6M11
 
 | | Crystal structure of Rnase L in complex with Sunitinib | | Descriptor: | 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADENOSINE, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide, PHOSPHATE ION, ... | | Authors: | Tang, J, Huang, H. | | Deposit date: | 2020-02-24 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Sunitinib inhibits RNase L by destabilizing its active dimer conformation.
Biochem.J., 477, 2020
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6M12
 | | Crystal Structure of Rnase L in complex with SU11652 | | Descriptor: | 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE, PHOSPHATE ION, Ribonuclease L, ... | | Authors: | Tang, J, Huang, H. | | Deposit date: | 2020-02-24 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Sunitinib inhibits RNase L by destabilizing its active dimer conformation.
Biochem.J., 477, 2020
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6M13
 | | Crystal structure of Rnase L in complex with Toceranib | | Descriptor: | 5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide, PHOSPHATE ION, Ribonuclease L, ... | | Authors: | Tang, J, Huang, H. | | Deposit date: | 2020-02-24 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Sunitinib inhibits RNase L by destabilizing its active dimer conformation.
Biochem.J., 477, 2020
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7DG6
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6B2E
 | | Structure of full length human AMPK (a2b2g1) in complex with a small molecule activator SC4. | | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-2, 5'-AMP-activated protein kinase subunit beta-2, 5'-AMP-activated protein kinase subunit gamma-1, ... | | Authors: | Ngoei, K.R.W, Langendorf, C.G, Ling, N.X.Y, Hoque, A, Johnson, S, Camerino, M.C, Walker, S.R, Bozikis, Y.E, Dite, T.A, Ovens, A.J, Smiles, W.J, Jacobs, R, Huang, H, Parker, M.W, Scott, J.W, Rider, M.H, Kemp, B.E, Foitzik, R.C, Baell, J.B, Oakhill, J.S. | | Deposit date: | 2017-09-19 | | Release date: | 2018-04-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Structural Determinants for Small-Molecule Activation of Skeletal Muscle AMPK alpha 2 beta 2 gamma 1 by the Glucose Importagog SC4.
Cell Chem Biol, 25, 2018
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6B1U
 | | Structure of full-length human AMPK (a2b1g1) in complex with a small molecule activator SC4 | | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-2, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ... | | Authors: | Ngoei, K.R.W, Langendorf, C.G, Ling, N.X.Y, Hoque, A, Johnson, S, Camerino, M.C, Walker, S.R, Bozikis, Y.E, Dite, T.A, Ovens, A.J, Smiles, W.J, Jacobs, R, Huang, H, Parker, M.W, Scott, J.W, Rider, M.H, Kemp, B.E, Foitzik, R.C, Baell, J.B, Oakhill, J.S. | | Deposit date: | 2017-09-19 | | Release date: | 2018-04-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Structural Determinants for Small-Molecule Activation of Skeletal Muscle AMPK alpha 2 beta 2 gamma 1 by the Glucose Importagog SC4.
Cell Chem Biol, 25, 2018
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6LOJ
 | | The complex structure of IpaH9.8-LRR and hGBP1 | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Guanylate-binding protein 1, Invasion plasmid antigen | | Authors: | Ye, Y, Huang, H. | | Deposit date: | 2020-01-06 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.72 Å) | | Cite: | Substrate-binding destabilizes the hydrophobic cluster to relieve the autoinhibition of bacterial ubiquitin ligase IpaH9.8.
Commun Biol, 3, 2020
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6LOL
 | | The crystal structure of full length IpaH9.8 | | Descriptor: | E3 ubiquitin-protein ligase ipaH9.8 | | Authors: | Ye, Y, Huang, H. | | Deposit date: | 2020-01-06 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Substrate-binding destabilizes the hydrophobic cluster to relieve the autoinhibition of bacterial ubiquitin ligase IpaH9.8.
Commun Biol, 3, 2020
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7FA3
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4N4V
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4N3R
 | | Co-crystal structure of tankyrase 1 with compound 2 (5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide) | | Descriptor: | 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-10-07 | | Release date: | 2013-12-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
ACS Med Chem Lett, 4, 2013
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4N4T
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4HGT
 | | Crystal structure of ck1d with compound 13 | | Descriptor: | 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform delta | | Authors: | Huang, X. | | Deposit date: | 2012-10-08 | | Release date: | 2012-11-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
ACS Med Chem Lett, 3, 2012
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4HGL
 | | Crystal structure of ck1g3 with compound 1 | | Descriptor: | 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform gamma-3, SULFATE ION | | Authors: | Huang, X. | | Deposit date: | 2012-10-08 | | Release date: | 2012-11-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
ACS Med Chem Lett, 3, 2012
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4KCN
 | | Structure of neuronal nitric oxide synthase heme domain in complex with N-(3-(((3-fluorophenethyl)amino)methyl)phenyl)thiophene-2-carboximidamide | | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-04-24 | | Release date: | 2014-02-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
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4EUX
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(5-(((3R,4R)-4-((6-amino-4-methylpyridin-2-yl)methyl)pyrrolidin-3-yl)oxy)pentyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2012-04-25 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
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4KCR
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-(3-(((3-fluorophenethyl)amino)methyl)phenyl)thiophene-2-carboximidamide | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-04-24 | | Release date: | 2014-02-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
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4KCM
 | | Structure of neuronal nitric oxide synthase heme domain in complex with N-(4-(2-(ethyl(3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, BROMIDE ION, N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-04-24 | | Release date: | 2014-02-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.074 Å) | | Cite: | Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
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4KCQ
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-(4-(2-(ethyl(3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-04-24 | | Release date: | 2014-02-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
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4KCO
 | | Structure of neuronal nitric oxide synthase heme domain in complex with N-(3-((ethyl(3-fluorophenethyl)amino)methyl)phenyl)thiophene-2-carboximidamide | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, BROMIDE ION, N-[3-({ethyl[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-04-24 | | Release date: | 2014-02-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
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3BEA
 | | cFMS tyrosine kinase (tie2 KID) in complex with a pyrimidinopyridone inhibitor | | Descriptor: | 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, Macrophage colony-stimulating factor 1 receptor, SULFATE ION | | Authors: | Schubert, C. | | Deposit date: | 2007-11-16 | | Release date: | 2008-07-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Design and synthesis of a pyrido[2,3-d]pyrimidin-5-one class of anti-inflammatory FMS inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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4IMT
 | | Structure of rat neuronal nitric oxide synthase in complex with 6,6'-((4-(3-aminopropyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(4-methylpyridin-2-amine) | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine), ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-01-03 | | Release date: | 2013-04-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-guided design of selective inhibitors of neuronal nitric oxide synthase.
J.Med.Chem., 56, 2013
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4IMW
 | | Structure of rat neuronal nitric oxide synthase in complex with 3,5-bis(2-(6-amino-4-methylpyridin-2-yl)ethyl)benzonitrile | | Descriptor: | 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-01-03 | | Release date: | 2013-04-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-guided design of selective inhibitors of neuronal nitric oxide synthase.
J.Med.Chem., 56, 2013
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4IMS
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6,6'-((5-(3-aminopropyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(4-methylpyridin-2-amine) | | Descriptor: | 6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine), ACETATE ION, CHLORIDE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-01-03 | | Release date: | 2013-04-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-guided design of selective inhibitors of neuronal nitric oxide synthase.
J.Med.Chem., 56, 2013
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3DPK
 | | cFMS tyrosine kinase in complex with a pyridopyrimidinone inhibitor | | Descriptor: | 8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylethyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, Macrophage colony-stimulating factor 1 receptor, Fibroblast growth factor receptor 1, ... | | Authors: | Schubert, C. | | Deposit date: | 2008-07-08 | | Release date: | 2009-02-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pyrido[2,3-d]pyrimidin-5-ones: a novel class of antiinflammatory macrophage colony-stimulating factor-1 receptor inhibitors
J.Med.Chem., 52, 2009
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