Selective, Potent RabGGTase Inhibitors
J.Med.Chem., 55, 2012
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3VMT
 | | Crystal structure of Staphylococcus aureus membrane-bound transglycosylase in complex with a Lipid II analog | | Descriptor: | MAGNESIUM ION, Monofunctional glycosyltransferase, [(2R,3R,4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]oxy-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phosphate | | Authors: | Huang, C.Y, Shih, H.W, Lin, L.Y, Tien, Y.W, Cheng, T.J.R, Cheng, W.C, Wong, C.H, Ma, C. | | Deposit date: | 2011-12-15 | | Release date: | 2012-04-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.299 Å) | | Cite: | Crystal structure of Staphylococcus aureus transglycosylase in complex with a lipid II analog and elucidation of peptidoglycan synthesis mechanism
Proc.Natl.Acad.Sci.USA, 109, 2012
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4GUI
 | | 1.78 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) in Complex with Quinate | | Descriptor: | (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid, 3-dehydroquinate dehydratase, NICKEL (II) ION | | Authors: | Light, S.H, Minasov, G, Duban, M.-E, Shuvalova, L, Kwon, K, Lavie, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-08-29 | | Release date: | 2012-09-12 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystal structures of type I dehydroquinate dehydratase in complex with quinate and shikimate suggest a novel mechanism of schiff base formation.
Biochemistry, 53, 2014
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3VF3
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711 | | Descriptor: | (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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3VG1
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a soaking experiment | | Descriptor: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2012-01-10 | | Release date: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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3VHC
 | | Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor | | Descriptor: | 4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | Authors: | Fukami, T.A, Ono, N. | | Deposit date: | 2011-08-24 | | Release date: | 2012-07-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors
Bioorg.Med.Chem.Lett., 22, 2012
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3VID
 | | Crystal structure of human VEGFR2 kinase domain with Compound A. | | Descriptor: | 4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole, Vascular endothelial growth factor receptor 2 | | Authors: | Iwata, H, Oki, H, Okada, K, Takagi, T, Tawada, M, Miyazaki, Y, Imamura, S, Hori, A, Hixon, M.S, Kimura, H, Miki, H. | | Deposit date: | 2011-09-29 | | Release date: | 2012-08-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A Back-to-Front Fragment-Based Drug Design Search Strategy Targeting the DFG-Out Pocket of Protein Tyrosine Kinases.
ACS MED.CHEM.LETT., 3, 2012
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3FE6
 | | Crystal structure of a pheromone binding protein from Apis mellifera with a serendipitous ligand at pH 5.5 | | Descriptor: | (20S)-20-methyldotetracontane, CHLORIDE ION, GLYCEROL, ... | | Authors: | Pesenti, M.E, Spinelli, S, Bezirard, V, Briand, L, Pernollet, J.C, Tegoni, M, Cambillau, C. | | Deposit date: | 2008-11-27 | | Release date: | 2009-12-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Queen bee pheromone binding protein pH induced domain-swapping favors pheromone release
To be Published
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3FE9
 | | Crystal structure of a pheromone binding protein from Apis mellifera with a serendipitous ligand soaked at pH 7.0 | | Descriptor: | (20S)-20-methyldotetracontane, CHLORIDE ION, Pheromone-binding protein ASP1 | | Authors: | Pesenti, M.E, Spinelli, S, Bezirard, V, Briand, L, Pernollet, J.C, Tegoni, M, Cambillau, C. | | Deposit date: | 2008-11-28 | | Release date: | 2009-12-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Queen bee pheromone binding protein pH induced domain-swapping favors pheromone release
To be Published
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3EWD
 | | Crystal structure of adenosine deaminase mutant (delta Asp172) from Plasmodium vivax in complex with MT-coformycin | | Descriptor: | (8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol, Adenosine deaminase, ZINC ION | | Authors: | Schramm, V.L, Almo, S.C, Cassera, M.B, Ho, M.C. | | Deposit date: | 2008-10-14 | | Release date: | 2009-09-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and metabolic specificity of methylthiocoformycin for malarial adenosine deaminases.
Biochemistry, 48, 2009
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