4DJH
 
 | | Structure of the human kappa opioid receptor in complex with JDTic | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, CITRIC ACID, ... | | Authors: | Wu, H, Wacker, D, Katritch, V, Mileni, M, Han, G.W, Vardy, E, Liu, W, Thompson, A.A, Huang, X.P, Carroll, F.I, Mascarella, S.W, Westkaemper, R.B, Mosier, P.D, Roth, B.L, Cherezov, V, Stevens, R.C, GPCR Network (GPCR) | | Deposit date: | 2012-02-01 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | tructure of the human kappa-opioid receptor in complex with JDTic
Nature, 485, 2012
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8QFL
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8QFN
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4PD4
 | | Structural analysis of atovaquone-inhibited cytochrome bc1 complex reveals the molecular basis of antimalarial drug action | | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione, ... | | Authors: | Birth, D, Kao, W.-C, Hunte, C. | | Deposit date: | 2014-04-17 | | Release date: | 2014-06-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.04 Å) | | Cite: | Structural analysis of atovaquone-inhibited cytochrome bc1 complex reveals the molecular basis of antimalarial drug action.
Nat Commun, 5, 2014
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8QFM
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4EBL
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3DL9
 | | Crystal structure of CYP2R1 in complex with 1-alpha-hydroxy-vitamin D2 | | Descriptor: | (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol, Cycloheptakis-(1-4)-(alpha-D-glucopyranose), Cytochrome P450 2R1, ... | | Authors: | Strushkevich, N.V, Tempel, W, Gilep, A.A, Loppnau, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Wilkstrom, M, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-06-26 | | Release date: | 2008-08-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.721 Å) | | Cite: | Crystal structure of CYP2R1 in complex with 1-alpha-hydroxy-vitamin D2.
To be Published
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3DOX
 | | X-ray structure of HIV-1 protease in situ product complex | | Descriptor: | A PEPTIDE SUBSTRATE-PIV, A PEPTIDE SUBSTRATE-SQNY, HIV-1 PROTEASE | | Authors: | Hosur, M.V, Ferrer, J.-L, Das, A, Prashar, V, Bihani, S. | | Deposit date: | 2008-07-07 | | Release date: | 2008-09-09 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray structure of HIV-1 protease in situ product complex
Proteins, 74, 2009
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4P3N
 | | Structural Basis for Full-Spectrum Inhibition of Threonyl-tRNA Synthetase by Borrelidin 1 | | 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, Threonine--tRNA ligase, cytoplasmic, ... | | 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 (2.6 Å) | | Cite: | Structural basis for full-spectrum inhibition of translational functions on a tRNA synthetase.
Nat Commun, 6, 2015
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3OJ8
 | | Alpha-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Containing Additional Conformational Contraints in the Acyl Side Chain | | Descriptor: | (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl](5-pyridin-2-yl-1,3-oxazol-2-yl)methanol, CHLORIDE ION, Fatty-acid amide hydrolase 1 | | Authors: | Mileni, M, Stevens, R.C, Boger, D.L. | | Deposit date: | 2010-08-20 | | Release date: | 2011-07-06 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | alpha-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Containing Additional Conformational Contraints in the Acyl Side Chain
J.Med.Chem., 54, 2011
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5H4R
 | | the complex of Glycoside Hydrolase 5 Lichenase from Caldicellulosiruptor sp. F32 E188Q mutant and cellotetraose | | Descriptor: | Beta-1,3-1,4-glucanase, GLYCEROL, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Dong, S, Zhou, H, Liu, X, Wang, X, Feng, Y. | | Deposit date: | 2016-11-02 | | Release date: | 2017-09-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.70310438 Å) | | Cite: | Structural insights into the substrate specificity of a glycoside hydrolase family 5 lichenase from Caldicellulosiruptor sp. F32
Biochem. J., 474, 2017
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4EIQ
 | | Chromopyrrolic acid-soaked RebC-10x with bound 7-carboxy-K252c | | Descriptor: | (5S)-7-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5-carboxylic acid, Putative FAD-monooxygenase | | Authors: | Goldman, P.J, Ryan, K.S, Howard-Jones, A.R, Hamill, M.J, Elliott, S.J, Walsh, C.T, Drennan, C.L. | | Deposit date: | 2012-04-05 | | Release date: | 2012-08-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | An Unusual Role for a Mobile Flavin in StaC-like Indolocarbazole Biosynthetic Enzymes.
Chem.Biol., 19, 2012
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3RU3
 | | Crystal structure of tm0922, a fusion of a domain of unknown function and ADP/ATP-dependent NAD(P)H-hydrate dehydratase from Thermotoga maritima soaked with NADPH and ATP. | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, BETA-6-HYDROXY-1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE, MAGNESIUM ION, ... | | Authors: | Shumilin, I.A, Cymborowski, M, Lesley, S.A, Minor, W. | | Deposit date: | 2011-05-04 | | Release date: | 2011-06-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.605 Å) | | Cite: | Identification of unknown protein function using metabolite cocktail screening.
Structure, 20, 2012
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4R07
 | | Crystal structure of human TLR8 in complex with ORN06 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3'-O-[(R)-{[(2R,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]uridine 5'-(dihydrogen phosphate), ... | | Authors: | Tanji, H, Ohto, U, Shibata, T, Taoka, M, Yamauchi, Y, Isobe, T, Miyake, K, Shimizu, T. | | Deposit date: | 2014-07-30 | | Release date: | 2015-01-14 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Toll-like receptor 8 senses degradation products of single-stranded RNA
Nat.Struct.Mol.Biol., 22, 2015
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3DQS
 | | Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(4'-chlorobenzyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | | Authors: | Igarashi, J, Li, H, Poulos, T.L. | | Deposit date: | 2008-07-09 | | Release date: | 2009-03-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
J.Med.Chem., 52, 2009
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3OJG
 | | Structure of an inactive lactonase from Geobacillus kaustophilus with bound N-butyryl-DL-homoserine lactone | | Descriptor: | FE (III) ION, N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide, Phosphotriesterase, ... | | Authors: | Xue, B, Chow, J.Y, Tung, A, Robinson, R.C. | | Deposit date: | 2010-08-22 | | Release date: | 2010-10-27 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Directed evolution of a thermostable quorum-quenching lactonase from the amidohydrolase superfamily
J.Biol.Chem., 285, 2010
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3OLU
 | | X-ray crystal structure of 1-arachidonoyl glycerol bound to the cyclooxygenase channel of R513H murine COX-2 | | Descriptor: | (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Vecchio, A.J, Malkowski, M.G. | | Deposit date: | 2010-08-26 | | Release date: | 2011-04-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The structural basis of endocannabinoid oxygenation by cyclooxygenase-2.
J.Biol.Chem., 286, 2011
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3GGS
 | | Human purine nucleoside phosphorylase double mutant E201Q,N243D complexed with 2-fluoro-2'-deoxyadenosine | | Descriptor: | 5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL, Purine nucleoside phosphorylase, SULFATE ION | | Authors: | Sawaya, M.R, Afshar, S. | | Deposit date: | 2009-03-02 | | Release date: | 2009-04-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Structure of a mutant human purine nucleoside phosphorylase with the prodrug, 2-fluoro-2'-deoxyadenosine and the cytotoxic drug, 2-fluoroadenine.
Protein Sci., 18, 2009
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8AXJ
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4NRA
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with compound-6 E11322 | | Descriptor: | 1,2-ETHANEDIOL, 1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, Ferguson, F.M, Filippakopoulos, P, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-11-26 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain.
J.Med.Chem., 56, 2013
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4RG0
 | | Crystal structure of BTK kinase domain complexed with 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile | | Descriptor: | 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile, Tyrosine-protein kinase BTK | | Authors: | Kuglstatter, A, Wong, A. | | Deposit date: | 2014-09-29 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015
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3G3W
 | | Crystal structure of spin labeled T4 Lysozyme (T151R1) at 291 K | | Descriptor: | 2-HYDROXYETHYL DISULFIDE, AZIDE ION, CHLORIDE ION, ... | | Authors: | Fleissner, M.R, Cascio, D, Hubbell, W.L. | | Deposit date: | 2009-02-02 | | Release date: | 2009-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural origin of weakly ordered nitroxide motion in spin-labeled proteins.
Protein Sci., 18, 2009
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4NDR
 | | 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 (2 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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4LNX
 | | Crystal structure of TR-alpha bound to T4 in a second site | | Descriptor: | 3,5,3',5'-TETRAIODO-L-THYRONINE, 3,5,3'TRIIODOTHYRONINE, Thyroid hormone receptor alpha | | Authors: | Puhl, A.C, Aparicio, R, Polikarpov, I. | | Deposit date: | 2013-07-12 | | Release date: | 2014-03-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Identification of a new hormone-binding site on the surface of thyroid hormone receptor.
Mol.Endocrinol., 28, 2014
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3G32
 | | CTX-M-9 class A beta-lactamase complexed with compound 6 (3G3) | | Descriptor: | 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE, ... | | Authors: | Chen, Y, Shoichet, B.K. | | Deposit date: | 2009-02-01 | | Release date: | 2009-03-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
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