5HLS
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![BU of 5hls by Molmil](/molmil-images/mine/5hls) | Crystal structure of the first bromodomain of human BRD4 bound to CPI-0610 | Descriptor: | Bromodomain-containing protein 4, CPI-0610 | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-01-15 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.182 Å) | Cite: | Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials. J.Med.Chem., 59, 2016
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1NZ7
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![BU of 1nz7 by Molmil](/molmil-images/mine/1nz7) | POTENT, SELECTIVE INHIBITORS OF PROTEIN TYROSINE PHOSPHATASE 1B USING A SECOND PHOSPHOTYROSINE BINDING SITE, complexed with compound 19. | Descriptor: | 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AM INO]-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Xin, Z, Oost, T.K, Abad-Zapatero, C, Hajduk, P.J, Pei, Z, Szczepankiewicz, B.G, Hutchins, C.W, Ballaron, S.J, Stashko, M.A, Lubben, T, Trevillyan, J.M, Jirousek, M.R, Liu, G. | Deposit date: | 2003-02-16 | Release date: | 2003-05-20 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Potent, Selective Inhibitors of Protein Tyrosine Phosphatase 1B BIOORG.MED.CHEM.LETT., 13, 2003
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4AF3
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![BU of 4af3 by Molmil](/molmil-images/mine/4af3) | Human Aurora B Kinase in complex with INCENP and VX-680 | Descriptor: | AURORA KINASE B, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE, INNER CENTROMERE PROTEIN | Authors: | Elkins, J.M, Vollmar, M, Wang, J, Picaud, S, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Knapp, S. | Deposit date: | 2012-01-16 | Release date: | 2012-04-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Crystal Structure of Human Aurora B in Complex with Incenp and Vx-680. J.Med.Chem., 55, 2012
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1QD8
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![BU of 1qd8 by Molmil](/molmil-images/mine/1qd8) | COMPLEX OF VANCOMYCIN WITH N-ACETYL GLYCINE | Descriptor: | ACETYLAMINO-ACETIC ACID, CHLORIDE ION, VANCOMYCIN, ... | Authors: | Loll, P.J, Kaplan, J, Selinsky, B, Axelsen, P.H. | Deposit date: | 1999-07-15 | Release date: | 1999-08-16 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Vancomycin Binding to Low-Affinity Ligands: Delineating a Minimum Set of Interactions Necessary for High-Affinity Binding. J.Med.Chem., 42, 1999
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4BCG
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![BU of 4bcg by Molmil](/molmil-images/mine/4bcg) | Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor | Descriptor: | 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile, CYCLIN-DEPENDENT KINASE 9, CYCLIN-T1, ... | Authors: | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | Deposit date: | 2012-10-02 | Release date: | 2013-04-17 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (3.085 Å) | Cite: | Substituted 4-(Thiazol-5-Yl)-2-(Phenylamino)Pyrimidines are Highly Active Cdk9 Inhibitors: Synthesis, X-Ray Crystal Structure, Sar and Anti-Cancer Activities. J.Med.Chem., 56, 2013
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4BCP
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![BU of 4bcp by Molmil](/molmil-images/mine/4bcp) | Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor | Descriptor: | 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ... | Authors: | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | Deposit date: | 2012-10-02 | Release date: | 2013-04-17 | Last modified: | 2013-08-07 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Substituted 4-(Thiazol-5-Yl)-2-(Phenylamino)Pyrimidines are Highly Active Cdk9 Inhibitors: Synthesis, X-Ray Crystal Structure, Sar and Anti-Cancer Activities. J.Med.Chem., 56, 2013
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2ANO
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![BU of 2ano by Molmil](/molmil-images/mine/2ano) | Crystal structure of E.coli dihydrofolate reductase in complex with NADPH and the inhibitor MS-SH08-17 | Descriptor: | 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHYL-BENZENE, Dihydrofolate reductase, MANGANESE (II) ION, ... | Authors: | Summerfield, R.L, Daigle, D.M, Mayer, S, Jackson, S.G, Organ, M, Hughes, D.W, Brown, E.D, Junop, M.S. | Deposit date: | 2005-08-11 | Release date: | 2006-07-25 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | A 2.13 A Structure of E. coli Dihydrofolate Reductase Bound to a Novel Competitive Inhibitor Reveals a New Binding Surface Involving the M20 Loop Region J.Med.Chem., 49, 2006
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5HMZ
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![BU of 5hmz by Molmil](/molmil-images/mine/5hmz) | Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 23 | Descriptor: | 5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-4-methoxy-2-methyl-N-(methylsulfonyl)benzamide, RNA-directed RNA polymerase NS5, ZINC ION | Authors: | Noble, C.G. | Deposit date: | 2016-01-17 | Release date: | 2016-03-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design J.Med.Chem., 59, 2016
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5HMX
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![BU of 5hmx by Molmil](/molmil-images/mine/5hmx) | Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 10 | Descriptor: | 2,2'-(5-(thiophen-2-yl)-1,3-phenylene)diacetic acid, RNA-directed RNA polymerase NS5, ZINC ION | Authors: | Noble, C.G. | Deposit date: | 2016-01-17 | Release date: | 2016-03-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design J.Med.Chem., 59, 2016
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5HMY
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![BU of 5hmy by Molmil](/molmil-images/mine/5hmy) | Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 15 | Descriptor: | 2,2'-(5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-1,3-phenylene)diacetic acid, RNA-directed RNA polymerase NS5, ZINC ION | Authors: | Noble, C.G. | Deposit date: | 2016-01-17 | Release date: | 2016-03-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design. J.Med.Chem., 59, 2016
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6DUM
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![BU of 6dum by Molmil](/molmil-images/mine/6dum) | ALDH1A1 N121S in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g) | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, ... | Authors: | Buchman, C.D, Hurley, T.D. | Deposit date: | 2018-06-21 | Release date: | 2019-05-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy. J.Med.Chem., 61, 2018
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5HMW
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![BU of 5hmw by Molmil](/molmil-images/mine/5hmw) | Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 5 | Descriptor: | 2,2'-biphenyl-3,5-diyldiacetic acid, RNA-directed RNA polymerase NS5, ZINC ION | Authors: | Noble, C.G. | Deposit date: | 2016-01-17 | Release date: | 2016-03-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design J.Med.Chem., 59, 2016
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6R5H
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![BU of 6r5h by Molmil](/molmil-images/mine/6r5h) | Major aspartyl peptidase 1 from C. neoformans | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, ... | Authors: | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | Deposit date: | 2019-03-25 | Release date: | 2021-04-07 | Last modified: | 2021-06-09 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery. J.Med.Chem., 64, 2021
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6R6A
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![BU of 6r6a by Molmil](/molmil-images/mine/6r6a) | Major aspartyl peptidase 1 from C. neoformans | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, Endopeptidase, ... | Authors: | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | Deposit date: | 2019-03-26 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery. J.Med.Chem., 64, 2021
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5I40
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![BU of 5i40 by Molmil](/molmil-images/mine/5i40) | BRD9 in complex with Cpd1 (6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one) | Descriptor: | 1,2-ETHANEDIOL, 6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Bromodomain-containing protein 9, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-11 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.0402 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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5I7Y
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![BU of 5i7y by Molmil](/molmil-images/mine/5i7y) | BRD9 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide) | Descriptor: | 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Bromodomain-containing protein 9 | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.4514 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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4N96
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![BU of 4n96 by Molmil](/molmil-images/mine/4n96) | E. coli sliding clamp in complex with 6-nitroindazole | Descriptor: | 6-NITROINDAZOLE, CALCIUM ION, CHLORIDE ION, ... | Authors: | Yin, Z, Oakley, A.J. | Deposit date: | 2013-10-19 | Release date: | 2013-11-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach. J.Med.Chem., 57, 2014
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4N95
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![BU of 4n95 by Molmil](/molmil-images/mine/4n95) | E. coli sliding clamp in complex with 5-chloroindoline-2,3-dione | Descriptor: | 5-chloro-1H-indole-2,3-dione, CALCIUM ION, CHLORIDE ION, ... | Authors: | Yin, Z, Oakley, A.J. | Deposit date: | 2013-10-19 | Release date: | 2013-11-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach. J.Med.Chem., 57, 2014
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5I7X
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![BU of 5i7x by Molmil](/molmil-images/mine/5i7x) | BRD9 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide) | Descriptor: | Bromodomain-containing protein 9, N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.1752 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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4N98
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![BU of 4n98 by Molmil](/molmil-images/mine/4n98) | |
6PYS
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![BU of 6pys by Molmil](/molmil-images/mine/6pys) | Human PI3Kalpha in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one) | Descriptor: | (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one, GLYCEROL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Lesburg, C.A, Augustin, M.A. | Deposit date: | 2019-07-30 | Release date: | 2019-08-28 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Design of selective PI3K delta inhibitors using an iterative scaffold-hopping workflow. Bioorg.Med.Chem.Lett., 29, 2019
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5JSF
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![BU of 5jsf by Molmil](/molmil-images/mine/5jsf) | Crystal structure of 17beta-hydroxysteroid dehydrogenase 14 S205 variant in complex with NAD. | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2016-05-08 | Release date: | 2016-07-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.842 Å) | Cite: | New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor. J.Med.Chem., 59, 2016
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4N9A
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![BU of 4n9a by Molmil](/molmil-images/mine/4n9a) | E. coli sliding clamp in complex with (R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid | Descriptor: | (1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid, CALCIUM ION, CHLORIDE ION, ... | Authors: | Yin, Z, Oakley, A.J. | Deposit date: | 2013-10-19 | Release date: | 2013-11-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach. J.Med.Chem., 57, 2014
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4N97
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![BU of 4n97 by Molmil](/molmil-images/mine/4n97) | E. coli sliding clamp in complex with 5-nitroindole | Descriptor: | 5-nitro-1H-indole, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Yin, Z, Oakley, A.J. | Deposit date: | 2013-10-19 | Release date: | 2013-11-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach. J.Med.Chem., 57, 2014
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7U30
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![BU of 7u30 by Molmil](/molmil-images/mine/7u30) | PRMT5:MEP50 Complexed with Cyclonucleoside Compound 1 | Descriptor: | (9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol, 1,2-ETHANEDIOL, Methylosome protein 50, ... | Authors: | Palte, R.L. | Deposit date: | 2022-02-25 | Release date: | 2022-06-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design and synthesis of unprecedented 9- and 10-membered cyclonucleosides with PRMT5 inhibitory activity. Bioorg.Med.Chem., 66, 2022
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