4DTK
 
 | | Novel and selective pan-PIM kinase inhibitor | | Descriptor: | (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2012-02-21 | | Release date: | 2012-07-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Discovery of novel benzylidene-1,3-thiazolidine-2,4-diones as potent and selective inhibitors of the PIM-1, PIM-2, and PIM-3 protein kinases.
Bioorg.Med.Chem.Lett., 22, 2012
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1RKB
 | | The structure of adrenal gland protein AD-004 | | Descriptor: | LITHIUM ION, Protein AD-004, SULFATE ION | | Authors: | Ren, H, Liang, Y, Bennett, M, Su, X.D. | | Deposit date: | 2003-11-21 | | Release date: | 2005-01-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The crystal structure of human adenylate kinase 6: An adenylate kinase localized to the cell nucleus
Proc.Natl.Acad.Sci.Usa, 102, 2005
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1EKB
 | | THE SERINE PROTEASE DOMAIN OF ENTEROPEPTIDASE BOUND TO INHIBITOR VAL-ASP-ASP-ASP-ASP-LYS-CHLOROMETHANE | | Descriptor: | ENTEROPEPTIDASE, VAL-ASP-ASP-ASP-ASP-LYK PEPTIDE, ZINC ION | | Authors: | Fuetterer, K, Lu, D, Sadler, J.E, Waksman, G. | | Deposit date: | 1999-05-02 | | Release date: | 1999-10-14 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of enteropeptidase light chain complexed with an analog of the trypsinogen activation peptide.
J.Mol.Biol., 292, 1999
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5ECE
 | | Tankyrase 1 with Phthalazinone 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, ACETATE ION, ... | | Authors: | Kazmirski, S.L, Johannes, J, Read, J.A, Howard, T, Larsen, N.A, Ferguson, A.D. | | Deposit date: | 2015-10-20 | | Release date: | 2015-11-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
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5EBT
 | | Tankyrase 1 with Phthalazinone 2 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one, Tankyrase-1, ... | | Authors: | Kazmirski, S.L, Johannes, J. | | Deposit date: | 2015-10-19 | | Release date: | 2016-03-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
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6P3P
 | | Crystal structure of Mcl-1 in complex with compound 65 | | Descriptor: | Induced myeloid leukemia cell differentiation protein Mcl-1, methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate | | Authors: | Toms, A.V, Follows, B. | | Deposit date: | 2019-05-24 | | Release date: | 2019-07-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of novel biaryl sulfonamide based Mcl-1 inhibitors.
Bioorg.Med.Chem.Lett., 29, 2019
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3C7T
 | | Crystal structure of the ecdysone phosphate phosphatase, EPPase, from Bombix mori in complex with tungstate | | Descriptor: | CHLORIDE ION, Ecdysteroid-phosphate phosphatase, IODIDE ION, ... | | Authors: | Chen, Y, Carpino, N, Nassar, N. | | Deposit date: | 2008-02-08 | | Release date: | 2009-03-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural and functional characterization of the c-terminal domain of the ecdysteroid phosphate phosphatase from Bombyx mori reveals a new enzymatic activity.
Biochemistry, 47, 2008
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3D1M
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2YEX
 | | Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | | Descriptor: | 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A. | | Deposit date: | 2011-03-31 | | Release date: | 2012-03-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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2YER
 | | Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | | Descriptor: | 1,2-ETHANEDIOL, 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A, Otterbein, L. | | Deposit date: | 2011-03-30 | | Release date: | 2012-03-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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6FBL
 | | NMR Solution Structure of MINA-1(254-334) | | Descriptor: | MINA-1 | | Authors: | Michel, E, Allain, F. | | Deposit date: | 2017-12-19 | | Release date: | 2019-01-30 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | MINA-1 and WAGO-4 are part of regulatory network coordinating germ cell death and RNAi in C. elegans.
Cell Death Differ., 26, 2019
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6FS1
 | | MCL1 in complex with an indole acid ligand | | Descriptor: | 1,2-ETHANEDIOL, 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Kasmirski, S, Hargreaves, D. | | Deposit date: | 2018-02-18 | | Release date: | 2018-12-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Nat Commun, 9, 2018
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5V9P
 | | Crystal structure of pyrrolidine amide inhibitor [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone (compound 35) in complex with KDM5A | | Descriptor: | Lysine-specific demethylase 5A, NICKEL (II) ION, SULFATE ION, ... | | Authors: | Kiefer, J.R, Liang, J, Vinogradova, M. | | Deposit date: | 2017-03-23 | | Release date: | 2017-05-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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6UML
 | | Structural Basis for Thalidomide Teratogenicity Revealed by the Cereblon-DDB1-SALL4-Pomalidomide Complex | | Descriptor: | DNA damage-binding protein 1, Protein cereblon, S-Pomalidomide, ... | | Authors: | Clayton, T.L, Matyskiela, M.E, Pagarigan, B.E, Tran, E.T, Chamberlain, P.P. | | Deposit date: | 2019-10-09 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.58 Å) | | Cite: | Crystal structure of the SALL4-pomalidomide-cereblon-DDB1 complex.
Nat.Struct.Mol.Biol., 27, 2020
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2IBB
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2IBG
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2KW0
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5OOG
 | | Human biliverdin IX beta reductase: NADP/Phloxine B ternary complex | | Descriptor: | Flavin reductase (NADPH), GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Manso, J.A, Pereira, P.J.B. | | Deposit date: | 2017-08-07 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | In silicoand crystallographic studies identify key structural features of biliverdin IX beta reductase inhibitors having nanomolar potency.
J. Biol. Chem., 293, 2018
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5OOH
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4O0Z
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4O10
 | | Structural and Biochemical Analyses of the Catalysis and Potency Impact of Inhibitor Phosphoribosylation by Human Nicotinamide Phosphoribosyltransferase | | Descriptor: | 1,2-ETHANEDIOL, N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Oh, A, Wang, W. | | Deposit date: | 2013-12-14 | | Release date: | 2014-06-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural and biochemical analyses of the catalysis and potency impact of inhibitor phosphoribosylation by human nicotinamide phosphoribosyltransferase.
Chembiochem, 15, 2014
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4O12
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4NLD
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with BMS-791325 also known as (1aR,12bS)-8-cyclohexyl-n-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide and 2-(4-fluorophenyl)-n-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide | | Descriptor: | (1aR,12bS)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide, 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase, ... | | Authors: | Sheriff, S. | | Deposit date: | 2013-11-14 | | Release date: | 2014-03-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery and Preclinical Characterization of the Cyclopropylindolobenzazepine BMS-791325, A Potent Allosteric Inhibitor of the Hepatitis C Virus NS5B Polymerase.
J.Med.Chem., 57, 2014
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5MZI
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | | Descriptor: | 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Rowland, P. | | Deposit date: | 2017-01-31 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
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5MZC
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