6O3I
 
 | | Crystal Structure of Human IDO1 bound to navoximod (NLG-919) | | Descriptor: | Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol | | Authors: | Harris, S.F, Oh, A. | | Deposit date: | 2019-02-26 | | Release date: | 2019-07-17 | | Last modified: | 2019-08-07 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Discovery of Clinical Candidate (1R,4r)-4-((R)-2-((S)-6-Fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl)cyclohexan-1-ol (Navoximod), a Potent and Selective Inhibitor of Indoleamine 2,3-Dioxygenase 1.
J.Med.Chem., 62, 2019
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5CEO
 | | DLK in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile | | Descriptor: | 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | HARRIS, S.F, YIN, J. | | Deposit date: | 2015-07-07 | | Release date: | 2015-10-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
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5CEN
 | | Crystal structure of DLK (kinase domain) | | Descriptor: | Mitogen-activated protein kinase kinase kinase 12 | | Authors: | HARRIS, S.F, YIN, J. | | Deposit date: | 2015-07-07 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
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5CEP
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5CEQ
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6VBN
 | | Crystal Structure of hTDO2 bound to inhibitor GNE1 | | Descriptor: | 1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase | | Authors: | Harris, S.F, Oh, A. | | Deposit date: | 2019-12-19 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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6W4G
 | | Hepatitis C virus polymerase NS5B with RO inhibitor for SAR studies | | Descriptor: | 5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile, NS5B | | Authors: | Harris, S.F. | | Deposit date: | 2020-03-10 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Identification of Noncompetitive Protein-Ligand Interactions for Structural Optimization.
J.Chem.Inf.Model., 60, 2020
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5DFV
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5DFW
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7T99
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4OBP
 | | MAP4K4 in complex with inhibitor (compound 29), 6-(2-FLUOROPYRIDIN-4-YL)PYRIDO[3,2-D]PYRIMIDIN-4-AMINE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine, MAGNESIUM ION, ... | | Authors: | Harris, S.F, Wu, P. | | Deposit date: | 2014-01-07 | | Release date: | 2014-04-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
J.Med.Chem., 57, 2014
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5CVL
 | | WDR48 (UAF-1), residues 2-580 | | Descriptor: | GOLD ION, PHOSPHATE ION, WD repeat-containing protein 48 | | Authors: | HARRIS, S.F, YIN, J. | | Deposit date: | 2015-07-27 | | Release date: | 2015-10-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Insights into WD-Repeat 48 Activation of Ubiquitin-Specific Protease 46.
Structure, 23, 2015
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4OBQ
 | | MAP4K4 in complex with inhibitor (compound 31), N-[3-(4-AMINOQUINAZOLIN-6-YL)-5-FLUOROPHENYL]-2-(PYRROLIDIN-1-YL)ACETAMIDE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Mitogen-activated protein kinase kinase kinase kinase 4, ... | | Authors: | Harris, S.F, Wu, P, Coons, M. | | Deposit date: | 2014-01-07 | | Release date: | 2014-04-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
J.Med.Chem., 57, 2014
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5CVO
 | | WDR48:USP46~ubiquitin ternary complex | | Descriptor: | Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 46, WD repeat-containing protein 48, ... | | Authors: | Harris, S.F, Yin, J. | | Deposit date: | 2015-07-27 | | Release date: | 2015-10-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.885 Å) | | Cite: | Structural Insights into WD-Repeat 48 Activation of Ubiquitin-Specific Protease 46.
Structure, 23, 2015
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5CVN
 | | WDR48 (2-580):USP46~ubiquitin ternary complex | | Descriptor: | Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 46, WD repeat-containing protein 48, ... | | Authors: | Harris, S.F, Yin, J. | | Deposit date: | 2015-07-27 | | Release date: | 2015-10-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.36 Å) | | Cite: | Structural Insights into WD-Repeat 48 Activation of Ubiquitin-Specific Protease 46.
Structure, 23, 2015
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7T98
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7T97
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5CVM
 | | USP46~ubiquitin BEA covalent complex | | Descriptor: | Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 46, ZINC ION | | Authors: | Harris, S.F, Yin, J. | | Deposit date: | 2015-07-27 | | Release date: | 2015-10-07 | | Last modified: | 2015-11-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Insights into WD-Repeat 48 Activation of Ubiquitin-Specific Protease 46.
Structure, 23, 2015
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4OBO
 | | MAP4K4 in complex with inhibitor (compound 22), 6-(3-CHLOROPHENYL)QUINAZOLIN-4-AMINE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(3-chlorophenyl)quinazolin-4-amine, Mitogen-activated protein kinase kinase kinase kinase 4, ... | | Authors: | Harris, S.F, Wu, P, Coons, M. | | Deposit date: | 2014-01-07 | | Release date: | 2014-04-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
J.Med.Chem., 57, 2014
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2GFS
 | | P38 Kinase Crystal Structure in complex with RO3201195 | | Descriptor: | Mitogen-Activated Protein Kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE | | Authors: | Harris, S.F, Bertrand, J, Villasenor, A. | | Deposit date: | 2006-03-23 | | Release date: | 2006-04-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.752 Å) | | Cite: | Discovery of S-[5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2,3-dihydroxypropoxy)phenyl]-methanone (RO3201195), and Orally Bioavailable and Highly Selective Inhibitor of p38 Map Kinase
J.Med.Chem., 49, 2006
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2GIR
 | | Hepatitis C virus RNA-dependent RNA polymerase NS5B with NNI-1 inhibitor | | Descriptor: | 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID, RNA-directed RNA polymerase | | Authors: | Harris, S.F. | | Deposit date: | 2006-03-29 | | Release date: | 2007-04-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Selection and characterization of replicon variants dually resistant to thumb- and palm-binding nonnucleoside polymerase inhibitors of the hepatitis C virus.
J.Virol., 80, 2006
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2GIQ
 | | Hepatitis C virus RNA-dependent RNA polymerase NS5B with NNI-2 inhibitor | | Descriptor: | 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE, RNA-directed RNA polymerase | | Authors: | Harris, S.F. | | Deposit date: | 2006-03-29 | | Release date: | 2007-04-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Selection and characterization of replicon variants dually resistant to thumb- and palm-binding nonnucleoside polymerase inhibitors of the hepatitis C virus.
J.Virol., 80, 2006
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2KVN
 | | Phi29 E-loop hairpin | | Descriptor: | RNA (5'-R(*GP*GP*UP*GP*AP*UP*UP*GP*AP*GP*UP*UP*CP*AP*CP*CP*A)-3') | | Authors: | Harris, S.M, Schroeder, S.J. | | Deposit date: | 2010-03-19 | | Release date: | 2010-07-07 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Nuclear magnetic resonance structure of the prohead RNA E-loop hairpin.
Biochemistry, 49, 2010
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3H5S
 | | Hepatitis C virus polymerase NS5B with saccharin inhibitor | | Descriptor: | (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one, RNA-directed RNA polymerase | | Authors: | Harris, S.F, Wong, A. | | Deposit date: | 2009-04-22 | | Release date: | 2009-09-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides
Bioorg.Med.Chem.Lett., 19, 2009
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3H59
 | | Hepatitis C virus polymerase NS5B with thiazine inhibitor 2 | | Descriptor: | N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | | Authors: | Harris, S.F, Ghate, M. | | Deposit date: | 2009-04-21 | | Release date: | 2009-09-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Non-nucleoside inhibitors of HCV polymerase NS5B. Part 3: synthesis and optimization studies of benzothiazine-substituted tetramic acids
Bioorg.Med.Chem.Lett., 19, 2009
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