7EXP
 
 | | Crystal structure of zebrafish TRAP1 with AMPPNP and MitoQ | | Descriptor: | 2,3-dimethoxy-5-methyl-6-[10-(triphenyl-$l^{5}-phosphanyl)decyl]cyclohexa-2,5-diene-1,4-dione, COBALT (II) ION, MAGNESIUM ION, ... | | Authors: | Lee, H, Yoon, N.G, Kang, B.H, Lee, C. | | Deposit date: | 2021-05-28 | | Release date: | 2022-01-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.297 Å) | | Cite: | Mitoquinone Inactivates Mitochondrial Chaperone TRAP1 by Blocking the Client Binding Site.
J.Am.Chem.Soc., 143, 2021
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4RCN
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2YEI
 | | HSP90 inhibitors and drugs from fragment and virtual screening | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE, METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLATE | | Authors: | Roughley, S.D, Hubbard, R.E, Baker, L.M. | | Deposit date: | 2011-03-25 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
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2IF5
 | | Structure of the POZ domain of human LRF, a master regulator of oncogenesis | | Descriptor: | PRASEODYMIUM ION, Zinc finger and BTB domain-containing protein 7A | | Authors: | Schubot, F.D, Waugh, D.S, Tropea, J. | | Deposit date: | 2006-09-20 | | Release date: | 2006-11-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the POZ domain of human LRF, a master regulator of oncogenesis.
Biochem.Biophys.Res.Commun., 351, 2006
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2YLO
 | | TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | | Descriptor: | 1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL)BENZIMIDAZOLE, ANDROGEN RECEPTOR, SULFATE ION, ... | | Authors: | Lack, N.A, Axerio, P, Tavassoli, P, Kuchenbecker, K, Han, F.Q, Chan, K.H, Feau, C, LeBlanc, E, Tomlinson, E, Guy, R.K, Rennie, P.S, Cherkasov, A. | | Deposit date: | 2011-06-04 | | Release date: | 2011-07-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening.
J.Med.Chem., 54, 2011
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6MNU
 | | Crystal structure of Yersinia pestis UDP-glucose pyrophosphorylase | | Descriptor: | 1,2-ETHANEDIOL, UTP--glucose-1-phosphate uridylyltransferase | | Authors: | Gibbs, M.E, Lountos, G.T, Gumpena, R, Waugh, D.S. | | Deposit date: | 2018-10-03 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.172 Å) | | Cite: | Crystal structure of UDP-glucose pyrophosphorylase from Yersinia pestis, a potential therapeutic target against plague.
Acta Crystallogr.,Sect.F, 75, 2019
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7ER9
 | | Crystal structure of human Biliverdin IX-beta reductase B with Febuxostat (TEI) | | Descriptor: | 2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | | Deposit date: | 2021-05-06 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
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7ERE
 | | Crystal structure of human Biliverdin IX-beta reductase B with Pyrantel Pamoate (PPA) | | Descriptor: | 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | | Deposit date: | 2021-05-06 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
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8DZ0
 | | Crystal Structure of SARS-CoV-2 Main protease in complex with Ensitrelvir | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, DIMETHYL SULFOXIDE | | Authors: | Noske, G.D, Oliva, G, Godoy, A.S. | | Deposit date: | 2022-08-06 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
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8DZA
 | | Crystal Structure of SARS-CoV-2 Main protease A193T mutant in complex with Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Noske, G.D, Oliva, G, Godoy, A.S. | | Deposit date: | 2022-08-06 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.961 Å) | | Cite: | Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
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3K1P
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2YCS
 | | Crystal structure of checkpoint kinase 2 in complex with PV788 | | Descriptor: | N-{4-[(1E)-N-CARBAMIMIDOYLETHANEHYDRAZONOYL]PHENYL}-1H-INDOLE-3-CARBOXAMIDE, NITRATE ION, SERINE/THREONINE-PROTEIN KINASE CHK2 | | Authors: | Lountos, G.T, Jobson, A.G, Tropea, J.E, Self, C.R, Pommier, Y, Shoemaker, R.H, Zhang, G, Waugh, D.S. | | Deposit date: | 2011-03-16 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural Characterization of Inhibitor Complexes with Checkpoint Kinase 2 (Chk2), a Drug Target for Cancer Therapy.
J.Struct.Biol., 176, 2011
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7ER6
 | | Crystal structure of human Biliverdin IX-beta reductase B | | Descriptor: | Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION | | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | | Deposit date: | 2021-05-06 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
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7ER7
 | | Crystal structure of hyman Biliverdin IX-beta reductase B with Tamibarotene (A80) | | Descriptor: | 4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | | Deposit date: | 2021-05-06 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
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2YE7
 | | HSP90 inhibitors and drugs from fragment and virtual screening | | Descriptor: | 2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULFANYL-1,3,4-THIADIAZOLE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Roughley, S.D, Hubbard, R.E, Baker, L.M. | | Deposit date: | 2011-03-25 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
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8DZ1
 | | Crystal Structure of SARS-CoV-2 Main protease mutant M49I in complex with Ensitrelvir | | Descriptor: | 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, DIMETHYL SULFOXIDE, Replicase polyprotein 1ab | | Authors: | Noske, G.D, Oliva, G, Godoy, A.S. | | Deposit date: | 2022-08-06 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
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7ERC
 | | Crystal structure of human Biliverdin IX-beta reductase B with Deferasirox (ICL) | | Descriptor: | 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | | Deposit date: | 2021-05-06 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
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7ERD
 | | Crystal structure of human Biliverdin IX-beta reductase B with Flunixin Meglumin (FMG) | | Descriptor: | 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | | Deposit date: | 2021-05-06 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
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3JQD
 | | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (DX7) | | Descriptor: | 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Tulloch, L.B, Hunter, W.N. | | Deposit date: | 2009-09-06 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
J.Med.Chem., 53, 2010
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8DZ6
 | | Crystal Structure of SARS-CoV-2 Main protease mutant Q189K in complex with Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Noske, G.D, Oliva, G, Godoy, A.S. | | Deposit date: | 2022-08-06 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.366 Å) | | Cite: | Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
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8DZ2
 | | Crystal Structure of SARS-CoV-2 Main protease in complex with Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Noske, G.D, Oliva, G, Godoy, A.S. | | Deposit date: | 2022-08-06 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.129 Å) | | Cite: | Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
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7ER8
 | | Crystal structure of human Biliverdin IX-beta reductase B with Sulfasalazine (SAS) | | Descriptor: | 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | | Deposit date: | 2021-05-06 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
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7ERB
 | | Crystal structure of human Biliverdin IX-beta reductase B with Ataluren (PTC) | | Descriptor: | 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | | Deposit date: | 2021-05-06 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
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7ERA
 | | Crystal structure of human Biliverdin IX-beta reductase B with Olsalazine Sodium (OSS) | | Descriptor: | 5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | | Deposit date: | 2021-05-06 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
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6MVD
 | | Crystal structure of Lecithin:cholesterol acyltransferase (LCAT) in complex with isopropyl dodec-11-enylfluorophosphonate (IDFP) and a small molecule activator | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile, NICKEL (II) ION, ... | | Authors: | Manthei, K.A, Chang, L, Tesmer, J.J.G. | | Deposit date: | 2018-10-25 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Molecular basis for activation of lecithin:cholesterol acyltransferase by a compound that increases HDL cholesterol.
Elife, 7, 2018
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