1GNM
 
 | | HIV-1 PROTEASE MUTANT WITH VAL 82 REPLACED BY ASP (V82D) COMPLEXED WITH U89360E (INHIBITOR) | | Descriptor: | HIV-1 PROTEASE, N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE | | Authors: | Hong, L, Treharne, A, Hartsuck, J.A, Foundling, S, Tang, J. | | Deposit date: | 1996-05-04 | | Release date: | 1996-11-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of complexes of a peptidic inhibitor with wild-type and two mutant HIV-1 proteases.
Biochemistry, 35, 1996
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1GNO
 | | HIV-1 PROTEASE (WILD TYPE) COMPLEXED WITH U89360E (INHIBITOR) | | Descriptor: | HIV-1 PROTEASE, N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE | | Authors: | Hong, L, Treharne, A, Hartsuck, J.A, Foundling, S, Tang, J. | | Deposit date: | 1996-05-04 | | Release date: | 1996-11-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of complexes of a peptidic inhibitor with wild-type and two mutant HIV-1 proteases.
Biochemistry, 35, 1996
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1GNN
 | | HIV-1 PROTEASE MUTANT WITH VAL 82 REPLACED BY ASN (V82N) COMPLEXED WITH U89360E (INHIBITOR) | | Descriptor: | HIV-1 PROTEASE, N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE | | Authors: | Hong, L, Treharne, A, Hartsuck, J.A, Foundling, S, Tang, J. | | Deposit date: | 1996-05-04 | | Release date: | 1996-11-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of complexes of a peptidic inhibitor with wild-type and two mutant HIV-1 proteases.
Biochemistry, 35, 1996
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1AXA
 | | ACTIVE-SITE MOBILITY IN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE AS DEMONSTRATED BY CRYSTAL STRUCTURE OF A28S MUTANT | | Descriptor: | HIV-1 PROTEASE, N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE | | Authors: | Hong, L, Hartsuck, J.A, Foundling, S, Ermolieff, J, Tang, J. | | Deposit date: | 1997-10-13 | | Release date: | 1998-04-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Active-site mobility in human immunodeficiency virus, type 1, protease as demonstrated by crystal structure of A28S mutant.
Protein Sci., 7, 1998
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1A9M
 | | G48H MUTANT OF HIV-1 PROTEASE IN COMPLEX WITH A PEPTIDIC INHIBITOR U-89360E | | Descriptor: | HIV-1 PROTEASE, N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE | | Authors: | Hong, L, Zhang, X.-J, Foundling, S, Hartsuck, J.A, Tang, J. | | Deposit date: | 1998-04-08 | | Release date: | 1998-06-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of a G48H mutant of HIV-1 protease explains how glycine-48 replacements produce mutants resistant to inhibitor drugs.
FEBS Lett., 420, 1997
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1SGZ
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1FKN
 | | Structure of Beta-Secretase Complexed with Inhibitor | | Descriptor: | MEMAPSIN 2, inhibitor | | Authors: | Hong, L, Koelsch, G, Lin, X, Wu, S, Terzyan, S, Ghosh, A, Zhang, X.C, Tang, J. | | Deposit date: | 2000-08-09 | | Release date: | 2000-10-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of the protease domain of memapsin 2 (beta-secretase) complexed with inhibitor.
Science, 290, 2000
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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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1M4H
 | | Crystal Structure of Beta-secretase complexed with Inhibitor OM00-3 | | Descriptor: | Inhibitor OM00-3, beta-Secretase | | Authors: | Hong, L, Turner, R.T, Koelsch, G, Ghosh, A.K, Tang, J. | | Deposit date: | 2002-07-02 | | Release date: | 2002-08-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of Memapsin 2 (beta-Secretase) in Complex with Inhibitor OM00-3
Biochemistry, 41, 2002
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6EGP
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6EGN
 | | Crystal Structure of a Three-stranded Coiled Coil Peptide Containing a Trigonal Planar Hg(II)S3 Site Modified by D-Leu in the Second Coordination Sphere | | Descriptor: | CHLORIDE ION, Hg(II)(GRAND CoilSerL16CL19(DLE))3-, MERCURY (II) ION, ... | | Authors: | Ruckthong, L, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2018-08-20 | | Release date: | 2019-04-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | How Outer Coordination Sphere Modifications Can Impact Metal Structures in Proteins: A Crystallographic Evaluation.
Chemistry, 25, 2019
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6EGO
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6EGM
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6EGL
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5KB1
 | | Crystal Structure of a Tris-thiolate Hg(II) Complex in a de Novo Three Stranded Coiled Coil Peptide | | Descriptor: | CHLORIDE ION, Hg(II)Zn(II)(GRAND Coil Ser-L16CL30H)3+, MERCURY (II) ION, ... | | Authors: | Ruckcthong, L, Zastrow, M.L, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2016-06-02 | | Release date: | 2016-08-31 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | A Crystallographic Examination of Predisposition versus Preorganization in de Novo Designed Metalloproteins.
J.Am.Chem.Soc., 138, 2016
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5U9T
 | | The Tris-thiolate Zn(II)S3Cl Binding Site Engineered by D-Cysteine Ligands in de Novo Three-stranded Coiled Coil Environment | | Descriptor: | ACETATE ION, CHLORIDE ION, POLYETHYLENE GLYCOL (N=34), ... | | Authors: | Ruckthong, L, Peacock, A.F.A, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2016-12-18 | | Release date: | 2017-04-26 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | d-Cysteine Ligands Control Metal Geometries within De Novo Designed Three-Stranded Coiled Coils.
Chemistry, 23, 2017
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5U9U
 | | De Novo Three-stranded Coiled Coil Peptide Containing a Tris-thiolate Site Engineered by D-Cysteine Ligands | | Descriptor: | Apo-(CoilSer L16(DCY))3, CHLORIDE ION, POLYETHYLENE GLYCOL (N=34), ... | | Authors: | Ruckthong, L, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2016-12-18 | | Release date: | 2017-04-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | d-Cysteine Ligands Control Metal Geometries within De Novo Designed Three-Stranded Coiled Coils.
Chemistry, 23, 2017
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5KB2
 | | Crystal Structure of a Tris-thiolate Zn(II)S3O Complex in a de Novo Three-stranded Coiled Coil Peptide | | Descriptor: | ZINC ION, Zn(II)(H2O)(GRAND Coil Ser-L12AL16C)3- | | Authors: | Ruckthong, L, Zastrow, M.L, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2016-06-02 | | Release date: | 2016-08-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | A Crystallographic Examination of Predisposition versus Preorganization in de Novo Designed Metalloproteins.
J.Am.Chem.Soc., 138, 2016
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5K92
 | | Crystal Structure of an apo Tris-thiolate Binding Site in a de novo Three Stranded Coiled Coil Peptide | | Descriptor: | Apo-(CSL16C)3, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Ruckthong, L, Zastrow, M.L, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2016-05-31 | | Release date: | 2016-08-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | A Crystallographic Examination of Predisposition versus Preorganization in de Novo Designed Metalloproteins.
J.Am.Chem.Soc., 138, 2016
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5KB0
 | | Crystal Structure of a Tris-thiolate Pb(II) Complex in a de Novo Three-stranded Coiled Coil Peptide | | Descriptor: | CHLORIDE ION, LEAD (II) ION, Pb(II)Zn(II)(GRAND Coil Ser-L16CL30H)3+, ... | | Authors: | Ruckthong, L, Zastrow, M.L, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2016-06-02 | | Release date: | 2016-08-31 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | A Crystallographic Examination of Predisposition versus Preorganization in de Novo Designed Metalloproteins.
J.Am.Chem.Soc., 138, 2016
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2VKM
 | | Crystal structure of GRL-8234 bound to BACE (Beta-secretase) | | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Authors: | Hong, L, Tang, J, Ghosh, A.K. | | Deposit date: | 2007-12-04 | | Release date: | 2008-12-16 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Potent Memapsin 2 (Beta-Secretase) Inhibitors: Design, Synthesis, Protein-Ligand X-Ray Structure, and in Vivo Evaluation.
Bioorg.Med.Chem.Lett., 18, 2008
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3I7E
 | | Co-crystal structure of HIV-1 protease bound to a mutant resistant inhibitor UIC-98038 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, HIV-1 protease | | Authors: | Hong, L, Tang, J, Ghosh, A. | | Deposit date: | 2009-07-08 | | Release date: | 2009-09-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, Synthesis, Protein-Ligand X-ray Structure, and Biological Evaluation of a Series of Novel Macrocyclic Human Immunodeficiency Virus-1 Protease Inhibitors to Combat Drug Resistance.
J.Med.Chem., 52, 2009
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2G94
 | | Crystal structure of beta-secretase bound to a potent and highly selective inhibitor. | | Descriptor: | Beta-secretase 1, N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE | | Authors: | Hong, L, Ghosh, A, Tang, J. | | Deposit date: | 2006-03-05 | | Release date: | 2006-04-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors.
J.Am.Chem.Soc., 128, 2006
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2P4J
 | | Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3 | | Descriptor: | Beta-secretase 1, N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE | | Authors: | Hong, L, Ghosh, A.K, Tang, J. | | Deposit date: | 2007-03-12 | | Release date: | 2007-07-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands.
J.Med.Chem., 50, 2007
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7N2Y
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