6VNG
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![BU of 6vng by Molmil](/molmil-images/mine/6vng) | JAK2 JH1 in complex with PN2-118 | Descriptor: | N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VNH
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![BU of 6vnh by Molmil](/molmil-images/mine/6vnh) | JAK2 JH1 in complex with PN2-123 | Descriptor: | N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VNF
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![BU of 6vnf by Molmil](/molmil-images/mine/6vnf) | JAK2 JH1 in complex with MA9-086 | Descriptor: | N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VN8
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![BU of 6vn8 by Molmil](/molmil-images/mine/6vn8) | JAK2 JH1 in complex with baricitinib | Descriptor: | Baricitinib, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VNJ
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![BU of 6vnj by Molmil](/molmil-images/mine/6vnj) | JAK2 JH1 in complex with PN4-014 | Descriptor: | 3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VNM
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![BU of 6vnm by Molmil](/molmil-images/mine/6vnm) | JAK2 JH1 in complex with SY5-103 | Descriptor: | 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VNI
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![BU of 6vni by Molmil](/molmil-images/mine/6vni) | JAK2 JH1 in complex with PN3-115 | Descriptor: | 2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VNL
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![BU of 6vnl by Molmil](/molmil-images/mine/6vnl) | JAK2 JH1 in complex with SG3-179 | Descriptor: | 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VNK
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![BU of 6vnk by Molmil](/molmil-images/mine/6vnk) | JAK2 JH1 in complex with PN4-073 | Descriptor: | (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VS3
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![BU of 6vs3 by Molmil](/molmil-images/mine/6vs3) | JAK2 JH1 in complex with BL2-057 | Descriptor: | (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-02-10 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VSN
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![BU of 6vsn by Molmil](/molmil-images/mine/6vsn) | JAK2 JH1 in complex with BL2-110 | Descriptor: | (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-02-11 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6JZ5
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![BU of 6jz5 by Molmil](/molmil-images/mine/6jz5) | |
6JZ8
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![BU of 6jz8 by Molmil](/molmil-images/mine/6jz8) | b-glucuronidase from Ruminococcus gnavus in complex with D-glucaro 1,5-lactone | Descriptor: | (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-oxane-2-carboxylic acid, Beta-glucuronidase | Authors: | Dashnyam, P, Lin, H.Y. | Deposit date: | 2019-04-30 | Release date: | 2020-06-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.583 Å) | Cite: | Substituent Position of Iminocyclitols Determines the Potency and Selectivity for Gut Microbial Xenobiotic-Reactivating Enzymes. J.Med.Chem., 63, 2020
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6W4Z
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![BU of 6w4z by Molmil](/molmil-images/mine/6w4z) | Galectin-8N terminal domain in complex with Methyl 3-O-[3-O-benzyloxy]-malonyl-beta-D-galactopyranoside | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Galectin-8, ... | Authors: | Patel, B, Kishor, C, Blanchard, H. | Deposit date: | 2020-03-12 | Release date: | 2020-09-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Rational Design and Synthesis of Methyl-beta-d-galactomalonyl Phenyl Esters as Potent Galectin-8 N Antagonists. J.Med.Chem., 63, 2020
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1MZC
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![BU of 1mzc by Molmil](/molmil-images/mine/1mzc) | Co-Crystal Structure Of Human Farnesyltransferase With Farnesyldiphosphate and Inhibitor Compound 33a | Descriptor: | 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRILE, FARNESYL DIPHOSPHATE, Protein Farnesyltransferase alpha Subunit, ... | Authors: | deSolms, S.J, Ciccarone, T.M, MacTough, S.C, Shaw, A.W, Buser, C.A, Ellis-Hutchings, M, Fernandes, C, Hamilton, K.A, Huber, H.E, Kohl, N.E, Lobell, R.B, Robinson, R.G, Tsou, N.N, Walsh, E.S, Graham, S.L, Beese, L.S, Taylor, J.S. | Deposit date: | 2002-10-07 | Release date: | 2003-07-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Dual Protein Farnesyltransferase-Geranylgeranyltransferase-I Inhibitors as Potential Cancer Chemotherapeutic Agents. J.Med.Chem., 46, 2003
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8QQ4
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![BU of 8qq4 by Molmil](/molmil-images/mine/8qq4) | LTA4 hydrolase in complex with compound 6(R) | Descriptor: | (2R)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2023-10-03 | Release date: | 2023-12-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase. J.Med.Chem., 66, 2023
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8QPN
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![BU of 8qpn by Molmil](/molmil-images/mine/8qpn) | LTA4 hydrolase in complex with compound 6(S) | Descriptor: | (2S)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2023-10-02 | Release date: | 2023-12-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase. J.Med.Chem., 66, 2023
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8QOW
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![BU of 8qow by Molmil](/molmil-images/mine/8qow) | LTA4 hydrolase in complex with compound 2(S) | Descriptor: | (2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2023-09-29 | Release date: | 2023-12-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase. J.Med.Chem., 66, 2023
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6VIW
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![BU of 6viw by Molmil](/molmil-images/mine/6viw) | BRD4_Bromodomain1 complex with pyrrolopyridone compound 18 | Descriptor: | 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | Deposit date: | 2020-01-14 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.429 Å) | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J.Med.Chem., 63, 2020
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3W4I
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![BU of 3w4i by Molmil](/molmil-images/mine/3w4i) | Crystal Structure of human DAAO in complex with coumpound 8 | Descriptor: | D-amino-acid oxidase, FLAVIN-ADENINE DINUCLEOTIDE, pyridine-2,3-diol | Authors: | Hondo, T, Warizaya, M, Niimi, T, Namatame, I, Yamaguchi, T, Nakanishi, K, Hamajima, T, Harada, K, Sakashita, H, Matsumoto, Y, Orita, M, Watanabe, T, Takeuchi, M. | Deposit date: | 2013-01-09 | Release date: | 2013-05-29 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 4-Hydroxypyridazin-3(2H)-one Derivatives as Novel d-Amino Acid Oxidase Inhibitors. J.Med.Chem., 56, 2013
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7MR9
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![BU of 7mr9 by Molmil](/molmil-images/mine/7mr9) | |
7MRA
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![BU of 7mra by Molmil](/molmil-images/mine/7mra) | |
7MRB
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![BU of 7mrb by Molmil](/molmil-images/mine/7mrb) | |
7PFY
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![BU of 7pfy by Molmil](/molmil-images/mine/7pfy) | |
7PG1
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![BU of 7pg1 by Molmil](/molmil-images/mine/7pg1) | |