3Q2H
 
 | | Adamts1 in complex with N-hydroxyformamide inhibitors of ADAM-TS4 | | Descriptor: | A disintegrin and metalloproteinase with thrombospondin motifs 1, CADMIUM ION, MAGNESIUM ION, ... | | Authors: | Gerhardt, S, Hargreaves, D. | | Deposit date: | 2010-12-20 | | Release date: | 2011-03-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | The design and synthesis of novel N-hydroxyformamide inhibitors of ADAM-TS4 for the treatment of osteoarthritis
Bioorg.Med.Chem.Lett., 21, 2011
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6BNR
 | | Carbonmonoxy hemoglobin in complex with the antisickling agent 5-methoxy-2-(pyridin-2-ylmethoxy)benzaldehyde (INN310) | | Descriptor: | 2-[(4-methoxy-2-methylphenoxy)methyl]pyridine, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Pagare, P.P, Musayev, F.N, Safo, M.K. | | Deposit date: | 2017-11-17 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Rational design of pyridyl derivatives of vanillin for the treatment of sickle cell disease.
Bioorg. Med. Chem., 26, 2018
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6GCQ
 | | Trypanosoma brucei PTR1 in complex with inhibitor 2b (F192) | | Descriptor: | 6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2018-04-18 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
J.Med.Chem., 62, 2019
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3OKI
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7K0V
 | | Crystal structure of bRaf in complex with inhibitor GNE-0749 | | Descriptor: | CHLORIDE ION, N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea, Non-specific serine/threonine protein kinase | | Authors: | Yin, J, Eigenbrot, C.E, Wang, W. | | Deposit date: | 2020-09-06 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3 H )-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.
J.Med.Chem., 64, 2021
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6DEP
 | | Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide sulfometuron methyl | | Descriptor: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, Acetolactate synthase, ... | | Authors: | Garcia, M.D, Guddat, L.W. | | Deposit date: | 2018-05-12 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.149 Å) | | Cite: | Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DEL
 | | Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide chlorimuron ethyl | | Descriptor: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, (3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate, 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER, ... | | Authors: | Garcia, M.D, Guddat, L.W. | | Deposit date: | 2018-05-12 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.119 Å) | | Cite: | Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DES
 | | Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide propoxycarbazone | | Descriptor: | 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, Acetolactate synthase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Garcia, M.D, Guddat, L.W. | | Deposit date: | 2018-05-12 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.402 Å) | | Cite: | Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DBM
 | | Tyk2 with compound 23 | | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-29 | | Last modified: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (2.368 Å) | | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
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7KID
 | | PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 72 | | Descriptor: | (1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol, 1,2-ETHANEDIOL, Methylosome protein 50, ... | | Authors: | Palte, R.L. | | Deposit date: | 2020-10-23 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Discovery of Two Novel Classes of 5,5-Bicyclic Nucleoside-Derived PRMT5 Inhibitors for the Treatment of Cancer.
J.Med.Chem., 64, 2021
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7KIC
 | | PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 34 | | Descriptor: | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol, 1,2-ETHANEDIOL, Methylosome protein 50, ... | | Authors: | Palte, R.L. | | Deposit date: | 2020-10-23 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | The Discovery of Two Novel Classes of 5,5-Bicyclic Nucleoside-Derived PRMT5 Inhibitors for the Treatment of Cancer.
J.Med.Chem., 64, 2021
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7KIB
 | | PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4 | | Descriptor: | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Palte, R.L, Hayes, R.P. | | Deposit date: | 2020-10-23 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | The Discovery of Two Novel Classes of 5,5-Bicyclic Nucleoside-Derived PRMT5 Inhibitors for the Treatment of Cancer.
J.Med.Chem., 64, 2021
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6AOI
 | | Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF, and 5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine (TRC-2528) | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine, ... | | Authors: | Thomas, S.B, Li, Y, Chen, Z, Lu, H. | | Deposit date: | 2017-08-16 | | Release date: | 2018-08-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Identification of selective, brain penetrant Toxoplasma gondii dihydrofolate reductase inhibitors for the treatment of toxoplasmosis
To Be Published
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6GCL
 | | Trypanosoma brucei PTR1 in complex with inhibitor 3a (F020) | | Descriptor: | 6-methylsulfonyl-1,3-benzothiazol-2-amine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-04-18 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
J.Med.Chem., 62, 2019
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6GCP
 | | Trypanosoma brucei PTR1 in complex with inhibitor 2d (F186) | | Descriptor: | 6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine, ACETATE ION, GLYCEROL, ... | | Authors: | Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2018-04-18 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
J.Med.Chem., 62, 2019
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6DBN
 | | Jak1 with compound 23 | | Descriptor: | Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-29 | | Last modified: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
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6DEM
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7MCR
 | | Human Apex/Ref1 homodimer formed under oxidative condition | | Descriptor: | DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial, MAGNESIUM ION | | Authors: | Nam, Y.W, Yang, S. | | Deposit date: | 2021-04-02 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Development of Novel Apurinic/Aprymidinic Endonuclease/Redox-factor 1 Inhibitors for the Treatment of Human Melanoma
To Be Published
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7MEV
 | | Human Apex/Ref1 monomer with C138A mutation | | Descriptor: | DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial, GLYCEROL, ... | | Authors: | Nam, Y.W, Yang, S. | | Deposit date: | 2021-04-07 | | Release date: | 2022-04-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Development of Novel Apurinic/Aprymidinic Endonuclease/Redox-factor 1 Inhibitors for the Treatment of Human Melanoma
To Be Published
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6DEK
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6DER
 | | Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide metosulam | | Descriptor: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, Acetolactate synthase, ... | | Authors: | Garcia, M.D, Guddat, L.W. | | Deposit date: | 2018-05-12 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.126 Å) | | Cite: | Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DEN
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4FOC
 | | Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 2 | | Descriptor: | ALK tyrosine kinase receptor, methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate | | Authors: | Whittington, D.A, Epstein, L.F, Chen, H. | | Deposit date: | 2012-06-20 | | Release date: | 2012-07-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Discovery and Optimization of a Novel Class of Potent, Selective, and Orally Bioavailable Anaplastic Lymphoma Kinase (ALK) Inhibitors with Potential Utility for the Treatment of Cancer.
J.Med.Chem., 55, 2012
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4FOD
 | | Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 36 | | Descriptor: | 4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide, ALK tyrosine kinase receptor, GLYCEROL | | Authors: | Whittington, D.A, Epstein, L.F, Chen, H. | | Deposit date: | 2012-06-20 | | Release date: | 2012-07-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Discovery and Optimization of a Novel Class of Potent, Selective, and Orally Bioavailable Anaplastic Lymphoma Kinase (ALK) Inhibitors with Potential Utility for the Treatment of Cancer.
J.Med.Chem., 55, 2012
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4FRK
 | | Crystal structure of BACE1 in complex with aminooxazoline xanthene 11a | | Descriptor: | (4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2012-06-26 | | Release date: | 2012-09-12 | | Last modified: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease.
J.Med.Chem., 55, 2012
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