4YBJ
 
 | | Type II Dasatinib Analog Crystallized with c-Src Kinase | | Descriptor: | 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Kwarcinski, F.E, Brandvold, K.B, Johnson, T.K, Phadke, S, Meagher, J.L, Seeliger, M.A, Stuckey, J.A, Soellner, M.B. | | Deposit date: | 2015-02-18 | | Release date: | 2016-03-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Conformation-Selective Analogues of Dasatinib Reveal Insight into Kinase Inhibitor Binding and Selectivity.
Acs Chem.Biol., 11, 2016
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4YPY
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4YQG
 | | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds | | Descriptor: | 4-amino-N-(cyclohexylmethyl)-1,2,5-oxadiazole-3-carboxamide, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Elkins, P.A, Bonnette, W.G, Williams, S.P, Stuckey, J.A. | | Deposit date: | 2015-03-13 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.858 Å) | | Cite: | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds
To Be Published
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4YKU
 | | Heat Shock Protein 90 Bound to CS311 | | Descriptor: | 6-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine, Heat shock protein HSP 90-alpha | | Authors: | Kang, Y.N, Stuckey, J.A. | | Deposit date: | 2015-03-04 | | Release date: | 2016-03-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of Heat Shock Protein 90 Bound to CS311
To Be Published
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4YQK
 | | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds | | Descriptor: | 4-amino-N-(piperidin-4-yl)-1,2,5-oxadiazole-3-carboxamide, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Elkins, P.A, Bonnette, W.G, Madauss, K.P, Stuckey, J.A. | | Deposit date: | 2015-03-13 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds
To Be Published
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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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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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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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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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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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3LQ6
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3LQE
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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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2JGO
 | | Structure of the arsenated de novo designed peptide Coil Ser L9C | | Descriptor: | ARSENIC, COIL SER L9C, ZINC ION | | Authors: | Touw, D.S, Nordman, C.E, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2007-02-13 | | Release date: | 2007-07-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Identifying Important Structural Characteristics of Arsenic Resistance Proteins by Using Designed Three-Stranded Coiled Coils.
Proc.Natl.Acad.Sci.USA, 104, 2007
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2JK7
 | | XIAP BIR3 bound to a Smac Mimetic | | Descriptor: | (3S,6S,7Z,10AS)-N-(DIPHENYLMETHYL)-6-{[(2S)-2-(METHYLIDENEAMINO)BUTANOYL]AMINO}-5-OXO-1,2,3,5,6,9,10,10A-OCTAHYDROPYRROLO[1,2-A]AZOCINE-3-CARBOXAMIDE, BACULOVIRAL IAP REPEAT-CONTAINING PROTEIN 4, ZINC ION | | Authors: | Saito, N.G, Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2008-08-21 | | Release date: | 2008-11-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Structure-Based Design, Synthesis, Evaluation, and Crystallographic Studies of Conformationally Constrained Smac Mimetics as Inhibitors of the X-Linked Inhibitor of Apoptosis Protein (Xiap).
J.Med.Chem., 51, 2008
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6EGP
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6EGN
 | | Crystal Structure of a Three-stranded Coiled Coil Peptide Containing a Trigonal Planar Hg(II)S3 Site Modified by D-Leu in the Second Coordination Sphere | | Descriptor: | CHLORIDE ION, Hg(II)(GRAND CoilSerL16CL19(DLE))3-, MERCURY (II) ION, ... | | Authors: | Ruckthong, L, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2018-08-20 | | Release date: | 2019-04-03 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | How Outer Coordination Sphere Modifications Can Impact Metal Structures in Proteins: A Crystallographic Evaluation.
Chemistry, 25, 2019
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6EGO
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6EGM
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6EGL
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1LRN
 | | Aquifex aeolicus KDO8P synthase H185G mutant in complex with Cadmium | | Descriptor: | CADMIUM ION, KDO-8-phosphate synthetase, PHOSPHATE ION | | Authors: | Wang, J, Duewel, H.S, Stuckey, J.A, Woodard, R.W, Gatti, D.L. | | Deposit date: | 2002-05-15 | | Release date: | 2002-11-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Function of His185 in Aquifex aeolicus 3-Deoxy-D-manno-octulosonate 8-Phosphate Synthase
J.Mol.Biol., 324, 2002
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1LRO
 | | Aquifex aeolicus KDO8P synthase H185G mutant in complex with PEP and Cadmium | | Descriptor: | CADMIUM ION, KDO-8-phosphate synthetase, PHOSPHATE ION, ... | | Authors: | Wang, J, Duewel, H.S, Stuckey, J.A, Woodard, R.W, Gatti, D.L. | | Deposit date: | 2002-05-15 | | Release date: | 2002-11-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Function of His185 in Aquifex aeolicus 3-Deoxy-D-manno-octulosonate 8-Phosphate Synthase
J.Mol.Biol., 324, 2002
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