7ANS
 
 | | Structure of SARS-CoV-2 Main Protease bound to Adrafinil. | | Descriptor: | 2-[(diphenylmethyl)-oxidanyl-$l^{3}-sulfanyl]-~{N}-oxidanyl-ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-10-12 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7AVD
 | | Structure of SARS-CoV-2 Main Protease bound to SEN1269 ligand | | Descriptor: | 3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol, 3C-like proteinase, CHLORIDE ION | | Authors: | Koua, F, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Ewert, W, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-11-05 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7AWU
 | | Structure of SARS-CoV-2 Main Protease bound to LSN2463359. | | Descriptor: | 3C-like proteinase, CHLORIDE ION, ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide | | Authors: | Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-11-09 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7AQJ
 | | Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate. | | Descriptor: | 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione, 3C-like proteinase, Triglycidyl isocyanurate | | Authors: | Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-10-22 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7AOL
 | | Structure of SARS-CoV-2 Main Protease bound to Climbazole | | Descriptor: | (1~{S})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-10-14 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7B83
 | | Structure of SARS-CoV-2 Main Protease bound to pyrithione zinc | | Descriptor: | 3C-like proteinase, 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene, CHLORIDE ION, ... | | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-12-12 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7B3E
 | | Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | | Descriptor: | 1,2-ETHANEDIOL, 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2020-11-30 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen.
Acs Pharmacol Transl Sci, 4, 2021
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6XX0
 | | Crystal structure of NEMO in complex with Ubv-LIN | | Descriptor: | Inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase gamma, isoform CRA_b, ... | | Authors: | Akutsu, M, Skenderovic, A, Garcia-Pardo, J, Maculins, T, Dikic, I. | | Deposit date: | 2020-01-26 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of Protein-Protein Interaction Inhibitors by Integrating Protein Engineering and Chemical Screening Platforms.
Cell Chem Biol, 27, 2020
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6RXC
 | | Leishmania major pteridine reductase 1 (LmPTR1) in complex with inhibitor 4 (NMT-C0026) | | Descriptor: | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1, methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate | | Authors: | Di Pisa, F, Dello Iacono, L, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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4WCF
 | | Trypanosoma brucei PTR1 in complex with inhibitor 9 | | Descriptor: | 3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine, ACETATE ION, GLYCEROL, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C. | | Deposit date: | 2014-09-04 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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4WCD
 | | Trypanosoma brucei PTR1 in complex with inhibitor 10 | | Descriptor: | 5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine, ACETATE ION, GLYCEROL, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C. | | Deposit date: | 2014-09-04 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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7NG3
 | | Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1. | | Descriptor: | 3C-like proteinase, CHLORIDE ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2021-02-08 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L.
Int J Mol Sci, 22, 2021
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7NG6
 | | Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1 in absence of DTT. | | Descriptor: | 3C-like proteinase, ACETATE ION, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2021-02-08 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L.
Int J Mol Sci, 22, 2021
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7NF5
 | | Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup C2. | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2021-02-05 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L.
Int J Mol Sci, 22, 2021
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5L4N
 | | Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 1 | | Descriptor: | (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Dello Iacono, L, Di Pisa, F, Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2016-05-26 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
Molecules, 22, 2017
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7Q5F
 | | Crystal structure of F2F-2020216-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | (S)-1-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 3C-like proteinase, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2021-11-03 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route.
Eur.J.Med.Chem., 244, 2022
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7Q5E
 | | Crystal structure of F2F-2020209-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | 3C-like proteinase, CHLORIDE ION, SODIUM ION, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2021-11-03 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route.
Eur.J.Med.Chem., 244, 2022
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6YEK
 | | Crystal structure of human NEMO apo form | | Descriptor: | Inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase gamma, isoform CRA_b | | Authors: | Garcia-Pardo, J, Akutsu, M, Busse, P, Skenderovic, A, Maculins, T, Dikic, I. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Discovery of Protein-Protein Interaction Inhibitors by Integrating Protein Engineering and Chemical Screening Platforms.
Cell Chem Biol, 27, 2020
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2YHU
 | | Trypanosoma brucei PTR1 in complex with inhibitor WHF30 | | Descriptor: | 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P. | | Deposit date: | 2011-05-06 | | Release date: | 2012-05-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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7PHZ
 | | Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1). | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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2YHI
 | | Trypanosoma brucei PTR1 in complex with inhibitor WH16 | | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | | Authors: | Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P. | | Deposit date: | 2011-05-03 | | Release date: | 2012-05-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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6RX0
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 3 (NMT-C0013) | | Descriptor: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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6RX5
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 1 (NMT-C0003) | | Descriptor: | ACETATE ION, GLYCEROL, METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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6RX6
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 4 (NMT-C0026) | | Descriptor: | ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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5JCX
 | | Trypanosoma brucei PTR1 in complex with inhibitor NP-29 | | Descriptor: | 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello Iacono, L, Mangani, S. | | Deposit date: | 2016-04-15 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
J.Med.Chem., 59, 2016
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