6B3W
 
 | | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | | Descriptor: | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit,Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | | Deposit date: | 2017-09-25 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).
J. Med. Chem., 61, 2018
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2LIG
 | | THREE-DIMENSIONAL STRUCTURES OF THE LIGAND-BINDING DOMAIN OF THE BACTERIAL ASPARTATE RECEPTOR WITH AND WITHOUT A LIGAND | | Descriptor: | 1,10-PHENANTHROLINE, ASPARTATE RECEPTOR, ASPARTIC ACID, ... | | Authors: | Kim, S.-H, Yeh, J.I, Prive, G.G, Milburn, M, Scott, W, Koshland Junior, D.E. | | Deposit date: | 1995-04-18 | | Release date: | 1995-09-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Three-dimensional structures of the ligand-binding domain of the bacterial aspartate receptor with and without a ligand.
Science, 254, 1991
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3C43
 | | Human dipeptidyl peptidase IV/CD26 in complex with a flouroolefin inhibitor | | Descriptor: | (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-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, Edmondson, S.D, Weber, A.E. | | Deposit date: | 2008-01-29 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fluoroolefins as amide bond mimics in dipeptidyl peptidase IV inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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5W6E
 | | PDE1b complexed with compound 3S | | Descriptor: | 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2017-06-16 | | Release date: | 2018-05-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Potent and Selective Periphery-Restricted Quinazoline Inhibitors of the Cyclic Nucleotide Phosphodiesterase PDE1.
J. Med. Chem., 61, 2018
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3C45
 | | Human dipeptidyl peptidase IV/CD26 in complex with a fluoroolefin inhibitor | | Descriptor: | (2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-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, Edmondson, S.D, Weber, A.E. | | Deposit date: | 2008-01-29 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Fluoroolefins as amide bond mimics in dipeptidyl peptidase IV inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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8UVK
 | | CosR DNA bound form II | | Descriptor: | DI(HYDROXYETHYL)ETHER, DNA (5'-D(*AP*AP*TP*TP*AP*AP*GP*AP*TP*AP*TP*TP*AP*TP*TP*AP*AP*CP*CP*AP*A)-3'), DNA (5'-D(*TP*TP*GP*GP*TP*TP*AP*AP*TP*AP*AP*TP*AP*TP*CP*TP*TP*AP*AP*TP*T)-3'), ... | | Authors: | Zhang, Z. | | Deposit date: | 2023-11-03 | | Release date: | 2024-01-31 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structural basis of DNA recognition of the Campylobacter jejuni CosR regulator.
Mbio, 15, 2024
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8UVX
 | | CosR DNA bound form I | | Descriptor: | DNA (5'-D(*AP*TP*AP*TP*CP*TP*TP*AP*AP*TP*TP*TP*TP*GP*GP*TP*TP*AP*AP*TP*A)-3'), DNA (5'-D(*TP*AP*TP*TP*AP*AP*CP*CP*AP*AP*AP*AP*TP*TP*AP*AP*GP*AP*TP*AP*T)-3'), DNA-binding response regulator | | Authors: | Zhang, Z. | | Deposit date: | 2023-11-05 | | Release date: | 2024-01-31 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis of DNA recognition of the Campylobacter jejuni CosR regulator.
Mbio, 15, 2024
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8UUZ
 | | Campylobacter jejuni CosR apo form | | Descriptor: | DNA-binding response regulator | | Authors: | Zhang, Z. | | Deposit date: | 2023-11-02 | | Release date: | 2024-01-31 | | Last modified: | 2024-04-03 | | Method: | ELECTRON MICROSCOPY (3.77 Å) | | Cite: | Structural basis of DNA recognition of the Campylobacter jejuni CosR regulator.
Mbio, 15, 2024
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3TL5
 | | Discovery of GDC-0980: a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor for the Treatment of Cancer | | Descriptor: | (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Wiesmann, C. | | Deposit date: | 2011-08-29 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.788 Å) | | Cite: | Discovery of a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor (GDC-0980) for the Treatment of Cancer.
J.Med.Chem., 54, 2011
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6BAX
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1H4A
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1HK0
 | | Human GammaD Crystallin Structure at 1.25 A Resolution | | Descriptor: | Gamma-crystallin D | | Authors: | Basak, A.K, Slingsby, C. | | Deposit date: | 2003-03-05 | | Release date: | 2003-05-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | High-Resolution X-Ray Crystal Structures of Human Gammad Crystallin (1.25A) and the R58H Mutant (1.15A) Associated with Aculeiform Cataract
J.Mol.Biol., 328, 2003
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3KFT
 | | Crystal structure of Pentaerythritol Tetranitrate Reductase complex with 1,4,5,6-tetrahydro NADH | | Descriptor: | FLAVIN MONONUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Pentaerythritol tetranitrate reductase | | Authors: | Pudney, C.R, Levy, C.W, Leys, D, Scrutton, N.S. | | Deposit date: | 2009-10-28 | | Release date: | 2010-02-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Evidence to support the hypothesis that promoting vibrations enhance the rate of an enzyme catalyzed H-tunneling reaction.
J.Am.Chem.Soc., 131, 2009
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2LAO
 | | THREE-DIMENSIONAL STRUCTURES OF THE PERIPLASMIC LYSINE-, ARGININE-, ORNITHINE-BINDING PROTEIN WITH AND WITHOUT A LIGAND | | Descriptor: | LYSINE, ARGININE, ORNITHINE-BINDING PROTEIN | | Authors: | Kim, S.-H, Oh, B.-H, Kang, C.-H. | | Deposit date: | 1993-02-25 | | Release date: | 1994-06-22 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Three-dimensional structures of the periplasmic lysine/arginine/ornithine-binding protein with and without a ligand.
J.Biol.Chem., 268, 1993
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6FR2
 | | Soluble epoxide hydrolase in complex with LK864 | | Descriptor: | 1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | | Authors: | Kramer, J.S, Pogoryelov, D, Krasavin, M, Proschak, E. | | Deposit date: | 2018-02-15 | | Release date: | 2018-09-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.262 Å) | | Cite: | Discovery of polar spirocyclic orally bioavailable urea inhibitors of soluble epoxide hydrolase.
Bioorg. Chem., 80, 2018
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1WAT
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1WAS
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4L7T
 | | B. fragilis NanU | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, NanU sialic acid binding protein, ... | | Authors: | Rafferty, J.B, Phansopa, C, Stafford, G.P. | | Deposit date: | 2013-06-14 | | Release date: | 2014-01-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Structural and functional characterization of NanU, a novel high-affinity sialic acid-inducible binding protein of oral and gut-dwelling Bacteroidetes species.
Biochem.J., 458, 2014
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2R14
 | | Structure of morphinone reductase in complex with tetrahydroNAD | | Descriptor: | 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FLAVIN MONONUCLEOTIDE, Morphinone reductase | | Authors: | Costello, C.L, Scrutton, N.S, Leys, D. | | Deposit date: | 2007-08-22 | | Release date: | 2008-07-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Mutagenesis of morphinone reductase induces multiple reactive configurations and identifies potential ambiguity in kinetic analysis of enzyme tunneling mechanisms.
J.Am.Chem.Soc., 129, 2007
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8W0S
 | | Human EBP complexed with compound 3a | | Descriptor: | 1-methyl-8-[(oxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione, 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | | Authors: | Sun, D, Masureel, M. | | Deposit date: | 2024-02-14 | | Release date: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Discovery and Optimization of Selective Brain-Penetrant EBP Inhibitors that Enhance Oligodendrocyte Formation.
J.Med.Chem., 67, 2024
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8W0R
 | | Human EBP complexed with compound 1 | | Descriptor: | 1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1H)-one, 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | | Authors: | Sun, D, Masureel, M. | | Deposit date: | 2024-02-14 | | Release date: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Discovery and Optimization of Selective Brain-Penetrant EBP Inhibitors that Enhance Oligodendrocyte Formation.
J.Med.Chem., 67, 2024
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8X61
 | | Cryo-EM structure of ATP-bound FtsE(E163Q)X | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cell division ATP-binding protein FtsE, Cell division protein FtsX | | Authors: | Zhang, Z.Y, Chen, Y.T. | | Deposit date: | 2023-11-20 | | Release date: | 2024-05-08 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | Structure and activity of the septal peptidoglycan hydrolysis machinery crucial for bacterial cell division.
Plos Biol., 22, 2024
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8Y3X
 | | Cell divisome sPG hydrolysis machinery FtsEX-EnvC | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cell division ATP-binding protein FtsE, Cell division protein FtsX, ... | | Authors: | Zhang, Z, Dong, H, Chen, Y. | | Deposit date: | 2024-01-29 | | Release date: | 2024-05-08 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.11 Å) | | Cite: | Structure and activity of the septal peptidoglycan hydrolysis machinery crucial for bacterial cell division.
Plos Biol., 22, 2024
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3DBS
 | | Structure of PI3K gamma in complex with GDC0941 | | Descriptor: | 2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-yl-thieno[3,2-d]pyrimidine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Wiesmann, C, Ultsch, M. | | Deposit date: | 2008-06-02 | | Release date: | 2008-06-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The identification of 2-(1H-indazol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine (GDC-0941) as a potent, selective, orally bioavailable inhibitor of class I PI3 kinase for the treatment of cancer
J.Med.Chem., 51, 2008
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7BR8
 | | Epstein-Barr virus, C5 penton vertex, CATC absent. | | Descriptor: | Major capsid protein, Small capsomere-interacting protein, Triplex capsid protein 1, ... | | Authors: | Li, Z, Yu, X. | | Deposit date: | 2020-03-26 | | Release date: | 2020-09-30 | | Last modified: | 2020-10-14 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | CryoEM structure of the tegumented capsid of Epstein-Barr virus.
Cell Res., 30, 2020
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