2HBU
 
 | | Crystal structure of HIF prolyl hydroxylase EGLN-1 in complex with a biologically active inhibitor | | Descriptor: | Egl nine homolog 1, FE (II) ION, N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE | | Authors: | Evdokimov, A.G, Walter, R.L, Mekel, M, Pokross, M.E, Kawamoto, R, Boyer, A. | | Deposit date: | 2006-06-14 | | Release date: | 2006-06-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of HIF prolyl hydroxylase in complex with a biologically active inhibitor
To be Published
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2HC1
 | | Engineered catalytic domain of protein tyrosine phosphatase HPTPbeta. | | Descriptor: | ACETATE ION, CHLORIDE ION, Receptor-type tyrosine-protein phosphatase beta | | Authors: | Evdokimov, A.G, Pokross, M, Walter, R, Mekel, M. | | Deposit date: | 2006-06-14 | | Release date: | 2006-06-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery.
Acta Crystallogr.,Sect.D, 62, 2006
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2HBT
 | | Crystal structure of HIF prolyl hydroxylase EGLN-1 in complex with a biologically active inhibitor | | Descriptor: | Egl nine homolog 1, FE (II) ION, N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE | | Authors: | Evdokimov, A.G, Walter, R.L, Mekel, M, Pokross, M.E, Kawamoto, R, Boyer, A. | | Deposit date: | 2006-06-14 | | Release date: | 2006-06-27 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of HIF prolyl hydroxylase in complex with a biologically active inhibitor
To be Published
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2HC2
 | | Engineered protein tyrosine phosphatase beta catalytic domain | | Descriptor: | MAGNESIUM ION, Receptor-type tyrosine-protein phosphatase beta, SODIUM ION | | Authors: | Evdokimov, A.G, Pokross, M, Walter, R, Mekel, M. | | Deposit date: | 2006-06-15 | | Release date: | 2006-06-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery.
Acta Crystallogr.,Sect.D, 62, 2006
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2GG8
 | | Novel bacterial methionine aminopeptidase inhibitors | | Descriptor: | COBALT (II) ION, METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE, Methionine aminopeptidase, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | | Deposit date: | 2006-03-23 | | Release date: | 2006-06-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors.
Proteins, 66, 2007
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2GG5
 | | Novel bacterial methionine aminopeptidase inhibitors | | Descriptor: | 5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE, COBALT (II) ION, Methionine aminopeptidase, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | | Deposit date: | 2006-03-23 | | Release date: | 2006-06-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors.
Proteins, 66, 2007
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6M94
 | | Monophosphorylated pSer33 b-Catenin peptide bound to b-TrCP/Skp1 Complex | | Descriptor: | Catenin beta-1, DIMETHYL SULFOXIDE, F-box/WD repeat-containing protein 1A, ... | | Authors: | Simonetta, K.R, Clifton, M.C, Walter, R.L, Ranieri, G.M, Carter, J.J. | | Deposit date: | 2018-08-22 | | Release date: | 2019-04-03 | | Last modified: | 2019-04-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Prospective discovery of small molecule enhancers of an E3 ligase-substrate interaction.
Nat Commun, 10, 2019
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6M93
 | | Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-1933 ternary complex | | Descriptor: | 2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide, Catenin beta-1, F-box/WD repeat-containing protein 1A, ... | | Authors: | Simonetta, K.R, Clifton, M.C, Walter, R.L, Ranieri, G.M, Lee, S.J. | | Deposit date: | 2018-08-22 | | Release date: | 2019-04-03 | | Last modified: | 2019-04-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Prospective discovery of small molecule enhancers of an E3 ligase-substrate interaction.
Nat Commun, 10, 2019
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6M92
 | | Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-2663 ternary complex | | Descriptor: | 3-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid, Catenin beta-1, F-box/WD repeat-containing protein 1A, ... | | Authors: | Simonetta, K.R, Clifton, M.C, Walter, R.L, Ranieri, G.M, Carter, J.J, Lee, S.J. | | Deposit date: | 2018-08-22 | | Release date: | 2019-04-03 | | Last modified: | 2020-01-15 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Prospective discovery of small molecule enhancers of an E3 ligase-substrate interaction.
Nat Commun, 10, 2019
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2GG0
 | | Novel bacterial methionine aminopeptidase inhibitors | | Descriptor: | COBALT (II) ION, METHYL N-{(2S,3R)-3-AMINO-2-HYDROXY-3-[4-(TRIFLUOROMETHYL)PHENYL]PROPANOYL}ALANYLGLYCINATE, Methionine aminopeptidase, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | | Deposit date: | 2006-03-23 | | Release date: | 2006-06-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors.
Proteins, 66, 2007
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2GGB
 | | Novel bacterial methionine aminopeptidase inhibitors | | Descriptor: | COBALT (II) ION, METHYL N-[(2S,3R)-3-AMINO-2-HYDROXYHEPTANOYL]-L-SERYL-L-LEUCINATE, Methionine aminopeptidase, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | | Deposit date: | 2006-03-23 | | Release date: | 2006-06-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors.
Proteins, 66, 2007
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6M90
 | | Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-2776 ternary complex | | Descriptor: | 2-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid, Catenin beta-1, F-box/WD repeat-containing protein 1A, ... | | Authors: | Simonetta, K.R, Clifton, M.C, Walter, R.L, Ranieri, G.M, Carter, J.J. | | Deposit date: | 2018-08-22 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Prospective discovery of small molecule enhancers of an E3 ligase-substrate interaction.
Nat Commun, 10, 2019
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6M91
 | | Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-103094 ternary complex | | Descriptor: | 3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid, CHLORIDE ION, Catenin beta-1, ... | | Authors: | Simonetta, K.R, Clifton, M.C, Walter, R.L, Ranieri, G.M, Carter, J.J. | | Deposit date: | 2018-08-22 | | Release date: | 2019-04-03 | | Last modified: | 2019-04-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Prospective discovery of small molecule enhancers of an E3 ligase-substrate interaction.
Nat Commun, 10, 2019
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3D9A
 | | High Resolution Crystal Structure Structure of HyHel10 Fab Complexed to Hen Egg Lysozyme | | Descriptor: | Heavy Chain of HyHel10 Antibody Fragment (Fab), Light Chain of HyHel10 Antibody Fragment (Fab), Lysozyme C | | Authors: | DeSantis, M.E, Li, M, Shanmuganathan, A, Acchione, M, Walter, R, Wlodawer, A, Smith-Gill, S. | | Deposit date: | 2008-05-27 | | Release date: | 2008-06-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Light chain somatic mutations change thermodynamics of binding and water coordination in the HyHEL-10 family of antibodies.
Mol.Immunol., 47, 2009
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2H03
 | | Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors | | Descriptor: | (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M, Gray, J.L, Peters, K.G, Maier, M.B, Amarasinghe, K.D, Clark, C.M, Nichols, R. | | Deposit date: | 2006-05-13 | | Release date: | 2006-06-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design and synthesis of potent, non-peptidic inhibitors of HPTPbeta.
Bioorg.Med.Chem.Lett., 16, 2006
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2H02
 | | Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors | | Descriptor: | Protein tyrosine phosphatase, receptor type, B,, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M, Gray, J.L, Peters, K.G, Maier, M.B, Amarasinghe, K.D, Clark, C.M, Nichols, R. | | Deposit date: | 2006-05-13 | | Release date: | 2006-06-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and synthesis of potent, non-peptidic inhibitors of HPTPbeta.
Bioorg.Med.Chem.Lett., 16, 2006
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2H04
 | | Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors | | Descriptor: | Protein tyrosine phosphatase, receptor type, B,, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M, Gray, J.L, Peters, K.G, Maier, M.B, Amarasinghe, K.D, Clark, C.M, Nichols, R. | | Deposit date: | 2006-05-13 | | Release date: | 2006-06-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and synthesis of potent, non-peptidic inhibitors of HPTPbeta.
Bioorg.Med.Chem.Lett., 16, 2006
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1OS1
 | | Structure of Phosphoenolpyruvate Carboxykinase complexed with ATP,Mg, Ca and pyruvate. | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Sudom, A, Walters, R, Pastushok, L, Goldie, D, Prasad, L, Delbaere, L.T, Goldie, H. | | Deposit date: | 2003-03-18 | | Release date: | 2003-09-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mechanisms of activation of phosphoenolpyruvate carboxykinase from Escherichia coli by Ca2+ and of desensitization by trypsin.
J.BACTERIOL., 185, 2003
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3IGV
 | | Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydro-pyridinone inhibitor | | Descriptor: | N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | | Deposit date: | 2009-07-28 | | Release date: | 2009-12-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 5,5'- and 6,6'-dialkyl-5,6-dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 19, 2009
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3GYN
 | | Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydropyridinone inhibitor | | Descriptor: | N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | | Deposit date: | 2009-04-04 | | Release date: | 2009-12-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | 5,5'- and 6,6'-dialkyl-5,6-dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 19, 2009
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3H2L
 | | Crystal structure of HCV NS5B polymerase in complex with a novel bicyclic dihydro-pyridinone inhibitor | | Descriptor: | N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, NS5B polymerase | | Authors: | Han, Q, Showalter, R.E, Zhou, Q, Kissinger, C.R. | | Deposit date: | 2009-04-14 | | Release date: | 2009-12-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 19, 2009
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3CWJ
 | | Crystal structure of hcv ns5b polymerase with a novel pyridazinone inhibitor | | Descriptor: | N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | | Deposit date: | 2008-04-21 | | Release date: | 2009-04-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase
Bioorg.Med.Chem.Lett., 18, 2008
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3CO9
 | | Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor | | Descriptor: | N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7 -yl}methanesulfonamide, RNA-directed RNA polymerase | | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | | Deposit date: | 2008-03-27 | | Release date: | 2009-02-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 18, 2008
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3CDE
 | | Crystal structure of HCV NS5B polymerase with a novel Pyridazinone inhibitor | | Descriptor: | N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | | Deposit date: | 2008-02-26 | | Release date: | 2009-03-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 3: Further optimization of the 2-, 6-, and 7'-substituents and initial pharmacokinetic assessments.
Bioorg.Med.Chem.Lett., 18, 2008
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3BR9
 | | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | | Descriptor: | (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide, RNA-directed RNA polymerase | | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | | Deposit date: | 2007-12-21 | | Release date: | 2008-12-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine.
Bioorg.Med.Chem.Lett., 18, 2008
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