6NJS
| Stat3 Core in complex with compound SD36 | Descriptor: | Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name) | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2019-01-04 | Release date: | 2019-12-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo. Cancer Cell, 36, 2019
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6NUQ
| Stat3 Core in complex with compound SI109 | Descriptor: | Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name) | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2019-02-01 | Release date: | 2019-12-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo. Cancer Cell, 36, 2019
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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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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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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: | 2023-03-08 | 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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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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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: | 2023-03-08 | 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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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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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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2VSL
| Crystal Structure of XIAP BIR3 with a Bivalent Smac Mimetic | Descriptor: | BACULOVIRAL IAP REPEAT-CONTAINING PROTEIN 4, PEPTIDE (MAA-LYS-PRO-PHE), POLYETHYLENE GLYCOL (N=34), ... | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2008-04-24 | Release date: | 2008-09-02 | Last modified: | 2016-12-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Interaction of a Cyclic, Bivalent Smac Mimetic with the X-Linked Inhibitor of Apoptosis Protein. Biochemistry, 47, 2008
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2X6P
| Crystal Structure of Coil Ser L19C | Descriptor: | COIL SER L19C, ZINC ION | Authors: | Chakraborty, S, Touw, D.S, Peacock, A.F.A, Stuckey, J.A, Pecoraro, V.L. | Deposit date: | 2010-02-18 | Release date: | 2010-09-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural Comparisons of Apo- and Metalated Three-Stranded Coiled Coils Clarify Metal Binding Determinants in Thiolate Containing Designed Peptides. J.Am.Chem.Soc., 132, 2010
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6MCD
| Crystal Structure of tris-thiolate Pb(II) complex with adjacent water in a de novo Three Stranded Coiled Coil Peptide | Descriptor: | LEAD (II) ION, Pb(II)(GRAND Coil Ser L12CL16A)-, ZINC ION | Authors: | Tolbert, A.E, Ruckthong, L, Stuckey, J.A, Pecoraro, V.L. | Deposit date: | 2018-08-31 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Heteromeric three-stranded coiled coils designed using a Pb(II)(Cys)3template mediated strategy. Nat.Chem., 12, 2020
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1XXP
| Yersinia YopH (residues 163-468) C403S binds phosphotyrosyl peptide at two sites | Descriptor: | Hexapeptide ASP-ALA-ASP-GLU-PTR-CLE, Protein-tyrosine phosphatase yopH | Authors: | Ivanov, M.I, Stuckey, J.A, Schubert, H.L, Saper, M.A, Bliska, J.B. | Deposit date: | 2004-11-07 | Release date: | 2005-03-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Two substrate-targeting sites in the Yersinia protein tyrosine phosphatase co-operate to promote bacterial virulence Mol.Microbiol., 55, 2005
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6MHB
| Glutathione S-Transferase Omega 1 bound to covalent inhibitor 18 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Glutathione S-transferase omega-1, N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2018-09-17 | Release date: | 2019-02-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J. Med. Chem., 62, 2019
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1XXV
| Yersinia YopH (residues 163-468) binds phosphonodifluoromethyl-Phe containing hexapeptide at two sites | Descriptor: | Epidermal growth factor receptor derived peptide, Protein-tyrosine phosphatase yopH | Authors: | Ivanov, M.I, Stuckey, J.A, Schubert, H.L, Saper, M.A, Bliska, J.B. | Deposit date: | 2004-11-08 | Release date: | 2005-03-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Two substrate-targeting sites in the Yersinia protein tyrosine phosphatase co-operate to promote bacterial virulence Mol.Microbiol., 55, 2005
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6MHD
| Glutathione S-Transferase Omega 1 bound to covalent inhibitor 44 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETONE, Glutathione S-transferase omega-1, ... | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2018-09-17 | Release date: | 2019-02-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J. Med. Chem., 62, 2019
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6MHC
| Glutathione S-Transferase Omega 1 bound to covalent inhibitor 37 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2018-09-17 | Release date: | 2019-02-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J. Med. Chem., 62, 2019
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3LQE
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7N2Y
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7N2Z
| Crystal Structure of a de Novo Three-stranded Coiled Coil Peptide Containing Trigonal Pyrmidal Pb(II) complexes in the dual Tris-thiolate Site | Descriptor: | CHLORIDE ION, LEAD (II) ION, Pb(II)2-(GRAND CoilSerL16CL23C)3, ... | Authors: | Ruckthong, L, Stuckey, J.A, Pecoraro, V.L. | Deposit date: | 2021-05-30 | Release date: | 2022-06-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Open Reading Frame 1 Protein of the Human Long Interspersed Nuclear Element 1 Retrotransposon Binds Multiple Equivalents of Lead. J.Am.Chem.Soc., 143, 2021
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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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5KB2
| Crystal Structure of a Tris-thiolate Zn(II)S3O Complex in a de Novo Three-stranded Coiled Coil Peptide | Descriptor: | ZINC ION, Zn(II)(H2O)(GRAND Coil Ser-L12AL16C)3- | Authors: | Ruckthong, L, Zastrow, M.L, Stuckey, J.A, Pecoraro, V.L. | Deposit date: | 2016-06-02 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | A Crystallographic Examination of Predisposition versus Preorganization in de Novo Designed Metalloproteins. J.Am.Chem.Soc., 138, 2016
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5KB1
| Crystal Structure of a Tris-thiolate Hg(II) Complex in a de Novo Three Stranded Coiled Coil Peptide | Descriptor: | CHLORIDE ION, Hg(II)Zn(II)(GRAND Coil Ser-L16CL30H)3+, MERCURY (II) ION, ... | Authors: | Ruckcthong, L, Zastrow, M.L, Stuckey, J.A, Pecoraro, V.L. | Deposit date: | 2016-06-02 | Release date: | 2016-08-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | A Crystallographic Examination of Predisposition versus Preorganization in de Novo Designed Metalloproteins. J.Am.Chem.Soc., 138, 2016
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5K92
| Crystal Structure of an apo Tris-thiolate Binding Site in a de novo Three Stranded Coiled Coil Peptide | Descriptor: | Apo-(CSL16C)3, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ruckthong, L, Zastrow, M.L, Stuckey, J.A, Pecoraro, V.L. | Deposit date: | 2016-05-31 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | A Crystallographic Examination of Predisposition versus Preorganization in de Novo Designed Metalloproteins. J.Am.Chem.Soc., 138, 2016
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6C7Q
| BRD4 BD2 in complex with compound CE277 | Descriptor: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2018-01-23 | Release date: | 2018-08-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor. J. Med. Chem., 61, 2018
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