4RPV
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![BU of 4rpv by Molmil](/molmil-images/mine/4rpv) | co-crystal structure of Pim1 with compound 3 | Descriptor: | (3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine, Serine/threonine-protein kinase pim-1 | Authors: | Huang, X. | Deposit date: | 2014-10-31 | Release date: | 2015-02-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | The discovery of novel 3-(pyrazin-2-yl)-1H-indazoles as potent pan-Pim kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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6OQC
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![BU of 6oqc by Molmil](/molmil-images/mine/6oqc) | Crystal structure of Mcl1 with inhibitor 9 | Descriptor: | (4S,7aR,9aR,10S,11E,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Huang, X. | Deposit date: | 2019-04-26 | Release date: | 2019-05-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies. CANCER DISCOV, 8, 2018
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6UDI
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![BU of 6udi by Molmil](/molmil-images/mine/6udi) | X-ray co-crystal structure of compound 20 with Mcl-1 | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Huang, X, Whittington, D. | Deposit date: | 2019-09-19 | Release date: | 2019-12-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J.Med.Chem., 62, 2019
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4N4V
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![BU of 4n4v by Molmil](/molmil-images/mine/4n4v) | |
4N3R
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![BU of 4n3r by Molmil](/molmil-images/mine/4n3r) | Co-crystal structure of tankyrase 1 with compound 2 (5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide) | Descriptor: | 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide, Tankyrase-1, ZINC ION | Authors: | Huang, X. | Deposit date: | 2013-10-07 | Release date: | 2013-12-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors. ACS Med Chem Lett, 4, 2013
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6UDT
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![BU of 6udt by Molmil](/molmil-images/mine/6udt) | X-ray co-crystal structure of compound 10 bound to human Mcl-1 | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Huang, X, Whittington, D. | Deposit date: | 2019-09-19 | Release date: | 2019-12-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J.Med.Chem., 62, 2019
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6UDU
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![BU of 6udu by Molmil](/molmil-images/mine/6udu) | X-ray co-crystal structure of compound 8 bound to human Mcl-1 | Descriptor: | (4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Huang, X, Whittington, D. | Deposit date: | 2019-09-19 | Release date: | 2019-12-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J.Med.Chem., 62, 2019
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6UDV
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![BU of 6udv by Molmil](/molmil-images/mine/6udv) | X-ray co-crystal structure of compound 3 bound to human Mcl-1 | Descriptor: | (4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Huang, X, Whittington, D. | Deposit date: | 2019-09-19 | Release date: | 2019-12-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J.Med.Chem., 62, 2019
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4N4T
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![BU of 4n4t by Molmil](/molmil-images/mine/4n4t) | |
6M54
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![BU of 6m54 by Molmil](/molmil-images/mine/6m54) | Human apo ferritin frozen on TEM grid with Amorphous nickel titanium alloy supporting film | Descriptor: | FE (II) ION, Ferritin heavy chain | Authors: | Huang, X, Zhang, L, Wen, Z, Chen, H, Li, S, Ji, G, Yin, C, Sun, F. | Deposit date: | 2020-03-09 | Release date: | 2020-05-13 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (2.4 Å) | Cite: | Amorphous nickel titanium alloy film: A new choice for cryo electron microscopy sample preparation. Prog.Biophys.Mol.Biol., 156, 2020
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6UD2
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![BU of 6ud2 by Molmil](/molmil-images/mine/6ud2) | co-crystal structure of compound 1 bound to human Mcl-1 | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Huang, X, Whittington, D. | Deposit date: | 2019-09-18 | Release date: | 2019-12-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J.Med.Chem., 62, 2019
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6UDY
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![BU of 6udy by Molmil](/molmil-images/mine/6udy) | X-ray co-crystal structure of compound 5 with Mcl-1 | Descriptor: | (3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Huang, X. | Deposit date: | 2019-09-19 | Release date: | 2019-12-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J.Med.Chem., 62, 2019
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6UDX
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![BU of 6udx by Molmil](/molmil-images/mine/6udx) | X-ray co-crystal structure of compound 7 with Mcl-1 | Descriptor: | (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Huang, X. | Deposit date: | 2019-09-19 | Release date: | 2019-12-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J.Med.Chem., 62, 2019
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4OAS
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![BU of 4oas by Molmil](/molmil-images/mine/4oas) | co-crystal structure of MDM2 (17-111) in complex with compound 25 | Descriptor: | E3 ubiquitin-protein ligase Mdm2, SULFATE ION, [(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid | Authors: | Huang, X. | Deposit date: | 2014-01-06 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of AMG 232, a Potent, Selective, and Orally Bioavailable MDM2-p53 Inhibitor in Clinical Development. J.Med.Chem., 57, 2014
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6M52
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![BU of 6m52 by Molmil](/molmil-images/mine/6m52) | Human apo ferritin frozen on TEM grid with amorphous carbon supporting film | Descriptor: | FE (II) ION, Ferritin heavy chain | Authors: | Huang, X, Zhang, L, Wen, Z, Chen, H, Li, S, Ji, G, Yin, C, Sun, F. | Deposit date: | 2020-03-09 | Release date: | 2020-05-13 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Amorphous nickel titanium alloy film: A new choice for cryo electron microscopy sample preparation. Prog.Biophys.Mol.Biol., 156, 2020
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4MSG
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![BU of 4msg by Molmil](/molmil-images/mine/4msg) | Crystal structure of tankyrase 1 with compound 22 | Descriptor: | 3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide, Tankyrase-1, ZINC ION | Authors: | Huang, X. | Deposit date: | 2013-09-18 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors. J.Med.Chem., 56, 2013
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6O4U
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![BU of 6o4u by Molmil](/molmil-images/mine/6o4u) | Co-crystal structure of Mcl1 with inhibitor | Descriptor: | (2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(2-methylpropylsulfonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Huang, X. | Deposit date: | 2019-03-01 | Release date: | 2020-03-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Conformational Restriction Toward the Discovery of Macrocyclic MCL1 Inhibitors that Display Efficacy in Mouse Xenograft Models To Be Published
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4OCC
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![BU of 4occ by Molmil](/molmil-images/mine/4occ) | co-crystal structure of MDM2(17-111) in complex with compound 48 | Descriptor: | E3 ubiquitin-protein ligase Mdm2, [(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid | Authors: | Huang, X. | Deposit date: | 2014-01-08 | Release date: | 2014-04-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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5GJQ
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![BU of 5gjq by Molmil](/molmil-images/mine/5gjq) | Structure of the human 26S proteasome bound to USP14-UbAl | Descriptor: | 26S protease regulatory subunit 10B, 26S protease regulatory subunit 4, 26S protease regulatory subunit 6A, ... | Authors: | Huang, X.L, Luan, B, Wu, J.P, Shi, Y.G. | Deposit date: | 2016-07-01 | Release date: | 2016-08-17 | Last modified: | 2019-11-06 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | An atomic structure of the human 26S proteasome. Nat. Struct. Mol. Biol., 23, 2016
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1MRY
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![BU of 1mry by Molmil](/molmil-images/mine/1mry) | crystal structure of an inactive akt2 kinase domain | Descriptor: | RAC-beta serine/threonine kinase | Authors: | Huang, X, Begley, M, Morgenstern, K.A, Gu, Y, Rose, P, Zhao, H, Zhu, X. | Deposit date: | 2002-09-18 | Release date: | 2003-09-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of an inactive akt2 kinase domain Structure, 11, 2003
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5GJR
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![BU of 5gjr by Molmil](/molmil-images/mine/5gjr) | An atomic structure of the human 26S proteasome | Descriptor: | 26S protease regulatory subunit 10B, 26S protease regulatory subunit 4, 26S protease regulatory subunit 6A, ... | Authors: | Huang, X.L, Luan, B, Wu, J.P, Shi, Y.G. | Deposit date: | 2016-07-01 | Release date: | 2016-09-07 | Last modified: | 2019-10-09 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | An atomic structure of the human 26S proteasome. Nat. Struct. Mol. Biol., 23, 2016
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4QO4
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![BU of 4qo4 by Molmil](/molmil-images/mine/4qo4) | |
1MRV
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![BU of 1mrv by Molmil](/molmil-images/mine/1mrv) | crystal structure of an inactive Akt2 kinase domain | Descriptor: | RAC-beta serine/threonine kinase | Authors: | Huang, X, Begley, M, Morgenstern, K.A, Gu, Y, Rose, P, Zhao, H, Zhu, X. | Deposit date: | 2002-09-18 | Release date: | 2003-09-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of an inactive akt2 kinase domain Structure, 11, 2003
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4HGT
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![BU of 4hgt by Molmil](/molmil-images/mine/4hgt) | Crystal structure of ck1d with compound 13 | Descriptor: | 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform delta | Authors: | Huang, X. | Deposit date: | 2012-10-08 | Release date: | 2012-11-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors. ACS Med Chem Lett, 3, 2012
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4HGL
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![BU of 4hgl by Molmil](/molmil-images/mine/4hgl) | Crystal structure of ck1g3 with compound 1 | Descriptor: | 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform gamma-3, SULFATE ION | Authors: | Huang, X. | Deposit date: | 2012-10-08 | Release date: | 2012-11-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors. ACS Med Chem Lett, 3, 2012
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