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1A8K
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BU of 1a8k by Molmil
CRYSTALLOGRAPHIC ANALYSIS OF HUMAN IMMUNODEFICIENCY VIRUS 1 PROTEASE WITH AN ANALOG OF THE CONSERVED CA-P2 SUBSTRATE: INTERACTIONS WITH FREQUENTLY OCCURRING GLUTAMIC ACID RESIDUE AT P2' POSITION OF SUBSTRATES
Descriptor: HIV PROTEASE, N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide
Authors:Weber, I.T, Wu, J, Adomat, J, Harrison, R.W, Kimmel, A.R, Wondrak, E.M, Louis, J.M.
Deposit date:1998-03-27
Release date:1999-01-13
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystallographic analysis of human immunodeficiency virus 1 protease with an analog of the conserved CA-p2 substrate -- interactions with frequently occurring glutamic acid residue at P2' position of substrates.
Eur.J.Biochem., 249, 1997
4JEC
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BU of 4jec by Molmil
Joint neutron and X-ray structure of per-deuterated HIV-1 protease in complex with clinical inhibitor amprenavir
Descriptor: CHLORIDE ION, HIV-1 protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
Authors:Kovalevsky, A.Y, Weber, I.T, Langan, P.
Deposit date:2013-02-26
Release date:2013-07-24
Last modified:2024-02-28
Method:NEUTRON DIFFRACTION (2.01 Å), X-RAY DIFFRACTION
Cite:Joint X-ray/Neutron Crystallographic Study of HIV-1 Protease with Clinical Inhibitor Amprenavir: Insights for Drug Design.
J.Med.Chem., 56, 2013
2HS2
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BU of 2hs2 by Molmil
Crystal structure of M46L mutant of HIV-1 protease complexed with TMC114 (darunavir)
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, DIMETHYL SULFOXIDE, ...
Authors:Weber, I.T, Kovalevsky, A.Y, Liu, F.
Deposit date:2006-07-20
Release date:2006-10-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Ultra-high Resolution Crystal Structure of HIV-1 Protease Mutant Reveals Two Binding Sites for Clinical Inhibitor TMC114.
J.Mol.Biol., 363, 2006
2HS1
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BU of 2hs1 by Molmil
Ultra-high resolution X-ray crystal structure of HIV-1 protease V32I mutant with TMC114 (darunavir) inhibitor
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, DIMETHYL SULFOXIDE, ...
Authors:Weber, I.T, Kovalevsky, A.Y.
Deposit date:2006-07-20
Release date:2006-10-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (0.84 Å)
Cite:Ultra-high Resolution Crystal Structure of HIV-1 Protease Mutant Reveals Two Binding Sites for Clinical Inhibitor TMC114.
J.Mol.Biol., 363, 2006
9B2H
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BU of 9b2h by Molmil
HIV-1 wild type protease with GRL-072-17A, a substituted tetrahydrofuran derivative based on Darunavir as P2 group
Descriptor: 2,5:6,9-dianhydro-1,3,7,8-tetradeoxy-4-O-({(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamoyl)-L-gluco-nonitol, CHLORIDE ION, FORMIC ACID, ...
Authors:Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T.
Deposit date:2024-03-15
Release date:2024-07-24
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Design of substituted tetrahydrofuran derivatives for HIV-1 protease inhibitors: synthesis, biological evaluation, and X-ray structural studies.
Org.Biomol.Chem., 2024
6B4N
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BU of 6b4n by Molmil
a hydroxymethyl functionality at the 4-position of the 2-phenyloxazole moiety of HIV-1 protease inhibitors involving the P2' ligands
Descriptor: CHLORIDE ION, Protease, SODIUM ION, ...
Authors:Wang, Y.-F, Agniswamy, J, Weber, I.T.
Deposit date:2017-09-27
Release date:2017-11-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Design, Synthesis, Biological Evaluation, and X-ray Studies of HIV-1 Protease Inhibitors with Modified P2' Ligands of Darunavir.
ChemMedChem, 12, 2017
3BVB
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BU of 3bvb by Molmil
Cystal structure of HIV-1 Active Site Mutant D25N and inhibitor Darunavir
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, GLYCEROL, ...
Authors:Liu, F, Weber, I.T.
Deposit date:2008-01-05
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Effect of the Active Site D25N Mutation on the Structure, Stability, and Ligand Binding of the Mature HIV-1 Protease.
J.Biol.Chem., 283, 2008
3BVA
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BU of 3bva by Molmil
Cystal structure of HIV-1 Active Site Mutant D25N and p2-NC analog inhibitor
Descriptor: GLYCEROL, N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, Protease (Retropepsin)
Authors:Liu, F, Weber, I.T.
Deposit date:2008-01-05
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Effect of the Active Site D25N Mutation on the Structure, Stability, and Ligand Binding of the Mature HIV-1 Protease.
J.Biol.Chem., 283, 2008
5JFP
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BU of 5jfp by Molmil
HIV-1 wild Type protease with GRL-097-13A (a Adamantane P1-Ligand with bis-THF in P2 and isobutylamine in P1')
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate, CHLORIDE ION, Protease, ...
Authors:Wang, Y.-F, Agniswamy, J, Weber, I.T.
Deposit date:2016-04-19
Release date:2016-09-21
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation.
J.Med.Chem., 59, 2016
6VOD
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BU of 6vod by Molmil
HIV-1 wild type protease with GRL-052-16A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand
Descriptor: (1R,3aS,5R,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ...
Authors:Wang, Y.-F, Agniswamy, J, Weber, I.T.
Deposit date:2020-01-30
Release date:2020-05-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies.
J.Med.Chem., 63, 2020
6VOE
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BU of 6voe by Molmil
HIV-1 wild type protease with GRL-019-17A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand and a aminobenzothiazole(Abt)-based P2'-ligand
Descriptor: (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ...
Authors:Wang, Y.-F, Agniswamy, J, Weber, I.T.
Deposit date:2020-01-30
Release date:2020-05-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies.
J.Med.Chem., 63, 2020
1AGX
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BU of 1agx by Molmil
REFINED CRYSTAL STRUCTURE OF ACINETOBACTER GLUTAMINASIFICANS GLUTAMINASE-ASPARAGINASE
Descriptor: GLUTAMINASE-ASPARAGINASE
Authors:Lubkowski, J, Wlodawer, A, Housset, D, Weber, I.T, Ammon, H.L, Murphy, K.C, Swain, A.L.
Deposit date:1994-07-13
Release date:1994-12-20
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Refined crystal structure of Acinetobacter glutaminasificans glutaminase-asparaginase.
Acta Crystallogr.,Sect.D, 50, 1994
1A8M
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BU of 1a8m by Molmil
TUMOR NECROSIS FACTOR ALPHA, R31D MUTANT
Descriptor: TUMOR NECROSIS FACTOR ALPHA
Authors:Reed, C, Fu, Z.-Q, Wu, J, Xue, Y.-N, Harrison, R.W, Chen, M.-J, Weber, I.T.
Deposit date:1998-03-27
Release date:1998-06-17
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of TNF-alpha mutant R31D with greater affinity for receptor R1 compared with R2.
Protein Eng., 10, 1997
3LJP
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BU of 3ljp by Molmil
Crystal structure of choline oxidase V464A mutant
Descriptor: Choline oxidase, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE
Authors:Finnegan, S, Agniswamy, J, Weber, I.T, Giovanni, G.
Deposit date:2010-01-26
Release date:2010-03-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Role of valine 464 in the flavin oxidation reaction catalyzed by choline oxidase.
Biochemistry, 49, 2010
3MWS
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BU of 3mws by Molmil
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
6PRF
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BU of 6prf by Molmil
HIV-1 Protease multiple drug resistant clinical isolate mutant PR20 with GRL-14213A
Descriptor: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease, YTTRIUM ION
Authors:Kneller, D.W, Agniswamy, J, Weber, I.T.
Deposit date:2019-07-10
Release date:2019-09-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Potent antiviral HIV-1 protease inhibitor combats highly drug resistant mutant PR20.
Biochem.Biophys.Res.Commun., 519, 2019
5T2E
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BU of 5t2e by Molmil
Crystal Structure of multi-drug resistant HIV-1 protease PR-S17
Descriptor: CHLORIDE ION, Protease
Authors:Agniswamy, J, Weber, I.T.
Deposit date:2016-08-23
Release date:2017-01-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural Studies of a Rationally Selected Multi-Drug Resistant HIV-1 Protease Reveal Synergistic Effect of Distal Mutations on Flap Dynamics.
PLoS ONE, 11, 2016
5T2Z
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BU of 5t2z by Molmil
Crystal Structure of Multi-drug Resistant HIV-1 Protease PR-S17 in Complex with Darunavir
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease
Authors:Agniswamy, J, Weber, I.T.
Deposit date:2016-08-24
Release date:2017-01-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural Studies of a Rationally Selected Multi-Drug Resistant HIV-1 Protease Reveal Synergistic Effect of Distal Mutations on Flap Dynamics.
PLoS ONE, 11, 2016
8DCI
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BU of 8dci by Molmil
Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x (inhibitor-free)
Descriptor: Protease
Authors:Wong-Sam, A.E, Wang, Y.-F, Weber, I.T.
Deposit date:2022-06-16
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics.
J.Mol.Graph.Model., 117, 2022
8DCH
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BU of 8dch by Molmil
Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x with GRL-0519 (tris-tetrahydrofuran as P2 ligand)
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, CHLORIDE ION, GLYCEROL, ...
Authors:Wong-Sam, A.E, Wang, Y.-F, Weber, I.T.
Deposit date:2022-06-16
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics.
J.Mol.Graph.Model., 117, 2022
2AOJ
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BU of 2aoj by Molmil
Crystal structure analysis of HIV-1 protease with a substrate analog P6-PR
Descriptor: ACETIC ACID, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Liu, F, Chen, X, Tozser, J, Harrison, R.W, Weber, I.T.
Deposit date:2005-08-12
Release date:2006-01-17
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Molecular basis for substrate recognition and drug resistance from 1.1 to 1.6 angstroms resolution crystal structures of HIV-1 protease mutants with substrate analogs.
Febs J., 272, 2005
2AVO
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BU of 2avo by Molmil
Kinetics, stability, and structural changes in high resolution crystal structures of HIV-1 protease with drug resistant mutations L24I, I50V, AND G73S
Descriptor: ACETIC ACID, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Liu, F, Boross, P.I, Wang, Y.F, Tozser, J, Louis, J.M, Harrison, R.W, Weber, I.T.
Deposit date:2005-08-30
Release date:2006-01-24
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Kinetic, stability, and structural changes in high-resolution crystal structures of HIV-1 protease with drug-resistant mutations L24I, I50V, and G73S.
J.Mol.Biol., 354, 2005
2AVQ
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BU of 2avq by Molmil
Kinetics, stability, and structural changes in high resolution crystal structures of HIV-1 protease with drug resistant mutations L24I, I50V, AND G73S
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, ...
Authors:Liu, F, Boross, P.I, Wang, Y.F, Tozser, J, Louis, J.M, Harrison, R.W, Weber, I.T.
Deposit date:2005-08-30
Release date:2006-01-24
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Kinetic, stability, and structural changes in high-resolution crystal structures of HIV-1 protease with drug-resistant mutations L24I, I50V, and G73S.
J.Mol.Biol., 354, 2005
7RDF
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BU of 7rdf by Molmil
Crystal structure of Pseudomonas aeruginosa D-Arginine Dehydrogenase Y249F co-crystallized in the presence of D-arginine
Descriptor: 6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE, DI(HYDROXYETHYL)ETHER, FAD-dependent catabolic D-arginine dehydrogenase DauA, ...
Authors:Reis, R.A.G, Iyer, A, Agniswamy, A, Weber, I.T, Gadda, G.
Deposit date:2021-07-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Discovery of a new flavin N5-adduct in a tyrosine to phenylalanine variant of d-Arginine dehydrogenase.
Arch.Biochem.Biophys., 715, 2021
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

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