4Q42
 
 | | Crystal structure of Schistosoma mansoni arginase in complex with L-ornithine | | Descriptor: | Arginase, GLYCEROL, L-ornithine, ... | | Authors: | Hai, Y, Edwards, J.E, Van Zandt, M.C, Hoffmann, K.F, Christianson, D.W. | | Deposit date: | 2014-04-12 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.051 Å) | | Cite: | Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis.
Biochemistry, 53, 2014
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7NBM
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the bisubstrate-like inhibitor (33) | | Descriptor: | (E)-3-((5,6-dihydro-2H,4H-thiazolo[5,4,3-ij]quinolin-2-ylidene)amino)-2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methylpropan-1-one, Nicotinamide N-methyltransferase | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2021-01-27 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.691 Å) | | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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7NBQ
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (4) | | Descriptor: | 2-methyl-1,2,6,7-tetrahydro-3H,5H-pyrido[3,2,1-ij]quinazolin-3-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2021-01-27 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.479 Å) | | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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6CQ0
 | | TBK1 in Complex with Dimethyl Amino Analog of Amlexanox | | Descriptor: | 2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 | | Authors: | Beyett, T.S, Tesmer, J.J.G. | | Deposit date: | 2018-03-14 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity.
Bioorg. Med. Chem., 26, 2018
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3PEQ
 | | PPARd complexed with a phenoxyacetic acid partial agonist | | Descriptor: | IODIDE ION, Peroxisome proliferator-activated receptor delta, [(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid, ... | | Authors: | Lambert, M.H, Evans, K.A, Shearer, B.G, Wisnoski, D.D, Shi, D, Jin, J, Rivero, R.A, Sparks, S.M, Winegar, D.A, Billin, A.N, Britt, C, Way, J.M, Leesnitzer, L.M, Merrihew, R.V. | | Deposit date: | 2010-10-27 | | Release date: | 2011-10-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Phenoxyacetic acid PPARd partial agonists for the treatment of type 2 diabetes: synthesis, optimization, and in vivo efficacy
Bioorg.Med.Chem.Lett., 21, 2011
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5FED
 | | EGFR kinase domain in complex with a covalent aminobenzimidazole inhibitor. | | Descriptor: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | | Authors: | DiDonato, M, Spraggon, G. | | Deposit date: | 2015-12-16 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.651 Å) | | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
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5H4V
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8WIU
 | | Bromodomain and Extra-terminal Domain (BET) BRD4 | | Descriptor: | 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine, Isoform C of Bromodomain-containing protein 4 | | Authors: | Cao, D, Zhiyan, D, Xiong, B. | | Deposit date: | 2023-09-25 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of a brain-permeable bromodomain and extra terminal domain (BET) inhibitor with selectivity for BD1 for the treatment of multiple sclerosis.
Eur.J.Med.Chem., 265, 2023
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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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6DBK
 | | Tyk2 with compound 8 | | Descriptor: | 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-29 | | Last modified: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (2 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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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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5VFD
 | | Diazabicyclooctenone ETX2514 bound to Class D beta lactamase OXA-24 from A. baumannii | | Descriptor: | (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide, (2S,5R)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide, Beta-lactamase, ... | | Authors: | Olivier, N.B, Lahiri, S. | | Deposit date: | 2017-04-07 | | Release date: | 2017-06-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | ETX2514 is a broad-spectrum beta-lactamase inhibitor for the treatment of drug-resistant Gram-negative bacteria including Acinetobacter baumannii.
Nat Microbiol, 2, 2017
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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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4PNZ
 | | Human dipeptidyl peptidase IV/CD26 in complex with the long-acting inhibitor Omarigliptin (MK-3102) | | Descriptor: | (2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G, Yan, Y. | | Deposit date: | 2014-02-22 | | Release date: | 2014-04-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Omarigliptin (MK-3102): A Novel Long-Acting DPP-4 Inhibitor for Once-Weekly Treatment of Type 2 Diabetes.
J.Med.Chem., 57, 2014
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3OKI
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4Q3U
 | | Crystal structure of Schistosoma mansoni arginase in complex with inhibitor nor-NOHA | | Descriptor: | Arginase, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Hai, Y, Edwards, J.E, Van Zandt, M.C, Hoffmann, K.F, Christianson, D.W. | | Deposit date: | 2014-04-12 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis.
Biochemistry, 53, 2014
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3Q2G
 | | Adamts1 in complex with a novel N-hydroxyformamide inhibitors | | 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 (2.3 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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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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7BKG
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (2) | | Descriptor: | 5,6-dihydro-2-imino-2H,4H-thiazolo(5,4,3-IJ)quinoline, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2021-01-15 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.326 Å) | | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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7BLE
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (3) | | Descriptor: | 3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2021-01-18 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.809 Å) | | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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7VTV
 | | Crystal structure of PDE8A catalytic domain in complex with 15 | | Descriptor: | 2-chloro-9-(3-(2,2-difluoroethoxy)-5-(difluoromethoxy)benzyl)-9H-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | | Authors: | Wu, X.-N, Zhou, Q, Huang, Y.-D, Li, Z, Wu, Y, Luo, H.-B. | | Deposit date: | 2021-10-31 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia
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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