1Q7O
 
 | | Determination of f-MLF-OH Peptide Structure with solid-state magic-angle spinning NMR Spectroscopy | | Descriptor: | chemotactic peptide | | Authors: | Rienstra, C.M, Tucker-Kellogg, L, Jaroniec, C.P, Hohwy, M, Reif, B, McMahon, M.T, Tidor, B, Lozano-Perez, T, Griffin, R.G. | | Deposit date: | 2003-08-19 | | Release date: | 2003-09-09 | | Last modified: | 2022-03-02 | | Method: | SOLID-STATE NMR | | Cite: | De novo determination of peptide structure with solid-state magic-angle spinning NMR Spectroscopy
Proc.Natl.Acad.Sci.USA, 99, 2002
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1RH4
 | | RH4 DESIGNED RIGHT-HANDED COILED COIL TETRAMER | | Descriptor: | ISOPROPYL ALCOHOL, RIGHT-HANDED COILED COIL TETRAMER | | Authors: | Harbury, P.B, Plecs, J.J, Tidor, B, Alber, T, Kim, P.S. | | Deposit date: | 1998-10-07 | | Release date: | 1998-12-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High-resolution protein design with backbone freedom.
Science, 282, 1998
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1X9Q
 | | 4m5.3 anti-fluorescein single chain antibody fragment (scFv) | | Descriptor: | 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID, 4m5.3 anti-fluorescein single chain antibody fragment, ACETATE ION | | Authors: | Midelfort, K.S, Hernandez, H.H, Lippow, S.M, Tidor, B, Drennan, C.L, Wittrup, K.D. | | Deposit date: | 2004-08-24 | | Release date: | 2005-03-22 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Substantial energetic improvement with minimal structural perturbation in a high affinity mutant antibody
J.Mol.Biol., 343, 2004
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1KD8
 | | X-RAY STRUCTURE OF THE COILED COIL GCN4 ACID BASE HETERODIMER ACID-d12Ia16V BASE-d12La16L | | Descriptor: | GCN4 ACID BASE HETERODIMER ACID-d12Ia16V, GCN4 ACID BASE HETERODIMER BASE-d12La16L | | Authors: | Keating, A.E, Malashkevich, V.N, Tidor, B, Kim, P.S. | | Deposit date: | 2001-11-12 | | Release date: | 2001-11-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Side-chain repacking calculations for predicting structures and stabilities of heterodimeric coiled coils.
Proc.Natl.Acad.Sci.USA, 98, 2001
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1KD9
 | | X-RAY STRUCTURE OF THE COILED COIL GCN4 ACID BASE HETERODIMER ACID-d12La16L BASE-d12La16L | | Descriptor: | GCN4 ACID BASE HETERODIMER ACID-d12La16L, GCN4 ACID BASE HETERODIMER BASE-d12La16L | | Authors: | Keating, A.E, Malashkevich, V.N, Tidor, B, Kim, P.S. | | Deposit date: | 2001-11-12 | | Release date: | 2001-11-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Side-chain repacking calculations for predicting structures and stabilities of heterodimeric coiled coils.
Proc.Natl.Acad.Sci.USA, 98, 2001
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1KDD
 | | X-ray structure of the coiled coil GCN4 ACID BASE HETERODIMER ACID-d12La16I BASE-d12La16L | | Descriptor: | GCN4 ACID BASE HETERODIMER ACID-d12La16I, GCN4 ACID BASE HETERODIMER BASE-d12La16L | | Authors: | Keating, A.E, Malashkevich, V.N, Tidor, B, Kim, P.S. | | Deposit date: | 2001-11-12 | | Release date: | 2001-11-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Side-chain repacking calculations for predicting structures and stabilities of heterodimeric coiled coils.
Proc.Natl.Acad.Sci.USA, 98, 2001
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3SA5
 | | Crystal structure of wild-type HIV-1 protease in complex with AF69 | | Descriptor: | ACETATE ION, N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide, PHOSPHATE ION, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2011-06-02 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
To be Published
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1TGG
 | | RH3 DESIGNED RIGHT-HANDED COILED COIL TRIMER | | Descriptor: | CHLORIDE ION, NICKEL (II) ION, right-handed coiled coil trimer | | Authors: | Plecs, J.J, Harbury, P.B, Kim, P.S, Alber, T. | | Deposit date: | 2004-05-28 | | Release date: | 2004-10-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural test of the parameterized-backbone method for protein design
J.Mol.Biol., 342, 2004
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3GI6
 | | Crystal structure of protease inhibitor, AD78 in complex with wild type HIV-1 protease | | Descriptor: | (5S)-N-[(1S,2R)-2-Hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3-[3-(trif luoromethyl)phenyl]-5-oxazolidinecarboxamide, PHOSPHATE ION, Protease | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2009-03-05 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance.
J.Virol., 84, 2010
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3GI5
 | | Crystal structure of protease inhibitor, KB62 in complex with wild type HIV-1 protease | | Descriptor: | (5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)pr opyl]-2-oxo-5-oxazolidinecarboxamide, PHOSPHATE ION, Protease | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2009-03-05 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance.
J.Virol., 84, 2010
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3GI4
 | | Crystal structure of protease inhibitor, KB60 in complex with wild type HIV-1 protease | | Descriptor: | 5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr ifluoromethyl)phenyl]-5-oxazolidinecarboxamide, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2009-03-05 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance.
J.Virol., 84, 2010
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4DJP
 | | Crystal Structure of wild-type HIV-1 Protease in Complex with MKP73 | | Descriptor: | PHOSPHATE ION, Pol polyprotein, methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2012-02-02 | | Release date: | 2012-08-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.
J.Med.Chem., 55, 2012
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4DJR
 | | Crystal Structure of wild-type HIV-1 Protease in Complex with MKP97 | | Descriptor: | PHOSPHATE ION, Pol polyprotein, [(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2012-02-02 | | Release date: | 2012-08-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.
J.Med.Chem., 55, 2012
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4DJO
 | | Crystal Structure of wild-type HIV-1 Protease in Complex with MKP56 | | Descriptor: | 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, GLYCEROL, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2012-02-02 | | Release date: | 2012-08-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.
J.Med.Chem., 55, 2012
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4DJQ
 | | Crystal Structure of wild-type HIV-1 Protease in Complex with MKP86 | | Descriptor: | 2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, PHOSPHATE ION, Pol polyprotein | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2012-02-02 | | Release date: | 2012-08-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.
J.Med.Chem., 55, 2012
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2NXD
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2NXL
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2NXM
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2PSU
 | | Crystal Structure of wild type HIV-1 protease in complex with CARB-AD37 | | Descriptor: | ACETATE ION, N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAMIDE, PHOSPHATE ION, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-05-07 | | Release date: | 2007-06-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Design of Mutation-resistant HIV Protease Inhibitors with the Substrate Envelope Hypothesis.
Chem.Biol.Drug Des., 69, 2007
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2PSV
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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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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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2QHY
 | | Crystal Structure of protease inhibitor, MIT-1-AC86 in complex with wild type HIV-1 protease | | Descriptor: | ACETATE ION, N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L-ALANINAMIDE, 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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2QI0
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