2ZMJ
 
 | | Crystal Structure of Rat Vitamin D Receptor Bound to Adamantyl Vitamin D Analogs: Structural Basis for Vitamin D Receptor Antagonism and/or Partial Agonism | | Descriptor: | (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | Authors: | Nakabayashi, M, Yamada, S, Tanaka, T, Igarashi, M, Yoshimoto, N, Ikura, T, Ito, N, Makishima, M, Tokiwa, H, DeLuca, H.F, Shimizu, M. | | Deposit date: | 2008-04-19 | | Release date: | 2008-09-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structures of rat vitamin d receptor bound to adamantyl vitamin d analogs: structural basis for vitamin d receptor antagonism and partial agonism
J.Med.Chem., 51, 2008
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2ZYP
 | | X-ray structure of hen egg-white lysozyme with poly(allyl amine) | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION, ... | | Authors: | Ito, L, Tomita, S, Yamaguchi, H, Shiraki, K. | | Deposit date: | 2009-01-27 | | Release date: | 2009-02-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | X-ray structure of hen egg-white lysozyme with poly(allyl amine)
to be published
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2ZXC
 | | Ceramidase complexed with C2 | | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, MAGNESIUM ION, ... | | Authors: | Okano, H, Inoue, T, Okino, N, Kakuta, Y, Matsumura, H, Ito, M. | | Deposit date: | 2008-12-22 | | Release date: | 2009-02-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mechanistic insights into the hydrolysis and synthesis of ceramide by neutral ceramidase.
J.Biol.Chem., 284, 2009
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3A2O
 | | Crystal Structure of HIV-1 Protease Complexed with KNI-1689 | | Descriptor: | (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop -2-en-1-yl)-1,3-thiazolidine-4-carboxamide, GLYCEROL, PROTEASE | | Authors: | Adachi, M, Tamada, T, Hidaka, K, Kimura, T, Kiso, Y, Kuroki, R. | | Deposit date: | 2009-05-26 | | Release date: | 2010-03-02 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (0.88 Å) | | Cite: | Small-sized human immunodeficiency virus type-1 protease inhibitors containing allophenylnorstatine to explore the S2' pocket.
J.Med.Chem., 52, 2009
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3ACX
 | | Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with BPH-673 | | Descriptor: | Dehydrosqualene synthase, N-(1-methylethyl)-3-[(3-prop-2-en-1-ylbiphenyl-4-yl)oxy]propan-1-amine | | Authors: | Liu, C.I, Jeng, W.Y, Wang, A.H.J, Oldfield, E. | | Deposit date: | 2010-01-13 | | Release date: | 2010-11-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Mechanism of action and inhibition of dehydrosqualene synthase
Proc.Natl.Acad.Sci.USA, 107, 2010
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3OPR
 | | ESBL R164H mutant of SHV-1 beta-lactamase complexed to SA2-13 | | Descriptor: | (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | | Authors: | Sampson, J.M, van den Akker, F. | | Deposit date: | 2010-09-01 | | Release date: | 2011-07-13 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Ligand-dependent disorder of the Omega loop observed in extended-spectrum SHV-type beta-lactamase.
Antimicrob.Agents Chemother., 55, 2011
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3BDM
 | | yeast 20S proteasome:glidobactin A-complex | | Descriptor: | (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-ox obutan-2-yl]dodeca-2,4-dienamide, Proteasome component C1, Proteasome component C11, ... | | Authors: | Groll, M, Dudler, R, Kaiser, M. | | Deposit date: | 2007-11-15 | | Release date: | 2008-04-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A plant pathogen virulence factor inhibits the eukaryotic proteasome by a novel mechanism
Nature, 452, 2008
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3OSA
 | | Estrogen Receptor | | Descriptor: | 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor | | Authors: | Bruning, J, Parent, A.A, Gil, G, Zhao, M, Nowak, J, Pace, M.C, Smith, C.L, Afonine, P.V, Adams, P.D, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2010-09-08 | | Release date: | 2010-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.296 Å) | | Cite: | Coupling of receptor conformation and ligand orientation determine graded activity.
Nat.Chem.Biol., 6, 2010
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3BQM
 | | LFA-1 I domain bound to inhibitors | | Descriptor: | 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline, Integrin alpha-L | | Authors: | Silvian, L.F. | | Deposit date: | 2007-12-20 | | Release date: | 2008-08-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design and synthesis of a series of meta aniline-based LFA-1 ICAM inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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3P2H
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2ZMH
 | | Crystal Structure of Rat Vitamin D Receptor Bound to Adamantyl Vitamin D Analogs: Structural Basis for Vitamin D Receptor Antagonism and/or Partial Agonism | | Descriptor: | (1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | Authors: | Nakabayashi, M, Yamada, S, Tanaka, T, Igarashi, M, Yoshimoto, N, Ikura, T, Ito, N, Makishima, M, Tokiwa, H, DeLuca, H.F, Shimizu, M. | | Deposit date: | 2008-04-18 | | Release date: | 2008-09-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of rat vitamin d receptor bound to adamantyl vitamin d analogs: structural basis for vitamin d receptor antagonism and partial agonism
J.Med.Chem., 51, 2008
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3NJ4
 | | Fluoro-neplanocin A in Human S-Adenosylhomocysteine Hydrolase | | Descriptor: | (4S,5S)-4-(6-amino-9H-purin-9-yl)-3-fluoro-5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one, Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Jeong, L.S, Lee, K.M, Hwang, K.Y, Choi, S, Heo, Y.S. | | Deposit date: | 2010-06-17 | | Release date: | 2011-05-04 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | X-ray crystal structure and binding mode analysis of human S-adenosylhomocysteine hydrolase complexed with novel mechanism-based inhibitors, haloneplanocin A analogues.
J.Med.Chem., 54, 2011
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3NJ9
 | | Crystal structure of carbonic anhydrase II in complex with a Nir inhibitor | | Descriptor: | 3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide, Carbonic anhydrase 2, MERCURY (II) ION, ... | | Authors: | Temperini, C, Cecchi, A. | | Deposit date: | 2010-06-17 | | Release date: | 2011-06-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of carbonic anhydrase II in complex with a Nir inhibitor
To be Published
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2ZK5
 | | Human peroxisome proliferator-activated receptor gamma ligand binding domain complexed with nitro-233 | | Descriptor: | 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Waku, T, Shiraki, T, Oyama, T, Fujimoto, Y, Morikawa, K. | | Deposit date: | 2008-03-12 | | Release date: | 2009-02-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural insight into PPARgamma activation through covalent modification with endogenous fatty acids
J.Mol.Biol., 385, 2009
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3P99
 | | Sterol 14alpha-demethylase (CYP51) from Trypanosoma brucei in complex with delta7-14alpha-methylene-cyclopropyl-dihydrolanosterol | | Descriptor: | (3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanost-7-en-3-ol, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha-demethylase | | Authors: | Lepesheva, G.I, Hargrove, T.Y, Waterman, M.R, Wawrzak, Z. | | Deposit date: | 2010-10-16 | | Release date: | 2011-11-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural complex of sterol 14alpha-demethylase (CYP51) with 14alpha-methylenecyclopropyl-delta7-24, 25-dihydrolanosterol
J.Lipid Res., 53, 2012
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3C0V
 | | Crystal structure of cytokinin-specific binding protein in complex with cytokinin and Ta6Br12 | | Descriptor: | (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Cytokinin-specific binding protein, ... | | Authors: | Pasternak, O, Bujacz, A, Biesiadka, J, Bujacz, G, Sikorski, M, Jaskolski, M. | | Deposit date: | 2008-01-21 | | Release date: | 2008-05-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | MAD phasing using the (Ta(6)Br(12))(2+) cluster: a retrospective study
Acta Crystallogr.,Sect.D, 64, 2008
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3PBT
 | | Crystal structure of PBP3 complexed with MC-1 | | Descriptor: | (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate, Penicillin-binding protein 3 | | Authors: | Han, S, Evdokimov, A. | | Deposit date: | 2010-10-20 | | Release date: | 2010-12-22 | | Last modified: | 2012-02-08 | | Method: | X-RAY DIFFRACTION (1.641 Å) | | Cite: | Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.
Proc.Natl.Acad.Sci.USA, 107, 2010
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3PCU
 | | Crystal structure of human retinoic X receptor alpha ligand-binding domain complexed with LX0278 and SRC1 peptide | | Descriptor: | 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Zhang, H, Zhang, Y, Shen, H, Chen, J, Li, C, Chen, L, Hu, L, Jiang, H, Shen, X. | | Deposit date: | 2010-10-22 | | Release date: | 2011-11-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | (+)-Rutamarin as a Dual Inducer of Both GLUT4 Translocation and Expression Efficiently Ameliorates Glucose Homeostasis in Insulin-Resistant Mice.
Plos One, 7, 2012
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3O9K
 | | Influenza NA in complex with compound 6 | | Descriptor: | 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid, Neuraminidase | | Authors: | Russell, R.J, Kerry, P.S. | | Deposit date: | 2010-08-04 | | Release date: | 2010-12-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4945 Å) | | Cite: | Novel sialic acid derivatives lock open the 150-loop of an influenza A virus group-1 sialidase.
Nat Commun, 1, 2010
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3ADX
 | | Human PPARgamma ligand-binding domain in complex with indomethacin and nitro-233 | | Descriptor: | 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid, INDOMETHACIN, Peroxisome proliferator-activated receptor gamma | | Authors: | Waku, T, Shiraki, T, Oyama, T, Morikawa, K. | | Deposit date: | 2010-01-29 | | Release date: | 2010-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The nuclear receptor PPARgamma individually responds to serotonin- and fatty acid-metabolites
Embo J., 29, 2010
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3O9J
 | | Influenza NA in complex with compound 5 | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 5-acetamido-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-D-glycero-D-galacto-non-2-enonic acid, CALCIUM ION, ... | | Authors: | Russell, R.J, Kerry, P.S. | | Deposit date: | 2010-08-04 | | Release date: | 2010-12-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.0002 Å) | | Cite: | Novel sialic acid derivatives lock open the 150-loop of an influenza A virus group-1 sialidase.
Nat Commun, 1, 2010
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3OPP
 | | ESBL R164S mutant of SHV-1 beta-lactamase complexed with SA2-13 | | Descriptor: | (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | | Authors: | Sampson, J.M, van den Akker, F. | | Deposit date: | 2010-09-01 | | Release date: | 2011-07-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Ligand-dependent disorder of the Omega loop observed in extended-spectrum SHV-type beta-lactamase.
Antimicrob.Agents Chemother., 55, 2011
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3OQU
 | | Crystal structure of native abscisic acid receptor PYL9 with ABA | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL9 | | Authors: | Zhang, X, Zhang, Q, Chen, Z. | | Deposit date: | 2010-09-04 | | Release date: | 2011-09-14 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Structural Insights into the Abscisic Acid Stereospecificity by the ABA Receptors PYR/PYL/RCAR
Plos One, 8, 2013
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3QO9
 | | Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with TSAO-T, a non-nucleoside RT inhibitor (NNRTI) | | Descriptor: | 1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1H,3H)-dione, Reverse transcriptase/ ribonuclease H, p51 RT | | Authors: | Das, K, Arnold, E. | | Deposit date: | 2011-02-09 | | Release date: | 2011-05-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of tert-Butyldimethylsilyl-spiroaminooxathioledioxide-thymine (TSAO-T) in Complex with HIV-1 Reverse Transcriptase (RT) Redefines the Elastic Limits of the Non-nucleoside Inhibitor-Binding Pocket.
J.Med.Chem., 54, 2011
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3QQK
 | | CDK2 in complex with inhibitor L4 | | Descriptor: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-02-15 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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