6AYB
 
 | | Naegleria fowleri CYP51-ketoconazole complex | | Descriptor: | 1,2-ETHANEDIOL, 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, CALCIUM ION, ... | | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2017-09-08 | | Release date: | 2017-11-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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6AY6
 | | Naegleria fowleri CYP51-voriconazole complex | | Descriptor: | CYP51, sterol 14alpha-demethylase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2017-09-07 | | Release date: | 2017-11-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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6AYC
 | | Naegleria fowleri CYP51-itraconazole complex | | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, PROTOPORPHYRIN IX CONTAINING FE, Protein CYP51 | | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2017-09-08 | | Release date: | 2017-11-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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6AY4
 | | Naegleria fowleri CYP51-fluconazole complex | | Descriptor: | 1,2-ETHANEDIOL, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, CYP51, ... | | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2017-09-07 | | Release date: | 2017-11-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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2L6E
 | | NMR Structure of the monomeric mutant C-terminal domain of HIV-1 Capsid in complex with stapled peptide Inhibitor | | Descriptor: | Capsid protein p24, NYAD-13 stapled peptide inhibitor | | Authors: | Bhattacharya, S, Zhang, H, Debnath, A.K, Cowburn, D. | | Deposit date: | 2010-11-18 | | Release date: | 2010-12-29 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a hydrocarbon stapled peptide inhibitor in complex with monomeric C-terminal domain of HIV-1 capsid.
J.Biol.Chem., 283, 2008
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4RZ8
 | | Crystal structure of HIV-1 gp120 core in complex with NBD-11021, a small molecule CD4-antagonist | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-1H-pyrrole-2-carboxamide, ... | | Authors: | Kwon, Y.D, Debnath, A.K, Kwong, P.D. | | Deposit date: | 2014-12-18 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Design of a Small Molecule CD4-Antagonist with Broad Spectrum Anti-HIV-1 Activity.
J.Med.Chem., 58, 2015
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5U6E
 | | Crystal structure of clade A/E HIV-1 gp120 core in complex with NBD-14010 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide, ... | | Authors: | Kwon, Y.D, Debnath, A.K, Kwong, P.D. | | Deposit date: | 2016-12-07 | | Release date: | 2017-03-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.095 Å) | | Cite: | Synthesis, Antiviral Potency, in Vitro ADMET, and X-ray Structure of Potent CD4 Mimics as Entry Inhibitors That Target the Phe43 Cavity of HIV-1 gp120.
J. Med. Chem., 60, 2017
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5TL8
 | | Naegleria fowleri CYP51-posaconazole complex | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, POSACONAZOLE, ... | | Authors: | Podust, L.M, Jennings, G, Calvet-Alvarez, C, Debnath, A. | | Deposit date: | 2016-10-10 | | Release date: | 2017-10-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structure of the Naegleria fowleri CYP51 at 1.7 Angstroms resolution
To be published
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4DKU
 | | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-09027 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 gp120 core, ... | | Authors: | Kwon, Y.D, Debnath, A.K, Kwong, P.D. | | Deposit date: | 2012-02-04 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4902 Å) | | Cite: | Binding mode characterization of NBD series CD4-mimetic HIV-1 entry inhibitors by X-ray structure and resistance study.
Antimicrob. Agents Chemother., 58, 2014
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4DKV
 | | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-10007 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 gp120 core, ... | | Authors: | Kwon, Y.D, Debnath, A.K, Kwong, P.D. | | Deposit date: | 2012-02-04 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1847 Å) | | Cite: | Binding mode characterization of NBD series CD4-mimetic HIV-1 entry inhibitors by X-ray structure and resistance study.
Antimicrob. Agents Chemother., 58, 2014
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4CBQ
 | | Crystal structure of the thioredoxin reductase from Entamoeba histolytica with auranofin Au(I) bound to Cys286 | | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GOLD ION, ... | | Authors: | Parsonage, D, Kells, P.M, Hirata, K, Debnath, A, Poole, L.B, McKerrow, J.H, Reed, S.L, Podust, L.M. | | Deposit date: | 2013-10-16 | | Release date: | 2014-11-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
J.Struct.Biol., 194, 2016
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4CCQ
 | | Crystal structure of the thioredoxin reductase from Entamoeba histolytica with NADP | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Parsonage, D, Kells, P.M, Hirata, K, Debnath, A, Poole, L.B, McKerrow, J.H, Reed, S.L, Podust, L.M. | | Deposit date: | 2013-10-24 | | Release date: | 2014-11-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
J.Struct.Biol., 194, 2016
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4CCR
 | | Crystal structure of the thioredoxin reductase apoenzyme from Entamoeba histolytica in the absence of the NADP cofactor | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GOLD ION, THIOREDOXIN REDUCTASE | | Authors: | Parsonage, D, Kells, P.M, Hirata, K, Debnath, A, Poole, L.B, McKerrow, J.H, Reed, S.L, Podust, L.M. | | Deposit date: | 2013-10-25 | | Release date: | 2014-11-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
J.Struct.Biol., 194, 2016
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4CW9
 | | Entamoeba histolytica thiredoxin C34S mutant | | Descriptor: | THIOREDOXIN | | Authors: | Parsonage, D, Kells, P.M, Vieira, D.F, Hirata, K, Debnath, A, Poole, L.B, McKerrow, J.H, Reed, S.L, Podust, L.M. | | Deposit date: | 2014-04-01 | | Release date: | 2015-05-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
J.Struct.Biol., 194, 2016
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