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4QJ2
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BU of 4qj2 by Molmil
Crystal structure of inactive HIV-1 protease variant (I50V/A71V) in complex with WT p1-p6 substrate
Descriptor: GLYCEROL, PHOSPHATE ION, Protease, ...
Authors:Lin, K.H, Schiffer, C.A.
Deposit date:2014-06-03
Release date:2014-10-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Proc.Natl.Acad.Sci.USA, 111, 2014
4QJA
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BU of 4qja by Molmil
Crystal structure of inactive HIV-1 protease in complex with p1-p6 substrate variant (P453L)
Descriptor: Protease, SULFATE ION, p1-p6 peptide
Authors:Lin, K.H, Schiffer, C.A.
Deposit date:2014-06-03
Release date:2014-10-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Proc.Natl.Acad.Sci.USA, 111, 2014
4QGI
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BU of 4qgi by Molmil
X-ray crystal structure of HIV-1 protease variant G48T/L89M in complex with 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, GLYCEROL, Protease
Authors:Mahon, B.P, McKenna, R, Goldfarb, N.
Deposit date:2014-05-22
Release date:2014-07-16
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.896 Å)
Cite:Defective Hydrophobic Sliding Mechanism and Active Site Expansion in HIV-1 Protease Drug Resistant Variant Gly48Thr/Leu89Met: Mechanisms for the Loss of Saquinavir Binding Potency.
Biochemistry, 54, 2015
4QJ7
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BU of 4qj7 by Molmil
Crystal structure of inactive HIV-1 protease variant (I50V/A71V) in complex with p1-p6 substrate variant (R452S)
Descriptor: PHOSPHATE ION, Protease, SULFATE ION, ...
Authors:Lin, K.H, Schiffer, C.A.
Deposit date:2014-06-03
Release date:2014-10-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Proc.Natl.Acad.Sci.USA, 111, 2014
4QJ6
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BU of 4qj6 by Molmil
Crystal structure of inactive HIV-1 protease variant (I50V/A71V) in complex with p1-p6 substrate variant (L449F)
Descriptor: Protease, SULFATE ION, p1-p6 peptide
Authors:Lin, K.H, Schiffer, C.A.
Deposit date:2014-06-03
Release date:2014-10-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Proc.Natl.Acad.Sci.USA, 111, 2014
4QJ9
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BU of 4qj9 by Molmil
Crystal structure of inactive HIV-1 protease in complex with p1-p6 substrate variant (R452S)
Descriptor: GLYCEROL, PHOSPHATE ION, Protease, ...
Authors:Lin, K.H, Schiffer, C.A.
Deposit date:2014-06-03
Release date:2014-10-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Proc.Natl.Acad.Sci.USA, 111, 2014
4RVJ
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BU of 4rvj by Molmil
Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with amprenavir
Descriptor: HIV-1 protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
Authors:Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Mitsuya, H.
Deposit date:2014-11-26
Release date:2016-05-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1
To be Published
4RVI
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BU of 4rvi by Molmil
Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL0519
Descriptor: (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, HIV-1 protease
Authors:Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
Deposit date:2014-11-26
Release date:2016-05-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1
To be Published
4RVX
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BU of 4rvx by Molmil
Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL079
Descriptor: (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide, HIV-1 Protease
Authors:Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
Deposit date:2014-11-28
Release date:2016-05-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.955 Å)
Cite:Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1.
To be Published
4TVG
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BU of 4tvg by Molmil
HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment AK-2097 in the outside/top of flap
Descriptor: 3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid, GLYCEROL, HIV Protease, ...
Authors:Tiefenbrunn, T, Kislukhin, A, Finn, M.G, Stout, C.D.
Deposit date:2014-06-26
Release date:2014-09-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease.
J.Phys.Chem.B, 119, 2015
4TVH
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BU of 4tvh by Molmil
HIV Protease (PR) dimer in closed form with TL-3 in active site and fragment AK-2097 in the outside/top of flap
Descriptor: 3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid, BETA-MERCAPTOETHANOL, Protease, ...
Authors:Tiefenbrunn, T, Kislukhin, A, Finn, M.G, Stout, C.D.
Deposit date:2014-06-26
Release date:2014-09-17
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.195 Å)
Cite:Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease.
J.Phys.Chem.B, 119, 2015
4U7Q
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BU of 4u7q by Molmil
Structure of wild-type HIV protease in complex with photosensitive inhibitor PDI-6
Descriptor: N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide, V-1 protease
Authors:Pachl, P, Rezacova, P, Schimer, J.
Deposit date:2014-07-31
Release date:2015-03-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Triggering HIV polyprotein processing by light using rapid photodegradation of a tight-binding protease inhibitor.
Nat Commun, 6, 2015
4U7V
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BU of 4u7v by Molmil
Structure of wild-type HIV protease in complex with degraded photosensitive inhibitor
Descriptor: BETA-MERCAPTOETHANOL, N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide, V-1 protease
Authors:Pachl, P, Rezacova, P, Schimer, J.
Deposit date:2014-07-31
Release date:2015-03-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Triggering HIV polyprotein processing by light using rapid photodegradation of a tight-binding protease inhibitor.
Nat Commun, 6, 2015
4U8W
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BU of 4u8w by Molmil
HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand)
Descriptor: (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ...
Authors:Wang, Y.-F, Agniswamy, J, Weber, I.T.
Deposit date:2014-08-05
Release date:2014-11-05
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Design of gem-Difluoro-bis-Tetrahydrofuran as P2 Ligand for HIV-1 Protease Inhibitors to Improve Brain Penetration: Synthesis, X-ray Studies, and Biological Evaluation.
Chemmedchem, 10, 2015
4UPJ
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BU of 4upj by Molmil
HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 PROTEASE MUTANT WITH LYS 57 REPLACED BY LEU (K57L) COMPLEX WITH U097410 [4-HYDROXY-3-[1-[3-[[[[(TERT-BUTYLOXYCARBONYL) AMINOMETHYL]CARBONYL]AMINO]PHENYL]PROPYL]COUMARIN
Descriptor: ({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER, HIV-2 PROTEASE
Authors:Watenpaugh, K.D, Mulichak, A.M, Janakiraman, M.N.
Deposit date:1996-03-04
Release date:1996-10-14
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors.
J.Med.Chem., 38, 1995
4MC1
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BU of 4mc1 by Molmil
HIV protease in complex with SA526P
Descriptor: (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease
Authors:Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C.
Deposit date:2013-08-21
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
4YDG
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BU of 4ydg by Molmil
Crystal structure of compound 10 in complex with HTLV-1 Protease
Descriptor: HTLV-1 protease, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), SULFATE ION
Authors:Kuhnert, M, Blum, A, Steuber, H, Diederich, W.E.
Deposit date:2015-02-22
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Privileged Structures Meet Human T-Cell Leukemia Virus-1 (HTLV-1): C2-Symmetric 3,4-Disubstituted Pyrrolidines as Nonpeptidic HTLV-1 Protease Inhibitors.
J.Med.Chem., 58, 2015
4YE3
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BU of 4ye3 by Molmil
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 with Inhibitor GRL-4410A
Descriptor: (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ...
Authors:Agniswamy, J, Weber, I.T.
Deposit date:2015-02-23
Release date:2015-06-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20.
J.Med.Chem., 58, 2015
4YDF
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BU of 4ydf by Molmil
Crystal structure of compound 9 in complex with HTLV-1 Protease
Descriptor: HTLV-1 Protease, N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide, SULFATE ION
Authors:Kuhnert, M, Blum, A, Steuber, H, Diederich, W.E.
Deposit date:2015-02-22
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.804 Å)
Cite:Privileged Structures Meet Human T-Cell Leukemia Virus-1 (HTLV-1): C2-Symmetric 3,4-Disubstituted Pyrrolidines as Nonpeptidic HTLV-1 Protease Inhibitors.
J.Med.Chem., 58, 2015
4MC9
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BU of 4mc9 by Molmil
HIV protease in complex with AA74
Descriptor: (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C.
Deposit date:2013-08-21
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
4YOB
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BU of 4yob by Molmil
Crystal Structure of Apo HIV-1 Protease MDR769 L33F
Descriptor: HIV-1 Protease
Authors:Kuiper, B.D, Keusch, B, Dewdney, T.G, Chordia, P, Ross, K, Brunzelle, J.S, Kovari, I.A, MacArthur, R, Salimnia, H, Kovari, L.C.
Deposit date:2015-03-11
Release date:2015-07-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.504 Å)
Cite:The L33F darunavir resistance mutation acts as a molecular anchor reducing the flexibility of the HIV-1 protease 30s and 80s loops.
Biochem Biophys Rep, 2, 2015
4NKK
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BU of 4nkk by Molmil
Crystal structure of a multi-drug resistant clinical isolate-769 HIV-1 protease variant that is resistant to the dimerization inhibitory activity of TLF-PafF
Descriptor: HIV-1 protease
Authors:Yedidi, R.S, Proteasa, G, Kovari, L.C.
Deposit date:2013-11-12
Release date:2014-07-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A multi-drug resistant HIV-1 protease is resistant to the dimerization inhibitory activity of TLF-PafF.
J.Mol.Graph.Model., 53C, 2014
4NPU
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BU of 4npu by Molmil
Crystal Structure of HIV-1 Protease Multiple Mutant P51
Descriptor: Protease
Authors:Zhang, Y, Weber, I.T.
Deposit date:2013-11-22
Release date:2014-10-08
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structures of darunavir-resistant HIV-1 protease mutant reveal atypical binding of darunavir to wide open flaps.
Acs Chem.Biol., 9, 2014
4Z50
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BU of 4z50 by Molmil
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20D25N with Tucked Flap
Descriptor: CHLORIDE ION, GLYCEROL, Protease, ...
Authors:Agniswamy, J, Shen, C.-H, Weber, I.T.
Deposit date:2015-04-02
Release date:2015-10-14
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Conformational variation of an extreme drug resistant mutant of HIV protease.
J.Mol.Graph.Model., 62, 2015
4OBG
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BU of 4obg by Molmil
Crystal Structure of Nelfinavir-Resistant, Inactive HIV-1 Protease (D30N/N88D) in Complex with the p1-p6 substrate.
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, HIV-1 Protease, ...
Authors:Kolli, M.
Deposit date:2014-01-07
Release date:2014-11-26
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:HIV-1 protease-substrate coevolution in nelfinavir resistance.
J.Virol., 88, 2014

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