4JAM
 
 | | Crystal structure of broadly neutralizing anti-hiv-1 antibody ch103 | | Descriptor: | 1,2-ETHANEDIOL, ANTIGEN BINDING FRAGMENT OF HEAVY CHAIN of CH103, ANTIGEN BINDING FRAGMENT OF LIGHT CHAIN of CH103, ... | | Authors: | Zhou, T, Moquin, S, Zheng, A, Srivatsan, S, Kwong, P.D. | | Deposit date: | 2013-02-18 | | Release date: | 2013-04-03 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Co-evolution of a broadly neutralizing HIV-1 antibody and founder virus.
Nature, 496, 2013
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4BF6
 | | Three dimensional structure of human carbonic anhydrase II in complex with 5-(1-(3-Cyanophenyl)-1H-1,2,3-triazol-4-yl)thiophene-2- sulfonamide | | Descriptor: | 5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide, CARBONIC ANHYDRASE 2, GLYCEROL, ... | | Authors: | Tars, K, Leitans, J, Zalubovskis, R. | | Deposit date: | 2013-03-15 | | Release date: | 2014-01-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | 5-Substituted-(1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamides Strongly Inhibit Human Carbonic Anhydrases I, II, Ix and Xii: Solution and X-Ray Crystallographic Studies.
Bioorg.Med.Chem., 21, 2013
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4JIK
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2O1X
 | | 1-deoxy-D-xylulose 5-phosphate synthase (DXS) from Deinococcus radiodurans | | Descriptor: | 1-deoxy-D-xylulose-5-phosphate synthase, MAGNESIUM ION, THIAMINE DIPHOSPHATE | | Authors: | Xiang, S, Usunow, G, Lange, G, Busch, M, Tong, L. | | Deposit date: | 2006-11-29 | | Release date: | 2006-12-26 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal Structure of 1-Deoxy-D-xylulose 5-Phosphate Synthase, a Crucial Enzyme for Isoprenoids Biosynthesis.
J.Biol.Chem., 282, 2007
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4K18
 | | Structure of PIM-1 kinase bound to 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide | | Descriptor: | 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | | Authors: | Murray, J.M, Wallweber, H, Steffek, M. | | Deposit date: | 2013-04-04 | | Release date: | 2013-05-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.051 Å) | | Cite: | Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design.
Bioorg.Med.Chem.Lett., 23, 2013
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4J5J
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2QI1
 | | Crystal structure of protease inhibitor, MIT-1-KK81 in complex with wild type HIV-1 protease | | Descriptor: | N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3,4-DIHYDROXYBENZAMIDE, PHOSPHATE ION, Protease | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2C3I
 | | CRYSTAL STRUCTURE OF HUMAN PIM1 IN COMPLEX WITH IMIDAZOPYRIDAZIN I | | Descriptor: | 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE, PIMTIDE, PROTO-ONCOGENE SERINE THREONINE PROTEIN KINASE PIM1 | | Authors: | Philippakopoulos, P, Knapp, S, Debreczeni, J, Bullock, A, von Delft, F, Sundstrom, M, Arrowsmith, C, Edwards, A, Guo, K, Weigelt, J. | | Deposit date: | 2005-10-07 | | Release date: | 2005-11-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Analysis Identifies Imidazo[1,2- B]Pyridazines as Pim Kinase Inhibitors with in Vitro Antileukemic Activity.
Cancer Res., 67, 2007
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1TJH
 | | Crystal Structure of the broadly neutralizing anti-HIV-1 antibody 2F5 in complex with a gp41 11mer epitope | | Descriptor: | 1,2-ETHANEDIOL, Envelope glycoprotein GP41, ISOPROPYL ALCOHOL, ... | | Authors: | Ofek, G, Tang, M, Sambor, A, Katinger, H, Mascola, J.R, Wyatt, R, Kwong, P.D. | | Deposit date: | 2004-06-04 | | Release date: | 2004-10-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure and mechanistic analysis of the anti-human immunodeficiency virus type 1 antibody 2F5 in complex with its gp41 epitope
J.Virol., 78, 2004
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3ZC5
 | | X-ray Structure of c-Met kinase in complex with inhibitor (S)-6-(1-(6- (1-methyl-1H-pyrazol-4-yl)-(1,2,4)triazolo(4,3-b)pyridazin-3-yl)ethyl) quinoline. | | Descriptor: | 6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline, HEPATOCYTE GROWTH FACTOR RECEPTOR | | Authors: | McTigue, M, Grodsky, N, Ryan, K. | | Deposit date: | 2012-11-15 | | Release date: | 2013-11-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Lessons from (S)-6-(1-(6-(1-Methyl-1H-Pyrazol-4-Yl)-[1,2, 4]Triazolo[4,3-B]Pyridazin-3-Yl)Ethyl)Quinoline (Pf-04254644), an Inhibitor of Receptor Tyrosine Kinase C-met with High Protein Kinase Selectivity But Broad Phosphodiesterase Family Inhibition Leading to Myocardial Degeneration in Rats.
J.Med.Chem., 56, 2013
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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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1QBT
 | | HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY | | Descriptor: | HIV-1 PROTEASE, [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-YLBENZAMIDE] | | Authors: | Ala, P, Chang, C.-H. | | Deposit date: | 1997-04-25 | | Release date: | 1997-10-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV.
J.Med.Chem., 40, 1997
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1OIR
 | | Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation | | Descriptor: | 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Beattie, J.F, Breault, G.A, Byth, K.F, Culshaw, J.D, Ellston, R.P.A, Green, S, Minshull, C.A, Norman, R.A, Pauptit, R.A, Thomas, A.P, Jewsbury, P.J. | | Deposit date: | 2003-06-24 | | Release date: | 2003-09-04 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Imidazo[1,2-A]Pyridines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors Identified Through Structure-Based Hybridisation
Bioorg.Med.Chem.Lett., 13, 2003
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2QHZ
 | | Crystal structure of protease inhibitor, MIT-1-AC87 in complex with wild type HIV-1 protease | | Descriptor: | (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TRIFLUORO-3-METHYLBUT-2-ENAMIDE, PHOSPHATE ION, Protease | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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1K6T
 | | LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV-1 PROTEASE | | Descriptor: | ACETATE ION, N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PEN TANAMIDE, POL polyprotein | | Authors: | Schiffer, C.A. | | Deposit date: | 2001-10-17 | | Release date: | 2002-02-06 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Lack of synergy for inhibitors targeting a multi-drug-resistant HIV-1 protease.
Protein Sci., 11, 2002
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6LW2
 | | The N-arylsulfonyl-indole-2-carboxamide-based inhibitors against fructose-1,6-bisphosphatase | | Descriptor: | 7-chloranyl-4-[(3-methoxyphenyl)amino]-N-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide, Fructose-1,6-bisphosphatase 1 | | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | | Deposit date: | 2020-02-07 | | Release date: | 2020-05-13 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of N -Arylsulfonyl-Indole-2-Carboxamide Derivatives as Potent, Selective, and Orally Bioavailable Fructose-1,6-Bisphosphatase Inhibitors-Design, Synthesis, In Vivo Glucose Lowering Effects, and X-ray Crystal Complex Analysis.
J.Med.Chem., 63, 2020
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4K1B
 | | Structure of PIM-1 kinase bound to N-(5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-((((3R,4R)-3-fluoropiperidin-4-yl)methyl)amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Descriptor: | N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | | Authors: | Murray, J.M, Wallweber, H, Steffek, M. | | Deposit date: | 2013-04-04 | | Release date: | 2013-05-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.082 Å) | | Cite: | Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design.
Bioorg.Med.Chem.Lett., 23, 2013
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4KBA
 | | CK1d in complex with 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine inhibitor | | Descriptor: | 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine, Casein kinase I isoform delta, SULFATE ION | | Authors: | Liu, S. | | Deposit date: | 2013-04-23 | | Release date: | 2013-09-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Ligand-protein interactions of selective casein kinase 1 delta inhibitors.
J.Med.Chem., 56, 2013
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1K6P
 | | LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV-1 PROTEASE | | Descriptor: | ACETATE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, POL polyprotein | | Authors: | Schiffer, C.A. | | Deposit date: | 2001-10-16 | | Release date: | 2002-02-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Lack of synergy for inhibitors targeting a multi-drug-resistant HIV-1 protease.
Protein Sci., 11, 2002
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2QI7
 | | Crystal structure of protease inhibitor, MIT-2-AD86 in complex with wild type HIV-1 protease | | Descriptor: | ACETATE ION, N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(4-METHOXYPHENYL)SULFONYL][(2S)-2-METHYLBUTYL]AMINO}PROPYL]-4-OXOHEXANAMIDE, PHOSPHATE ION, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2QI6
 | | Crystal structure of protease inhibitor, MIT-2-KB98 in complex with wild type HIV-1 protease | | Descriptor: | N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-3-HYDROXYBENZAMIDE, PHOSPHATE ION, Protease | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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1ON8
 | | Crystal structure of mouse alpha-1,4-N-acetylhexosaminyltransferase (EXTL2) with UDP and GlcUAb(1-3)Galb(1-O)-naphthalenelmethanol an acceptor substrate analog | | Descriptor: | 1,2-ETHANEDIOL, Alpha-1,4-N-acetylhexosaminyltransferase EXTL2, MANGANESE (II) ION, ... | | Authors: | Pedersen, L.C, Dong, J, Taniguchi, F, Kitagawa, H, Krahn, J.M, Pedersen, L.G, Sugahara, K, Negishi, M. | | Deposit date: | 2003-02-27 | | Release date: | 2003-04-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of an alpha-1,4-N-acetylhexosaminyltransferase (EXTL2), a member of the exostosin gene family involved in heparan sulfate biosynthesis
J.Biol.Chem., 278, 2003
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4OF6
 | | Crystal Structure of SYG-1 D1, Crystal form 1 | | Descriptor: | 1,2-ETHANEDIOL, Protein SYG-1, isoform b, ... | | Authors: | Ozkan, E, Garcia, K.C. | | Deposit date: | 2014-01-14 | | Release date: | 2014-02-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.696 Å) | | Cite: | Extracellular Architecture of the SYG-1/SYG-2 Adhesion Complex Instructs Synaptogenesis.
Cell(Cambridge,Mass.), 156, 2014
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1K6V
 | | LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV-1 PROTEASE | | Descriptor: | ACETATE ION, N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY-2-(1-PHE NYLETHYL)-PENTANAMIDE, POL polyprotein | | Authors: | Schiffer, C.A. | | Deposit date: | 2001-10-17 | | Release date: | 2002-02-06 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Lack of synergy for inhibitors targeting a multi-drug-resistant HIV-1 protease.
Protein Sci., 11, 2002
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3S56
 | | HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug saquinavir | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, ACETATE ION, Protease | | Authors: | Tie, Y.-F, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2011-05-20 | | Release date: | 2012-03-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Critical differences in HIV-1 and HIV-2 protease specificity for clinical inhibitors.
Protein Sci., 21, 2012
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