4CAN
 
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(2-(3-Fluorobenzylamino)ethyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{2-[(3-fluorobenzyl)amino]ethyl}quinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-10-08 | | Release date: | 2014-02-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
J.Med.Chem., 57, 2014
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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
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4NDO
 | | Crystal structure Molybdenum Storage Protein with fully Mo-loaded cavity | | Descriptor: | (mu3-oxo)-tris(mu2-oxo)-nonakisoxo-trimolybdenum (VI), ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Poppe, J, Warkentin, E, Demmer, U, Ermler, U. | | Deposit date: | 2013-10-27 | | Release date: | 2014-08-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural diversity of polyoxomolybdate clusters along the three-fold axis of the molybdenum storage protein.
J.Inorg.Biochem., 138, 2014
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3OPD
 | | Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of a benzamide derivative | | Descriptor: | 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide, Heat shock protein 83 | | Authors: | Pizarro, J.C, Wernimont, A.K, Hutchinson, A, Sullivan, H, Chamberlain, K, Weadge, J, Cossar, D, Li, Y, Kozieradzki, I, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P.G, Fairlamb, A.H, MacKenzie, C, Ferguson, M.A.J, Hui, R, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-08-31 | | Release date: | 2010-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 2013
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4FES
 | | Structure of OSH4 in complex with cholesterol analogs | | Descriptor: | (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-one, Protein KES1 | | Authors: | Koag, M.C, Monzingo, A.F, Cheun, Y, Lee, S. | | Deposit date: | 2012-05-30 | | Release date: | 2013-06-12 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis and structure of 16,22-diketocholesterol bound to oxysterol-binding protein Osh4.
Steroids, 78, 2013
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3CXH
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4FJR
 | | Mode of interaction of Merocyanine 540 with HEW Lysozyme | | Descriptor: | 3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid, CHLORIDE ION, Lysozyme C | | Authors: | Mitra, P, Banerjee, M, Basu, S, Biswas, S. | | Deposit date: | 2012-06-12 | | Release date: | 2013-07-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Mode of interaction of Merocyanine 540 dye with lysozyme
To be Published
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3PLQ
 | | Crystal structure of PKA type I regulatory subunit bound with Rp-8-Br-cAMPS | | Descriptor: | (2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-sulfide, ZINC ION, cAMP-dependent protein kinase type I-alpha regulatory subunit | | Authors: | Swaminathan, K. | | Deposit date: | 2010-11-15 | | Release date: | 2010-12-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Cyclic AMP analog blocks kinase activation by stabilizing inactive conformation: Conformational selection highlights a new concept in allosteric inhibitor design
To be Published
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3UFS
 | | Structure of rat nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-((5-(3-chloro-5-fluorophenyl)pentyl)oxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-11-01 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.971 Å) | | Cite: | Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
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4P3O
 | | Structural Basis for Full-Spectrum Inhibition of Threonyl-tRNA Synthetase by Borrelidin 2 | | Descriptor: | (1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]cyclopentanecarboxylic acid, GLYCEROL, Threonine--tRNA ligase, ... | | Authors: | Fang, P, Yu, X, Chen, K, Chen, X, Guo, M. | | Deposit date: | 2014-03-09 | | Release date: | 2015-03-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.505 Å) | | Cite: | Structural basis for full-spectrum inhibition of translational functions on a tRNA synthetase.
Nat Commun, 6, 2015
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4P3P
 | | Structural Basis for Full-Spectrum Inhibition of Threonyl-tRNA Synthetase by Borrelidin 3 | | Descriptor: | (1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]cyclopentanecarboxylic acid, GLYCEROL, Threonine--tRNA ligase, ... | | Authors: | Fang, P, Yu, X, Chen, K, Chen, X, Guo, M. | | Deposit date: | 2014-03-09 | | Release date: | 2015-03-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for full-spectrum inhibition of translational functions on a tRNA synthetase.
Nat Commun, 6, 2015
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3PYA
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3UVC
 | | MMP12 in a complex with the dimeric adduct: 5-(5-phenylhydantoin)-5-phenylhydantoin | | Descriptor: | (4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-tetrone, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Derbyshire, D.J, Danielson, H, Nystrum, S. | | Deposit date: | 2011-11-29 | | Release date: | 2013-01-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Characterization of fragments interacting with MMP-12
To be Published
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4G32
 | | Crystal Structure of a Phospholipid-Lipoxygenase Complex from Pseudomonas aeruginosa at 1.75A (P21212) | | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate, 15S-LIPOXYGENASE, FE (II) ION, ... | | Authors: | Carpena, X, Garreta, A, Val-Moraes, S.P, Garcia-Fernandez, Q, Fita, I. | | Deposit date: | 2012-07-13 | | Release date: | 2013-11-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure and interaction with phospholipids of a prokaryotic lipoxygenase from Pseudomonas aeruginosa.
Faseb J., 27, 2013
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4LXK
 | | Crystal Structure of Human Beta Secretase in Complex with compound 11d | | Descriptor: | (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2013-07-30 | | Release date: | 2013-08-28 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.
Bioorg.Med.Chem.Lett., 23, 2013
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3A2I
 | | Crystal structure of the human vitamin D receptor (H305F) ligand binding domain complexed with TEI-9647 | | Descriptor: | (1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one, Vitamin D3 receptor | | Authors: | Kakuda, S, Takimoto-Kamimura, M. | | Deposit date: | 2009-05-20 | | Release date: | 2010-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.27 Å) | | Cite: | Structural basis of the histidine-mediated vitamin D receptor agonistic and antagonistic mechanisms of (23S)-25-dehydro-1alpha-hydroxyvitamin D(3)-26,23-lactone
Acta Crystallogr.,Sect.D, 66, 2010
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4GBD
 | | Crystal Structure Of Adenosine Deaminase From Pseudomonas Aeruginosa Pao1 with bound Zn and methylthio-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, PHOSPHATE ION, Putative uncharacterized protein, ... | | Authors: | Ho, M, Guan, R, Almo, S.C, Schramm, V.L. | | Deposit date: | 2012-07-27 | | Release date: | 2013-06-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.975 Å) | | Cite: | Methylthioadenosine deaminase in an alternative quorum sensing pathway in Pseudomonas aeruginosa.
Biochemistry, 51, 2012
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3PPR
 | | Structures of the substrate-binding protein provide insights into the multiple compatible solutes binding specificities of Bacillus subtilis ABC transporter OpuC | | Descriptor: | (4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, Glycine betaine/carnitine/choline-binding protein | | Authors: | Du, Y, Shi, W.W, He, Y.X, Yang, Y.H, Zhou, C.Z, Chen, Y. | | Deposit date: | 2010-11-25 | | Release date: | 2011-05-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures of the substrate-binding protein provide insights into the multiple compatible solute binding specificities of the Bacillus subtilis ABC transporter OpuC
Biochem.J., 436, 2011
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3AG4
 | | Bovine Heart Cytochrome c Oxidase in the Cyanide Ion-bound Fully Reduced State at 100 K | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Muramoto, K, Ohta, K, Shinzawa-Itoh, K, Kanda, K, Taniguchi, M, Nabekura, H, Yamashita, E, Tsukihara, T, Yoshikawa, S. | | Deposit date: | 2010-03-19 | | Release date: | 2010-04-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Bovine cytochrome c oxidase structures enable O2 reduction with minimization of reactive oxygens and provide a proton-pumping gate
Proc.Natl.Acad.Sci.USA, 107, 2010
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4FW0
 | | Structure of rat nNOS heme domain in complex with N(delta)-methyl- N(omega)-hydroxy-L-arginine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2012-06-29 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Methylated N(omega)-Hydroxy-l-arginine Analogues as Mechanistic Probes for the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction
Biochemistry, 52, 2013
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4FVW
 | | Structure of rat nNOS heme domain in complex with N(omega)-methoxy-L-arginine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2012-06-29 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Methylated N(omega)-Hydroxy-l-arginine Analogues as Mechanistic Probes for the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction
Biochemistry, 52, 2013
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4LOI
 | | Crystal structure of hSTING(H232) in complex with c[G(2',5')pA(2',5')p] | | Descriptor: | 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one, PHOSPHATE ION, Stimulator of interferon genes protein | | Authors: | Gao, P, Patel, D.J. | | Deposit date: | 2013-07-12 | | Release date: | 2013-08-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure-Function Analysis of STING Activation by c[G(2',5')pA(3',5')p] and Targeting by Antiviral DMXAA.
Cell(Cambridge,Mass.), 154, 2013
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3QP5
 | | Crystal structure of CviR bound to antagonist chlorolactone (CL) | | Descriptor: | 4-(4-chlorophenoxy)-N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide, CviR transcriptional regulator | | Authors: | Chen, G, Swem, L, Swem, D, Stauff, D, O'Loughlin, C, Jeffrey, P, Bassler, B, Hughson, F. | | Deposit date: | 2011-02-11 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.249 Å) | | Cite: | A strategy for antagonizing quorum sensing.
Mol.Cell, 42, 2011
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3QBH
 | | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors | | Descriptor: | (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one, Beta-secretase 1 | | Authors: | Rondeau, J.M. | | Deposit date: | 2011-01-13 | | Release date: | 2011-03-23 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3CQE
 | | Wee1 kinase complex with inhibitor PD074291 | | Descriptor: | 8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Squire, C.J, Baker, E.N. | | Deposit date: | 2008-04-02 | | Release date: | 2009-02-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Determinants of Wee1 Inhibitor Selectivity
To be Published
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