4EK5
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![BU of 4ek5 by Molmil](/molmil-images/mine/4ek5) | |
4FSR
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![BU of 4fsr by Molmil](/molmil-images/mine/4fsr) | Crystal Structure of the CHK1 | Descriptor: | 6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole, SULFATE ION, Serine/threonine-protein kinase Chk1 | 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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4FUD
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![BU of 4fud by Molmil](/molmil-images/mine/4fud) | Crystal Structure of the Urokinase | Descriptor: | 8-aminonaphthalene-2-carboximidamide, SODIUM ION, SUCCINIC ACID, ... | Authors: | Kang, Y.N, Stuckey, J.A, Nienaber, V, Giranda, V. | Deposit date: | 2012-06-28 | Release date: | 2012-08-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of the Urokinase to be published
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4FSU
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![BU of 4fsu by Molmil](/molmil-images/mine/4fsu) | Crystal Structure of the CHK1 | Descriptor: | 4-[6-(1H-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzonitrile, 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 (2.1 Å) | Cite: | Crystal Structure of the CHK1 To be Published
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4FV7
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![BU of 4fv7 by Molmil](/molmil-images/mine/4fv7) | Crystal Structure of the ERK2 complexed with E94 | Descriptor: | 1,2-ETHANEDIOL, 4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile, GLYCEROL, ... | Authors: | Kang, Y.N, Stuckey, J.A, Xie, X. | Deposit date: | 2012-06-29 | Release date: | 2012-08-29 | Last modified: | 2014-09-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of the ERK2 complexed with E94 TO BE PUBLISHED
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4FT5
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![BU of 4ft5 by Molmil](/molmil-images/mine/4ft5) | Crystal Structure of the CHK1 | Descriptor: | 1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cyanopyrazin-2-yl)urea, GLYCEROL, 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: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of the CHK1 To be Published
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4FTO
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![BU of 4fto by Molmil](/molmil-images/mine/4fto) | Crystal Structure of the CHK1 | Descriptor: | 4-{7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroindeno[1,2-c]pyrazol-3-yl}benzonitrile, 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 (2.1 Å) | Cite: | Crystal Structure of the CHK1 To be Published
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4FUG
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![BU of 4fug by Molmil](/molmil-images/mine/4fug) | Crystal Structure of the Urokinase | Descriptor: | ACETATE ION, GLYCEROL, SULFATE ION, ... | Authors: | Kang, Y.N, Stuckey, J.A, Nienaber, V, Giranda, V. | Deposit date: | 2012-06-28 | Release date: | 2012-08-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of the Urokinase to be published
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4FUY
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4FV9
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![BU of 4fv9 by Molmil](/molmil-images/mine/4fv9) | Crystal Structure of the ERK2 complexed with E71 | Descriptor: | 1,2-ETHANEDIOL, 3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine, Mitogen-activated protein kinase 1, ... | Authors: | Kang, Y.N, Stuckey, J.A, Xie, X. | Deposit date: | 2012-06-29 | Release date: | 2012-08-29 | Last modified: | 2014-09-24 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Crystal Structure of the ERK2 complexed with E71 TO BE PUBLISHED
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4G6N
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![BU of 4g6n by Molmil](/molmil-images/mine/4g6n) | Crystal Structure of the ERK2 | Descriptor: | 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Kang, Y.N, Stuckey, J.A, Xie, X. | Deposit date: | 2012-07-19 | Release date: | 2012-09-19 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of the ERK2 complexed with EK0 to be published
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4FSY
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![BU of 4fsy by Molmil](/molmil-images/mine/4fsy) | Crystal Structure of the CHK1 | Descriptor: | 2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide, 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 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of the CHK1 To be Published
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4FUH
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![BU of 4fuh by Molmil](/molmil-images/mine/4fuh) | Crystal Structure of the Urokinase | Descriptor: | 6-[(phenylcarbamoyl)amino]naphthalene-2-carboximidamide, 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 (1.6 Å) | Cite: | Crystal Structure of the Urokinase to be published
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4FV4
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![BU of 4fv4 by Molmil](/molmil-images/mine/4fv4) | Crystal Structure of the ERK2 complexed with EK7 | Descriptor: | 9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile, GLYCEROL, Mitogen-activated protein kinase 1, ... | Authors: | Kang, Y.N, Stuckey, J.A, Xie, X. | Deposit date: | 2012-06-29 | Release date: | 2012-08-29 | Last modified: | 2014-09-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of the ERK2 complexed with EK7 TO BE PUBLISHED
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4FW6
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4FU7
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![BU of 4fu7 by Molmil](/molmil-images/mine/4fu7) | Crystal Structure of the Urokinase | Descriptor: | 2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetamide, ACETATE ION, SULFATE ION, ... | 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 (2 Å) | Cite: | Crystal Structure of the Urokinase to be published
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4FUE
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![BU of 4fue by Molmil](/molmil-images/mine/4fue) | Crystal Structure of the Urokinase | Descriptor: | 6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide, ACETATE ION, GLYCEROL, ... | Authors: | Kang, Y.N, Stuckey, J.A, Nienaber, V, Giranda, V. | Deposit date: | 2012-06-28 | Release date: | 2012-08-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of the Urokinase to be published
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4FV1
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![BU of 4fv1 by Molmil](/molmil-images/mine/4fv1) | |
4FW3
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![BU of 4fw3 by Molmil](/molmil-images/mine/4fw3) | |
4EK8
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![BU of 4ek8 by Molmil](/molmil-images/mine/4ek8) | |
6B41
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![BU of 6b41 by Molmil](/molmil-images/mine/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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6WNH
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![BU of 6wnh by Molmil](/molmil-images/mine/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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6E1A
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![BU of 6e1a by Molmil](/molmil-images/mine/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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6W7F
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![BU of 6w7f by Molmil](/molmil-images/mine/6w7f) | Structure of EED bound to inhibitor 5285 | Descriptor: | 8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine, GLYCEROL, Polycomb protein EED | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2020-03-19 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development. J.Med.Chem., 63, 2020
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5BVB
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![BU of 5bvb by Molmil](/molmil-images/mine/5bvb) | Engineered Digoxigenin binder DIG5.1a | Descriptor: | DIG5.1a, DIGOXIGENIN | Authors: | Doyle, L.A, Stoddard, B.L. | Deposit date: | 2015-06-04 | Release date: | 2015-10-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge. J.Chem.Inf.Model., 56, 2016
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