4L1A
 
 | | Crystallographic study of multi-drug resistant HIV-1 protease Lopinavir complex: mechanism of drug recognition and resistance | | Descriptor: | MDR769 HIV-1 protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE | | Authors: | Liu, Z, Yedidi, R.S, Wang, Y, Dewdney, T, Reiter, S, Brunzelle, J, Kovari, I, Kovari, L. | | Deposit date: | 2013-06-03 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic study of multi-drug resistant HIV-1 protease lopinavir complex: mechanism of drug recognition and resistance.
Biochem.Biophys.Res.Commun., 437, 2013
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3F0T
 | | Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with N-methyl-DHBT | | Descriptor: | N-Methyl-6-(1,3-dihydroxy-isobutyl)thymine, SULFATE ION, Thymidine kinase | | Authors: | Pernot, L, Perozzo, R, Westermaier, Y, Martic, M, Ametamey, S, Scapozza, L. | | Deposit date: | 2008-10-26 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis, crystal structure, and in vitro biological evaluation of C-6 pyrimidine derivatives: new lead structures for monitoring gene expression in vivo.
Nucleosides Nucleotides Nucleic Acids, 30, 2011
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3AO0
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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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1FB7
 | | CRYSTAL STRUCTURE OF AN IN VIVO HIV-1 PROTEASE MUTANT IN COMPLEX WITH SAQUINAVIR: INSIGHTS INTO THE MECHANISMS OF DRUG RESISTANCE | | 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, HIV-1 PROTEASE | | Authors: | Hong, L, Zhang, X.C, Hartsuck, J.A, Tang, J. | | Deposit date: | 2000-07-14 | | Release date: | 2000-12-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of an in vivo HIV-1 protease mutant in complex with saquinavir: insights into the mechanisms of drug resistance.
Protein Sci., 9, 2000
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7JX9
 | | The crystal structure of human ornithine aminotransferase with an intermediate bound during inactivation by (1S,3S)-3-amino-4-(hexafluoropropan-2-ylidenyl)-cyclopentane-1-carboxylic acid. | | Descriptor: | (1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid, N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine, Ornithine aminotransferase, ... | | Authors: | Butrin, A, Beaupre, B, Shen, S, Silverman, R.B, Moran, G, Liu, D. | | Deposit date: | 2020-08-26 | | Release date: | 2021-01-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structural and Kinetic Analyses Reveal the Dual Inhibition Modes of Ornithine Aminotransferase by (1 S ,3 S )-3-Amino-4-(hexafluoropropan-2-ylidenyl)-cyclopentane-1-carboxylic Acid (BCF 3 ).
Acs Chem.Biol., 16, 2021
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3H0O
 | | The importance of CH-Pi stacking interactions between carbohydrate and aromatic residues in truncated Fibrobacter succinogenes 1,3-1,4-beta-D-glucanase | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, Beta-glucanase, ... | | Authors: | Tsai, L.C, Hsiao, C.H. | | Deposit date: | 2009-04-09 | | Release date: | 2010-04-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The importance of CH-Pi stacking interactions between carbohydrate and aromatic residues in truncated Fibrobacter succinogenes 1,3-1,4-beta-D-glucanase
To be Published
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3MNA
 | | The crystal structure of human carbonic anhydrase Ii in complex with a 1,3,5-triazine-substituted benzenesulfonamide inhibitor | | Descriptor: | Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | | Deposit date: | 2010-04-21 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Sulfonamides incorporating 1,3,5-triazine moieties selectively and potently inhibit carbonic anhydrase transmembrane isoforms IX, XII and XIV over cytosolic isoforms I and II: Solution and X-ray crystallographic studies.
Bioorg.Med.Chem., 19, 2011
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1KI2
 | | CRYSTAL STRUCTURE OF THYMIDINE KINASE FROM HERPES SIMPLEX VIRUS TYPE I COMPLEXED WITH GANCICLOVIR | | Descriptor: | 9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE, SULFATE ION, THYMIDINE KINASE | | Authors: | Champness, J.N, Bennett, M.S, Wien, F, Brown, D.G, Visse, R, Sandhu, G, Davies, A, Rizkallah, P.J, Melitz, C, Summers, W.C, Sanderson, M.R. | | Deposit date: | 1998-05-15 | | Release date: | 1998-12-02 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Exploring the active site of herpes simplex virus type-1 thymidine kinase by X-ray crystallography of complexes with aciclovir and other ligands.
Proteins, 32, 1998
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1KI3
 | | CRYSTAL STRUCTURE OF THYMIDINE KINASE FROM HERPES SIMPLEX VIRUS TYPE I COMPLEXED WITH PENCICLOVIR | | Descriptor: | 9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE, SULFATE ION, THYMIDINE KINASE | | Authors: | Champness, J.N, Bennett, M.S, Wien, F, Visse, R, Jarvest, R.L, Summers, W.C, Sanderson, M.R. | | Deposit date: | 1998-05-15 | | Release date: | 1999-05-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Exploring the active site of herpes simplex virus type-1 thymidine kinase by X-ray crystallography of complexes with aciclovir and other ligands.
Proteins, 32, 1998
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1OKL
 | | CARBONIC ANHYDRASE II COMPLEX WITH THE 1OKL INHIBITOR 5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONAMIDE | | Descriptor: | 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | | Authors: | Nair, S.K, Elbaum, D, Christianson, D.W. | | Deposit date: | 1996-06-25 | | Release date: | 1997-01-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Unexpected binding mode of the sulfonamide fluorophore 5-dimethylamino-1-naphthalene sulfonamide to human carbonic anhydrase II. Implications for the development of a zinc biosensor.
J.Biol.Chem., 271, 1996
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3MMF
 | | Crystal structure of human carbonic anhydrase II in complex with a 1,3,5-triazine-substituted benzenesulfonamide inhibitor | | Descriptor: | 4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | | Deposit date: | 2010-04-19 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Sulfonamides incorporating 1,3,5-triazine moieties selectively and potently inhibit carbonic anhydrase transmembrane isoforms IX, XII and XIV over cytosolic isoforms I and II: Solution and X-ray crystallographic studies.
Bioorg.Med.Chem., 19, 2011
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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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4N0M
 | | Crystal structure of human C53A DJ-1 in complex with Cu | | Descriptor: | 1,2-ETHANEDIOL, COPPER (II) ION, Protein DJ-1 | | Authors: | Cendron, L, Girotto, S, Bisaglia, M, Tessari, I, Mammi, S, Zanotti, G, Bubacco, L. | | Deposit date: | 2013-10-02 | | Release date: | 2014-03-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | DJ-1 Is a Copper Chaperone Acting on SOD1 Activation.
J.Biol.Chem., 289, 2014
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3MWS
 | | Crystal Structure of Group N HIV-1 Protease | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, HIV-1 Protease | | Authors: | Sayer, J.M, Agniswamy, J, Weber, I.T, Louis, J.M. | | Deposit date: | 2010-05-06 | | Release date: | 2011-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Autocatalytic maturation, physical/chemical properties, and crystal structure of group N HIV-1 protease: relevance to drug resistance.
Protein Sci., 19, 2010
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3N3I
 | | Crystal Structure of G48V/C95F tethered HIV-1 Protease/Saquinavir complex | | 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, Protease | | Authors: | Prashar, V, Bihani, S.C, Das, A, Rao, D.R, Hosur, M.V. | | Deposit date: | 2010-05-20 | | Release date: | 2010-06-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Insights into the mechanism of drug resistance: X-ray structure analysis of G48V/C95F tethered HIV-1 protease dimer/saquinavir complex
Biochem.Biophys.Res.Commun., 396, 2010
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3UMW
 | | Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indazol-3-yl)methylene]-6-methoxy-7-(piperazin-1-ylmethyl)benzofuran-3(2H)-one | | Descriptor: | (2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2H)-one, GLYCEROL, Proto-oncogene serine/threonine-protein kinase pim-1, ... | | Authors: | Parker, L.J, Handa, N, Yokoyama, S. | | Deposit date: | 2011-11-14 | | Release date: | 2012-10-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Rational evolution of a novel type of potent and selective proviral integration site in Moloney murine leukemia virus kinase 1 (PIM1) inhibitor from a screening-hit compound.
J.Med.Chem., 55, 2012
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1WBK
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4J55
 | | Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, Protease | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2013-02-07 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Extreme Multidrug Resistant HIV-1 Protease with 20 Mutations Is Resistant to Novel Protease Inhibitors with P1'-Pyrrolidinone or P2-Tris-tetrahydrofuran.
J.Med.Chem., 56, 2013
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3O9B
 | | Crystal Structure of wild-type HIV-1 Protease in Complex with kd25 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate, ACETATE ION, GLYCEROL, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2010-08-04 | | Release date: | 2011-08-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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1VRT
 | | HIGH RESOLUTION STRUCTURES OF HIV-1 RT FROM FOUR RT-INHIBITOR COMPLEXES | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 REVERSE TRANSCRIPTASE, MAGNESIUM ION | | Authors: | Ren, J, Esnouf, R, Garman, E, Somers, D, Ross, C, Kirby, I, Keeling, J, Darby, G, Jones, Y, Stuart, D, Stammers, D. | | Deposit date: | 1995-04-19 | | Release date: | 1996-04-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | High resolution structures of HIV-1 RT from four RT-inhibitor complexes.
Nat.Struct.Biol., 2, 1995
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1T7J
 | | crystal structure of inhibitor amprenavir in complex with a multi-drug resistant variant of HIV-1 protease (L63P/V82T/I84V) | | Descriptor: | ACETATE ION, Pol Polyprotein, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | | Authors: | King, N.M, Prabu-Jeyabalan, M, Nalivaika, E.A, Wigerinck, P.B.T.P, De Bethune, M.-P, Schiffer, C.A. | | Deposit date: | 2004-05-10 | | Release date: | 2005-05-10 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and selection of TMC114, a next generation HIV-1 protease inhibitor
J.Med.Chem., 48, 2005
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3O9C
 | | Crystal Structure of wild-type HIV-1 Protease in complex with kd20 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Pol polyprotein | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2010-08-04 | | Release date: | 2011-08-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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1IKX
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1DIF
 | | HIV-1 PROTEASE IN COMPLEX WITH A DIFLUOROKETONE CONTAINING INHIBITOR A79285 | | Descriptor: | BETA-MERCAPTOETHANOL, HIV-1 PROTEASE, N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE | | Authors: | Silva, A.M, Cachau, R.E, Sham, H.L, Erickson, J.W. | | Deposit date: | 1995-10-09 | | Release date: | 1996-03-08 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inhibition and catalytic mechanism of HIV-1 aspartic protease.
J.Mol.Biol., 255, 1996
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