6NUQ
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![BU of 6nuq by Molmil](/molmil-images/mine/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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2JK7
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![BU of 2jk7 by Molmil](/molmil-images/mine/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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2JGO
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![BU of 2jgo by Molmil](/molmil-images/mine/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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3LQ6
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![BU of 3lq6 by Molmil](/molmil-images/mine/3lq6) | |
3LQE
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![BU of 3lqe by Molmil](/molmil-images/mine/3lqe) | |
1XXP
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![BU of 1xxp by Molmil](/molmil-images/mine/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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1XXV
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![BU of 1xxv by Molmil](/molmil-images/mine/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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1LRN
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![BU of 1lrn by Molmil](/molmil-images/mine/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
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![BU of 1lro by Molmil](/molmil-images/mine/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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1LRQ
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![BU of 1lrq by Molmil](/molmil-images/mine/1lrq) | Aquifex aeolicus KDO8P synthase H185G mutant in complex with PEP, A5P and Cadmium | Descriptor: | ARABINOSE-5-PHOSPHATE, CADMIUM ION, KDO-8-phosphate synthetase, ... | 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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1LW3
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![BU of 1lw3 by Molmil](/molmil-images/mine/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
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![BU of 1m7r by Molmil](/molmil-images/mine/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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6U9K
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![BU of 6u9k by Molmil](/molmil-images/mine/6u9k) | MLL1 SET N3861I/Q3867L bound to inhibitor 18 (TC-5153) | Descriptor: | 5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)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 Å) | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase. Acs Med.Chem.Lett., 11, 2020
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6U6F
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![BU of 6u6f by Molmil](/molmil-images/mine/6u6f) | The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 | Descriptor: | 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Yang, Y, Stuckey, J.A, Nikolovska-Coleska, Z. | Deposit date: | 2019-08-29 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.9 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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6U9N
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![BU of 6u9n by Molmil](/molmil-images/mine/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
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![BU of 6u9r by Molmil](/molmil-images/mine/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
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![BU of 6u9m by Molmil](/molmil-images/mine/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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4FTC
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![BU of 4ftc by Molmil](/molmil-images/mine/4ftc) | Crystal Structure of the CHK1 | Descriptor: | 1-(5-cyanopyrazin-2-yl)-3-(5-phenyl-1H-pyrazol-3-yl)urea, GLYCEROL, ISOPROPYL ALCOHOL, ... | Authors: | Kang, Y.N, Stuckey, J.A, Chang, P, Russell, A.J. | Deposit date: | 2012-06-27 | Release date: | 2012-08-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of the CHK1 To be Published
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4FTN
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![BU of 4ftn by Molmil](/molmil-images/mine/4ftn) | Crystal Structure of the CHK1 | Descriptor: | 4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroindeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol, GLYCEROL, ISOPROPYL ALCOHOL, ... | Authors: | Kang, Y.N, Stuckey, J.A, Chang, P, Russell, A.J. | Deposit date: | 2012-06-27 | Release date: | 2012-08-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Crystal Structure of the CHK1 To be Published
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4FSW
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![BU of 4fsw by Molmil](/molmil-images/mine/4fsw) | Crystal Structure of the CHK1 | Descriptor: | 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, ISOPROPYL ALCOHOL, SULFATE ION, ... | Authors: | Kang, Y.N, Stuckey, J.A, Chang, P, Russell, A.J. | Deposit date: | 2012-06-27 | Release date: | 2012-08-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of the CHK1 To be Published
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4FTL
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![BU of 4ftl by Molmil](/molmil-images/mine/4ftl) | Crystal Structure of the CHK1 | Descriptor: | 4'-[7-(hydroxymethyl)-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]biphenyl-4-ol, ISOPROPYL ALCOHOL, SULFATE ION, ... | Authors: | Kang, Y.N, Stuckey, J.A, Chang, P, Russell, A.J. | Deposit date: | 2012-06-27 | Release date: | 2012-08-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of the CHK1 To be Published
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4FTU
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![BU of 4ftu by Molmil](/molmil-images/mine/4ftu) | Crystal Structure of the CHK1 | Descriptor: | GLYCEROL, ISOPROPYL ALCOHOL, SULFATE ION, ... | Authors: | Kang, Y.N, Stuckey, J.A, Chang, P, Russell, A.J. | Deposit date: | 2012-06-28 | Release date: | 2012-08-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of the CHK1 To be Published
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4FUC
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![BU of 4fuc by Molmil](/molmil-images/mine/4fuc) | Crystal Structure of the Urokinase | Descriptor: | 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2-NAPHTHAMIDE, ACETATE ION, GLYCEROL, ... | Authors: | Kang, Y.N, Stuckey, J.A, Nienaber, V, Giranda, V. | Deposit date: | 2012-06-28 | Release date: | 2012-08-22 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Crystal Structure of the Urokinase to be published
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4FV6
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![BU of 4fv6 by Molmil](/molmil-images/mine/4fv6) | Crystal Structure of the ERK2 complexed with E57 | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-{[(2S)-1-hydroxybutan-2-yl]amino}-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide, ... | Authors: | Kang, Y.N, Stuckey, J.A, Xie, X. | Deposit date: | 2012-06-29 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of the ERK2 complexed with E57 TO BE PUBLISHED
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4FTI
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![BU of 4fti by Molmil](/molmil-images/mine/4fti) | Crystal Structure of the CHK1 | Descriptor: | GLYCEROL, ISOPROPYL ALCOHOL, SULFATE ION, ... | Authors: | Kang, Y.N, Stuckey, J.A, Chang, P, Russell, A.J. | Deposit date: | 2012-06-27 | Release date: | 2012-08-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of the CHK1 To be Published
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