2EW7
| Crystal Structure of Helicobacter Pylori peptide deformylase | Descriptor: | COBALT (II) ION, peptide deformylase | Authors: | Cai, J. | Deposit date: | 2005-11-02 | Release date: | 2006-10-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation Protein Sci., 15, 2006
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2EW6
| Structure of Helicobacter Pylori peptide deformylase in complex with inhibitor | Descriptor: | (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE, COBALT (II) ION, peptide deformylase | Authors: | Cai, J. | Deposit date: | 2005-11-02 | Release date: | 2006-10-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation Protein Sci., 15, 2006
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2EW5
| Structure of Helicobacter Pylori peptide deformylase in complex with inhibitor | Descriptor: | 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE, COBALT (II) ION, peptide deformylase | Authors: | Cai, J. | Deposit date: | 2005-11-02 | Release date: | 2006-10-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation Protein Sci., 15, 2006
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2LKK
| Human L-FABP in complex with oleate | Descriptor: | Fatty acid-binding protein, liver, OLEIC ACID | Authors: | Cai, J, Luecke, C, Chen, Z, Qiao, Y, Klimtchuk, E.S, Hamilton, J.A. | Deposit date: | 2011-10-13 | Release date: | 2012-06-20 | Last modified: | 2013-01-23 | Method: | SOLUTION NMR | Cite: | Solution structure and backbone dynamics of human liver fatty acid binding protein: fatty acid binding revisited. Biophys.J., 102, 2012
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8HLG
| Crystal structure of MoaE | Descriptor: | Molybdenum cofactor biosynthesis protein D/E, SULFATE ION | Authors: | Cai, J, Zhao, Y. | Deposit date: | 2022-11-30 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | MoaE Is Involved in Response to Oxidative Stress in Deinococcus radiodurans. Int J Mol Sci, 24, 2023
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2L68
| Solution Structure of Human Holo L-FABP | Descriptor: | Fatty acid-binding protein, liver | Authors: | Cai, J, Luecke, C, Chen, Z, Qiao, Y, Klimtchuk, E.S, Hamilton, J.A. | Deposit date: | 2010-11-17 | Release date: | 2011-11-23 | Last modified: | 2013-02-20 | Method: | SOLUTION NMR | Cite: | Solution structure and backbone dynamics of human liver fatty acid binding protein: fatty acid binding revisited. Biophys.J., 102, 2012
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2L67
| Solution Structure of Human Apo L-FABP | Descriptor: | Fatty acid-binding protein, liver | Authors: | Cai, J, Luecke, C, Chen, Z, Qiao, Y, Klimtchuk, E.S, Hamilton, J.A. | Deposit date: | 2010-11-17 | Release date: | 2011-11-23 | Last modified: | 2013-02-20 | Method: | SOLUTION NMR | Cite: | Solution structure and backbone dynamics of human liver fatty acid binding protein: fatty acid binding revisited. Biophys.J., 102, 2012
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3BJC
| Crystal structure of the PDE5A catalytic domain in complex with a novel inhibitor | Descriptor: | 5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Chen, G, Wang, H, Howard, R, Cai, J, Wan, Y, Ke, H. | Deposit date: | 2007-12-03 | Release date: | 2008-04-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An insight into the pharmacophores of phosphodiesterase-5 inhibitors from synthetic and crystal structural studies BIOCHEM.PHARM., 75, 2008
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3ECN
| Crystal structure of PDE8A catalytic domain in complex with IBMX | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | Authors: | Wang, H, Yan, Z, Yang, S, Cai, J, Robinson, H, Ke, H. | Deposit date: | 2008-09-01 | Release date: | 2008-11-25 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Kinetic and structural studies of phosphodiesterase-8A and implication on the inhibitor selectivity Biochemistry, 47, 2008
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3ECM
| Crystal structure of the unliganded PDE8A catalytic domain | Descriptor: | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ZINC ION | Authors: | Wang, H, Yan, Z, Yang, S, Cai, J, Robinson, H, Ke, H. | Deposit date: | 2008-09-01 | Release date: | 2008-11-25 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Kinetic and structural studies of phosphodiesterase-8A and implication on the inhibitor selectivity Biochemistry, 47, 2008
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3GLR
| Crystal Structure of human SIRT3 with acetyl-lysine AceCS2 peptide | Descriptor: | Acetyl-coenzyme A synthetase 2-like, mitochondrial, BICARBONATE ION, ... | Authors: | Jin, L, Wei, W, Jiang, Y, Peng, H, Cai, J, Mao, C, Dai, H, Bemis, J.E, Jirousek, M.R, Milne, J.C, Westphal, C.H, Perni, R.B. | Deposit date: | 2009-03-12 | Release date: | 2009-06-16 | Last modified: | 2019-07-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structures of Human SIRT3 Displaying Substrate-induced Conformational Changes. J.Biol.Chem., 284, 2009
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3GLT
| Crystal Structure of Human SIRT3 with ADPR bound to the AceCS2 peptide containing a thioacetyl lysine | Descriptor: | Acetyl-coenzyme A synthetase 2-like, mitochondrial, CARBONATE ION, ... | Authors: | Jin, L, Wei, W, Jiang, Y, Peng, H, Cai, J, Mao, C, Dai, H, Bemis, J.E, Jirousek, M.R, Milne, J.C, Westphal, C.H, Perni, R.B. | Deposit date: | 2009-03-12 | Release date: | 2009-06-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structures of Human SIRT3 Displaying Substrate-induced Conformational Changes. J.Biol.Chem., 284, 2009
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3GLU
| Crystal Structure of Human SIRT3 with AceCS2 peptide | Descriptor: | Acetyl-coenzyme A synthetase 2-like, mitochondrial, NAD-dependent deacetylase sirtuin-3, ... | Authors: | Jin, L, Wei, W, Jiang, Y, Peng, H, Cai, J, Mao, C, Dai, H, Bemis, J.E, Jirousek, M.R, Milne, J.C, Westphal, C.H, Perni, R.B. | Deposit date: | 2009-03-12 | Release date: | 2009-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structures of Human SIRT3 Displaying Substrate-induced Conformational Changes. J.Biol.Chem., 284, 2009
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3GLS
| Crystal Structure of Human SIRT3 | Descriptor: | NAD-dependent deacetylase sirtuin-3, mitochondrial, SULFATE ION, ... | Authors: | Jin, L, Wei, W, Jiang, Y, Peng, H, Cai, J, Mao, C, Dai, H, Bemis, J.E, Jirousek, M.R, Milne, J.C, Westphal, C.H, Perni, R.B. | Deposit date: | 2009-03-12 | Release date: | 2009-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal Structures of Human SIRT3 Displaying Substrate-induced Conformational Changes. J.Biol.Chem., 284, 2009
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2H40
| Crystal structure of the catalytic domain of unliganded PDE5 | Descriptor: | MAGNESIUM ION, ZINC ION, cGMP-specific 3',5'-cyclic phosphodiesterase | Authors: | Wang, H, Liu, Y, Huai, Q, Cai, J, Zoraghi, R, Francis, S.H, Corbin, J.D, Robinson, H, Xin, Z, Lin, G, Ke, H. | Deposit date: | 2006-05-23 | Release date: | 2006-06-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Multiple Conformations of Phosphodiesterase-5: Implications for enzyme function and drug development J.Biol.Chem., 281, 2006
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3N4C
| 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors | Descriptor: | (E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine, Cathepsin S, DIMETHYL SULFOXIDE, ... | Authors: | Fradera, X, Uitdehaag, J.C.M, van Zeeland, M. | Deposit date: | 2010-05-21 | Release date: | 2011-04-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3OVX
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3OVZ
| Cathepsin K in complex with a covalent inhibitor with a ketoamide warhead | Descriptor: | Cathepsin K, N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide, SULFATE ION | Authors: | Fradera, X, van Zeeland, M, Uitdehaag, J.C.M. | Deposit date: | 2010-09-17 | Release date: | 2010-12-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3N3G
| 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important | Descriptor: | (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine, 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile, Cathepsin S, ... | Authors: | Fradera, X, Uitdehaag, J.C.M, van Zeeland, M. | Deposit date: | 2010-05-20 | Release date: | 2010-07-14 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important. Bioorg.Med.Chem.Lett., 20, 2010
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6NE7
| Structure of G810A mutant of RET protein tyrosine kinase domain. | Descriptor: | ADENOSINE MONOPHOSPHATE, FORMIC ACID, Proto-oncogene tyrosine-protein kinase receptor Ret | Authors: | Terzyan, S.S, Shen, T, Wu, J, Mooers, B.H.M. | Deposit date: | 2018-12-17 | Release date: | 2019-06-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structural basis of resistance of mutant RET protein-tyrosine kinase to its inhibitors nintedanib and vandetanib. J.Biol.Chem., 294, 2019
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6NEC
| STRUCTURE OF RET PROTEIN TYROSINE KINASE DOMAIN IN COMPLEX WITH NINTEDANIB | Descriptor: | FORMIC ACID, Proto-oncogene tyrosine-protein kinase receptor Ret, methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate | Authors: | Terzyan, S.S, Shen, T, Wu, J, Mooers, B.H.M. | Deposit date: | 2018-12-17 | Release date: | 2019-06-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structural basis of resistance of mutant RET protein-tyrosine kinase to its inhibitors nintedanib and vandetanib. J.Biol.Chem., 294, 2019
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6NJA
| Structure of WT RET protein tyrosine kinase domain at 1.92A resolution. | Descriptor: | ADENINE, FORMIC ACID, Proto-oncogene tyrosine-protein kinase receptor Ret | Authors: | Terzyan, S.S, Shen, T, Wu, J, Mooers, B.H.M. | Deposit date: | 2019-01-02 | Release date: | 2019-06-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural basis of resistance of mutant RET protein-tyrosine kinase to its inhibitors nintedanib and vandetanib. J.Biol.Chem., 294, 2019
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6X3P
| Co-structure of BTK kinase domain with L-005298385 inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, ... | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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6X3N
| Co-structure of BTK kinase domain with L-005085737 inhibitor | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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6X3O
| Co-structure of BTK kinase domain with L-005191930 inhibitor | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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