3SP7
 
 | | Crystal Structure of Bcl-xL bound to BM903 | | Descriptor: | 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid, ACETATE ION, Bcl-2-like protein 1, ... | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2011-07-01 | | Release date: | 2012-07-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-based design of a new class of potent Bcl-2/Bcl-xL inhibitors
To be Published
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3SW4
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3SPF
 | | Crystal Structure of Bcl-xL bound to BM501 | | Descriptor: | 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide, Bcl-2-like protein 1, GLYCEROL | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2011-07-01 | | Release date: | 2012-06-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design of Bcl-2 and Bcl-xL Inhibitors with Subnanomolar Binding Affinities Based upon a New Scaffold.
J.Med.Chem., 55, 2012
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1LW3
 | | Crystal Structure of Myotubularin-related protein 2 complexed with phosphate | | Descriptor: | Myotubularin-related protein 2, PHOSPHATE ION | | Authors: | Begley, M.J, Taylor, G.S, Kim, S.-A, Veine, D.M, Dixon, J.E, Stuckey, J.A. | | Deposit date: | 2002-05-30 | | Release date: | 2003-10-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of a Phosphoinositide Phosphatase, MTMR2: Insights into Myotubular Myopathy and Charcot-Marie-Tooth Syndrome
Mol.Cell, 12, 2003
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1M7R
 | | Crystal Structure of Myotubularin-related Protein-2 (MTMR2) Complexed with Phosphate | | Descriptor: | Myotubularin-related Protein-2, PHOSPHATE ION | | Authors: | Begley, M.J, Taylor, G.S, Kim, S.-A, Veine, D.M, Dixon, J.E, Stuckey, J.A. | | Deposit date: | 2002-07-22 | | Release date: | 2003-10-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of a phosphoinositide phosphatase, MTMR2: insights into myotubular myopathy and Charcot-Marie-Tooth syndrome
Mol.Cell, 12, 2003
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6DS9
 | | Elongated version of a de novo designed three helix bundle structure (GRa3D) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, THIOCYANATE ION, ... | | Authors: | Koebke, K.J, Ruckthong, L.R, Meagher, J.L, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2018-06-13 | | Release date: | 2018-10-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Clarifying the Copper Coordination Environment in a de Novo Designed Red Copper Protein.
Inorg Chem, 57, 2018
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8GBN
 | | Structure of Apo Human SIRT5 P114T Mutant | | Descriptor: | 1,2-ETHANEDIOL, NAD-dependent protein deacylase sirtuin-5, mitochondrial, ... | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2023-02-26 | | Release date: | 2024-06-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Human SIRT5 variants with reduced stability and activity do not cause neuropathology in mice.
Iscience, 27, 2024
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8GBL
 | | Structure of Apo Human SIRT5 | | Descriptor: | NAD-dependent protein deacylase sirtuin-5, mitochondrial, ZINC ION | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2023-02-26 | | Release date: | 2024-06-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Human SIRT5 variants with reduced stability and activity do not cause neuropathology in mice.
Iscience, 27, 2024
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6U9N
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 14 (TC-5139) | | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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6U9R
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 12 (TC-5140) | | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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6U9M
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 16 (TC-5109) | | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ... | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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1YTS
 | | A LIGAND-INDUCED CONFORMATIONAL CHANGE IN THE YERSINIA PROTEIN TYROSINE PHOSPHATASE | | Descriptor: | SULFATE ION, YERSINIA PROTEIN TYROSINE PHOSPHATASE | | Authors: | Schubert, H.L, Stuckey, J.A, Fauman, E.B, Dixon, J.E, Saper, M.A. | | Deposit date: | 1995-04-07 | | Release date: | 1995-07-10 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A ligand-induced conformational change in the Yersinia protein tyrosine phosphatase.
Protein Sci., 4, 1995
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4I9O
 | | Crystal Structure of GACKIX L664C Tethered to 1-10 | | Descriptor: | 1,2-ETHANEDIOL, 1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one, CREB-binding protein | | Authors: | Wang, N, Meagher, J.L, Stuckey, J.A, Mapp, A.K. | | Deposit date: | 2012-12-05 | | Release date: | 2013-03-06 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ordering a dynamic protein via a small-molecule stabilizer.
J.Am.Chem.Soc., 135, 2013
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7TVA
 | | Stat5a Core in complex with AK2292 | | Descriptor: | DI(HYDROXYETHYL)ETHER, MALONATE ION, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N-(5-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}pent-4-yn-1-yl)-N-methyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide, ... | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-02-04 | | Release date: | 2023-02-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.835 Å) | | Cite: | A selective small-molecule STAT5 PROTAC degrader capable of achieving tumor regression in vivo.
Nat.Chem.Biol., 19, 2023
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7TVB
 | | Stat5A Core in Complex with AK305 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N,N-dimethyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-02-04 | | Release date: | 2023-02-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.653 Å) | | Cite: | A selective small-molecule STAT5 PROTAC degrader capable of achieving tumor regression in vivo.
Nat.Chem.Biol., 19, 2023
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4TW3
 | | Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Bound | | Descriptor: | 1,2-ETHANEDIOL, Aldehyde decarbonylase, FE (III) ION, ... | | Authors: | Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G. | | Deposit date: | 2014-06-29 | | Release date: | 2014-10-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound.
Acs Chem.Biol., 9, 2014
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7UC6
 | | Stat5a Core in complex with Compound 12 | | Descriptor: | N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-16 | | Release date: | 2023-02-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3.101 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
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7UBT
 | | Stat5a Core in complex with Compound 18 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1,3-benzothiazol-5-yl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-15 | | Release date: | 2023-02-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.352 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
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7UC7
 | | Stat5a Core in complex with Compound 17 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1-benzofuran-5-yl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-16 | | Release date: | 2023-02-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.102 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
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3PBJ
 | | Hydrolytic catalysis and structural stabilization in a designed metalloprotein | | Descriptor: | CHLORIDE ION, COIL SER L9L-Pen L23H, MERCURY (II) ION, ... | | Authors: | Zastrow, M.L, Peacock, A.F.A, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2010-10-20 | | Release date: | 2011-11-30 | | Last modified: | 2022-05-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Hydrolytic catalysis and structural stabilization in a designed metalloprotein.
Nat Chem, 4, 2012
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2BN0
 | | Banana Lectin bound to Laminaribiose | | Descriptor: | CADMIUM ION, RIPENING-ASSOCIATED PROTEIN, SULFATE ION, ... | | Authors: | Meagher, J.L, Winter, H.C, Ezell, P, Goldstein, I.J, Stuckey, J.A. | | Deposit date: | 2005-03-17 | | Release date: | 2005-06-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of Banana Lectin Reveals a Novel Second Sugar Binding Site.
Glycobiology, 15, 2005
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2BMY
 | | Banana Lectin | | Descriptor: | CADMIUM ION, RIPENING-ASSOCIATED PROTEIN, SULFATE ION | | Authors: | Meagher, J.L, Winter, H.C, Ezell, P, Goldstein, I.J, Stuckey, J.A. | | Deposit date: | 2005-03-17 | | Release date: | 2005-06-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of Banana Lectin Reveals a Novel Second Sugar Binding Site.
Glycobiology, 15, 2005
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2BMZ
 | | Banana Lectin bound to Xyl-b1,3 Man-a-O-Methyl (XM) | | Descriptor: | CADMIUM ION, RIPENING-ASSOCIATED PROTEIN, SULFATE ION, ... | | Authors: | Meagher, J.L, Winter, H.C, Ezell, P, Goldstein, I.J, Stuckey, J.A. | | Deposit date: | 2005-03-17 | | Release date: | 2005-06-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of Banana Lectin Reveals a Novel Second Sugar Binding Site.
Glycobiology, 15, 2005
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3LQ6
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3LQE
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