6IHW
 
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4ZK5
 | | MAP4K4 in complex with inhibitor GNE-495 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide, MAGNESIUM ION, ... | | Authors: | Harris, S.F, Wu, P, Coons, M. | | Deposit date: | 2015-04-29 | | Release date: | 2015-09-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Structure-Based Design of GNE-495, a Potent and Selective MAP4K4 Inhibitor with Efficacy in Retinal Angiogenesis.
Acs Med.Chem.Lett., 6, 2015
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5I3V
 | | Crystal structure of BACE1 in complex with aminoquinoline compound 1 | | Descriptor: | (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
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5I3X
 | | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
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5I3W
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5I3Y
 | | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 | | Descriptor: | Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
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5JSG
 | | Crystal structure of Spindlin1 bound to compound EML405 | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Spindlin-1, ... | | Authors: | Su, X, Li, H. | | Deposit date: | 2016-05-08 | | Release date: | 2017-05-10 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Developing Spindlin1 small-molecule inhibitors by using protein microarrays
Nat. Chem. Biol., 13, 2017
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5JSJ
 | | Crystal structure of Spindlin1 bound to compound EML631 | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Spindlin-1, ... | | Authors: | Su, X, Li, H. | | Deposit date: | 2016-05-08 | | Release date: | 2017-05-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.348 Å) | | Cite: | Developing Spindlin1 small-molecule inhibitors by using protein microarrays
Nat. Chem. Biol., 13, 2017
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3RVI
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2A4Q
 | | HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound. | | Descriptor: | (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, NS3 protease/helicase', ... | | Authors: | Chen, K.X, Njoroge, F.G, Prongay, A, Pichardo, J, Madison, V, Girijavallabhan, V. | | Deposit date: | 2005-06-29 | | Release date: | 2006-07-04 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005
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5Y1Y
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2KEM
 | | Extended structure of citidine deaminase domain of APOBEC3G | | Descriptor: | DNA dC->dU-editing enzyme APOBEC-3G, ZINC ION | | Authors: | Harjes, E, Gross, P.J, Chen, K, Lu, Y, Shindo, K, Nowarski, R, Gross, J.D, Kotler, M, Harris, R.S, Matsuo, H. | | Deposit date: | 2009-01-30 | | Release date: | 2009-06-02 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | An extended structure of the APOBEC3G catalytic domain suggests a unique holoenzyme model
J.Mol.Biol., 389, 2009
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4RLV
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4RLY
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3SIE
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, cGMP-specific 3',5'-cyclic phosphodiesterase | | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | | Deposit date: | 2011-06-17 | | Release date: | 2011-08-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
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3SHY
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | | Deposit date: | 2011-06-17 | | Release date: | 2011-08-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.647 Å) | | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
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3SHZ
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | | Deposit date: | 2011-06-17 | | Release date: | 2011-08-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.449 Å) | | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
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4JII
 | | Crystal Structure Of AKR1B10 Complexed With NADP+ And Zopolrestat | | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Zhang, L, Zheng, X, Zhang, H, Zhao, Y, Chen, K, Zhai, J, Hu, X, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-03-06 | | Release date: | 2013-10-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111).
Febs Lett., 587, 2013
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5B73
 | | Crystal structure of human ZMYND8 PHD-Bromo-PWWP domain | | Descriptor: | Protein kinase C-binding protein 1, ZINC ION | | Authors: | Li, H, Li, Y, Zheng, X. | | Deposit date: | 2016-06-03 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | ZMYND8 Reads the Dual Histone Mark H3K4me1-H3K14ac to Antagonize the Expression of Metastasis-Linked Genes
Mol.Cell, 63, 2016
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4JIH
 | | Crystal Structure Of AKR1B10 Complexed With NADP+ And Epalrestat | | Descriptor: | Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid | | Authors: | Zhang, L, Zheng, X, Zhang, H, Zhao, Y, Chen, K, Zhai, J, Hu, X, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-03-06 | | Release date: | 2013-10-23 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111).
Febs Lett., 587, 2013
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4JIR
 | | Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And Epalrestat | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... | | Authors: | Zhang, L, Zheng, X, Zhang, H, Zhao, Y, Chen, K, Zhai, J, Hu, X. | | Deposit date: | 2013-03-06 | | Release date: | 2013-10-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111).
Febs Lett., 587, 2013
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6WSI
 | | Intact cis-2,3-epoxysuccinic acid bound to Isocitrate Lyase-1 from Mycobacterium tuberculosis | | Descriptor: | (2R,3S)-oxirane-2,3-dicarboxylic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Krieger, I.V, Mellott, D, Meek, T.D, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2020-05-01 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.749 Å) | | Cite: | Covalent Inactivation of Mycobacterium tuberculosis Isocitrate Lyase by cis -2,3-Epoxy-Succinic Acid.
Acs Chem.Biol., 16, 2021
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2BX4
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2BX3
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5UYU
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene compound 12 | | Descriptor: | (5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M, Sickmier, E.A. | | Deposit date: | 2017-02-24 | | Release date: | 2017-05-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development of 2-aminooxazoline 3-azaxanthene beta-amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D.
Medchemcomm, 8, 2017
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