1BYR
 
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1BYS
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8G2E
 | | PKM2 bound to compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 3-[(3-aminophenyl)methyl]-5-methyl-7-[methyl(oxidanyl)-$l^{3}-sulfanyl]pyridazino[4,5-b]indol-4-one, MAGNESIUM ION, ... | | Authors: | Stuckey, J.A. | | Deposit date: | 2023-02-03 | | Release date: | 2023-05-17 | | Last modified: | 2023-06-07 | | Method: | X-RAY DIFFRACTION (1.838 Å) | | Cite: | Development of Novel Small-Molecule Activators of Pyruvate Kinase Muscle Isozyme 2, PKM2, to Reduce Photoreceptor Apoptosis.
Pharmaceuticals, 16, 2023
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1YPT
 | | CRYSTAL STRUCTURE OF YERSINIA PROTEIN TYROSINE PHOSPHATASE AT 2.5 ANGSTROMS AND THE COMPLEX WITH TUNGSTATE | | Descriptor: | PROTEIN-TYROSINE PHOSPHATASE YERSINIA (CATALYTIC DOMAIN) | | Authors: | Stuckey, J.A, Schubert, H.L, Fauman, E.B, Zhang, Z.-Y, Dixon, J.E, Saper, M.A. | | Deposit date: | 1994-09-16 | | Release date: | 1994-12-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of Yersinia protein tyrosine phosphatase at 2.5 A and the complex with tungstate.
Nature, 370, 1994
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6XOM
 | | DCN1 bound to 8 | | Descriptor: | (2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide, 1,2-ETHANEDIOL, Lysozyme, ... | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
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6XOL
 | | DCN1 bound to DI-1548 | | Descriptor: | Lysozyme, DCN1-like protein 1 chimera, N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
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6XOP
 | | DCN1 bound to inhibitor 10 | | Descriptor: | Lysozyme, DCN1-like protein 1 chimera, N-[(1S)-1-cyclohexyl-2-{[(2S)-3-(1H-imidazol-1-yl)-2-methylpropanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
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6XON
 | | DCN1 bound to inhibitor 9 | | Descriptor: | (2S)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(dimethylamino)-2-methylbutanamide, Lysozyme DCN1-like protein 1 chimera | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
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6XOO
 | | DCN1 bound to DI-1859 | | Descriptor: | Lysozyme, DCN1-like protein 1 chimera, N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
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6XOQ
 | | DCN1 covalently bound to inhibitor 4 | | Descriptor: | (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide, Lysozyme, DCN1-like protein 1 chimera | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
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6B41
 | | Menin bound to M-525 | | Descriptor: | Menin, methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate, praseodymium triacetate | | Authors: | Stuckey, J.A. | | Deposit date: | 2017-09-25 | | Release date: | 2018-01-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Design of the First-in-Class, Highly Potent Irreversible Inhibitor Targeting the Menin-MLL Protein-Protein Interaction.
Angew. Chem. Int. Ed. Engl., 57, 2018
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6U63
 | | Mcl-1 bound to compound 17 | | Descriptor: | 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Stuckey, J.A. | | Deposit date: | 2019-08-29 | | Release date: | 2020-03-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
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6U65
 | | Mcl-1 bound to compound 19 | | Descriptor: | 1,2-ETHANEDIOL, 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid, ACETATE ION, ... | | Authors: | Stuckey, J.A. | | Deposit date: | 2019-08-29 | | Release date: | 2020-03-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
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6U64
 | | Mcl-1 bound to compound 17 | | Descriptor: | 5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Stuckey, J.A. | | Deposit date: | 2019-08-29 | | Release date: | 2020-03-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
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6U67
 | | Mcl-1 bound to compound 24 | | Descriptor: | 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid, BIPHENYL, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Stuckey, J.A. | | Deposit date: | 2019-08-29 | | Release date: | 2020-03-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
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5SYM
 | | Cocrystal structure of the human acyl protein thioesterase 1 with an isoform-selective inhibitor, ML348 | | Descriptor: | 1,2-ETHANEDIOL, Acyl-protein thioesterase 1, CHLORIDE ION, ... | | Authors: | Stuckey, J.A, Labby, K.J, Meagher, J.L, Won, S.J, Martin, B.R. | | Deposit date: | 2016-08-11 | | Release date: | 2016-10-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Molecular Mechanism for Isoform-Selective Inhibition of Acyl Protein Thioesterases 1 and 2 (APT1 and APT2).
ACS Chem. Biol., 11, 2016
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5SYN
 | | Cocrystal structure of the human acyl protein thioesterase 2 with an isoform-selective inhibitor, ML349 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5lambda~6~-thieno[3,2-c][1]benzothiopyran-5,5(4H)-dione, Acyl-protein thioesterase 2 | | Authors: | Stuckey, J.A, Labby, K.J, Meagher, J.L, Won, S.J, Martin, B.R. | | Deposit date: | 2016-08-11 | | Release date: | 2016-10-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Molecular Mechanism for Isoform-Selective Inhibition of Acyl Protein Thioesterases 1 and 2 (APT1 and APT2).
ACS Chem. Biol., 11, 2016
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5TCC
 | | Complement Factor D inhibited with JH4 | | Descriptor: | (2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide, Complement factor D | | Authors: | Stuckey, J.A. | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.37 Å) | | Cite: | Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors.
ACS Med Chem Lett, 7, 2016
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5TCA
 | | Complement Factor D inhibited with JH3 | | Descriptor: | 1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Complement factor D | | Authors: | Stuckey, J.A. | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors.
ACS Med Chem Lett, 7, 2016
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5VFC
 | | WDR5 bound to inhibitor MM-589 | | Descriptor: | 1,2-ETHANEDIOL, N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide, SULFATE ION, ... | | Authors: | Stuckey, J.A. | | Deposit date: | 2017-04-07 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Discovery of a Highly Potent, Cell-Permeable Macrocyclic Peptidomimetic (MM-589) Targeting the WD Repeat Domain 5 Protein (WDR5)-Mixed Lineage Leukemia (MLL) Protein-Protein Interaction.
J. Med. Chem., 60, 2017
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6E1A
 | | Menin bound to M-89 | | Descriptor: | (1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate, Menin, praseodymium triacetate | | Authors: | Stuckey, J.A. | | Deposit date: | 2018-07-09 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure-Based Discovery of M-89 as a Highly Potent Inhibitor of the Menin-Mixed Lineage Leukemia (Menin-MLL) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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6WNH
 | | Menin bound to inhibitor M-808 | | Descriptor: | Menin, methyl [(1S,2R)-2-{(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-({1-[4-({1-[4-(piperidin-1-yl)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl]ethyl}cyclopentyl]carbamate, praseodymium triacetate | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-04-22 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of M-808 as a Highly Potent, Covalent, Small-Molecule Inhibitor of the Menin-MLL Interaction with StrongIn VivoAntitumor Activity.
J.Med.Chem., 63, 2020
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4YQM
 | | Glutathione S-transferase Omega 1 bound to covalent inhibitor C1-27 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide, Glutathione S-transferase omega-1 | | Authors: | Stuckey, J.A. | | Deposit date: | 2015-03-13 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor.
Nat Commun, 7, 2016
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4YQV
 | | Glutathione S-transferase Omega 1 bound to covalent inhibitor C4-10 | | Descriptor: | 2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide, Glutathione S-transferase omega-1 | | Authors: | Stuckey, J.A. | | Deposit date: | 2015-03-13 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor.
Nat Commun, 7, 2016
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4YQU
 | | Glutathione S-transferase Omega 1 bound to covalent inhibitor C1-31 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Glutathione S-transferase omega-1, N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide | | Authors: | Stuckey, J.A. | | Deposit date: | 2015-03-13 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor.
Nat Commun, 7, 2016
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