2X2J
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![BU of 2x2j by Molmil](/molmil-images/mine/2x2j) | Crystal structure of the Gracilariopsis lemaneiformis alpha- 1,4-glucan lyase with deoxynojirimycin | Descriptor: | 1-DEOXYNOJIRIMYCIN, ALPHA-1,4-GLUCAN LYASE ISOZYME 1, CHLORIDE ION, ... | Authors: | Rozeboom, H.J, Yu, S, Madrid, S, Kalk, K.H, Dijkstra, B.W. | Deposit date: | 2010-01-13 | Release date: | 2011-01-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal Structure of Alpha-1,4-Glucan Lyase, a Unique Glycoside Hydrolase Family Member with a Novel Catalytic Mechanism. J.Biol.Chem., 288, 2013
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2X4O
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![BU of 2x4o by Molmil](/molmil-images/mine/2x4o) | Crystal structure of MHC CLass I HLA-A2.1 bound to HIV-1 envelope peptide env120-128 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BETA-2-MICROGLOBULIN, ENVELOPE GLYCOPROTEIN GP160, ... | Authors: | Celie, P.H.N, Toebes, M, Rodenko, B, Ovaa, H, Perrakis, A, Schumacher, T.N.M. | Deposit date: | 2010-02-02 | Release date: | 2010-03-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Uv-Induced Ligand Exchange in Mhc Class I Protein Crystals. J.Am.Chem.Soc., 131, 2009
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8RT9
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![BU of 8rt9 by Molmil](/molmil-images/mine/8rt9) | |
5DTC
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![BU of 5dtc by Molmil](/molmil-images/mine/5dtc) | UBL Structure | Descriptor: | Ribosome biogenesis protein YTM1 | Authors: | Romes, E.M, Stanley, R.E. | Deposit date: | 2015-09-17 | Release date: | 2015-12-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Crystal Structure of the Ubiquitin-like Domain of Ribosome Assembly Factor Ytm1 and Characterization of Its Interaction with the AAA-ATPase Midasin. J.Biol.Chem., 291, 2016
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1RKH
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![BU of 1rkh by Molmil](/molmil-images/mine/1rkh) | crystal structure of the rat vitamin D receptor ligand binding domain complexed with 2AM20R and a synthetic peptide containing the NR2 box of DRIP 205 | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYL-CYCLOHEXANE-1,3-DIOL, Peroxisome proliferator-activated receptor binding protein, Vitamin D3 receptor | Authors: | Vanhooke, J.L, Benning, M.M, Bauer, C.B, Pike, J.W, F DeLuca, H. | Deposit date: | 2003-11-21 | Release date: | 2004-04-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Molecular Structure of the Rat Vitamin D Receptor Ligand Binding Domain Complexed with 2-Carbon-Substituted Vitamin D(3) Hormone Analogues and a LXXLL-Containing Coactivator Peptide Biochemistry, 43, 2004
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1RKG
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![BU of 1rkg by Molmil](/molmil-images/mine/1rkg) | crystal structure of the rat vitamin D receptor ligand binding domain complexed with 2MbisP and a synthetic peptide containing the NR2 box of DRIP 205 | Descriptor: | 5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL, Peroxisome proliferator-activated receptor binding protein, Vitamin D3 receptor | Authors: | Vanhooke, J.L, Benning, M.M, Bauer, C.B, Pike, J.W, DeLuca, H.F. | Deposit date: | 2003-11-21 | Release date: | 2004-04-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular Structure of the Rat Vitamin D Receptor Ligand Binding Domain Complexed with 2-Carbon-Substituted Vitamin D(3) Hormone Analogues and a LXXLL-Containing Coactivator Peptide Biochemistry, 43, 2004
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5VLR
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![BU of 5vlr by Molmil](/molmil-images/mine/5vlr) | CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR | Descriptor: | 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Sack, J.S. | Deposit date: | 2017-04-26 | Release date: | 2017-06-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase delta (PI3K delta ) Inhibitor for the Treatment of Immunological Disorders. J. Med. Chem., 60, 2017
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8SBJ
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![BU of 8sbj by Molmil](/molmil-images/mine/8sbj) | Co-structure Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform complexed with brain penetrant inhibitors | Descriptor: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Elling, R.A, Tang, J. | Deposit date: | 2023-04-03 | Release date: | 2023-07-19 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes. J.Med.Chem., 66, 2023
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8SBC
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![BU of 8sbc by Molmil](/molmil-images/mine/8sbc) | Co-structure of Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform and brain penetrant inhibitors | Descriptor: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Knapp, M.S, Elling, R.A, Tang, J. | Deposit date: | 2023-04-03 | Release date: | 2023-07-19 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes. J.Med.Chem., 66, 2023
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1RJK
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![BU of 1rjk by Molmil](/molmil-images/mine/1rjk) | crystal structure of the rat vitamin D receptor ligand binding domain complexed with 2MD and a synthetic peptide containing the NR2 box of DRIP 205 | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIO L, Peroxisome proliferator-activated receptor binding protein, Vitamin D3 receptor | Authors: | Vanhooke, J.L, Benning, M.M, Bauer, C.B, Pike, J.W, DeLuca, H.F. | Deposit date: | 2003-11-19 | Release date: | 2004-04-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Molecular Structure of the Rat Vitamin D Receptor Ligand Binding Domain Complexed with 2-Carbon-Substituted Vitamin D(3) Hormone Analogues and a LXXLL-Containing Coactivator Peptide Biochemistry, 43, 2004
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5UK8
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![BU of 5uk8 by Molmil](/molmil-images/mine/5uk8) | The co-structure of (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine and a rationally designed PI3K-alpha mutant that mimics ATR | Descriptor: | (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Mamo, M, Elling, R.A. | Deposit date: | 2017-01-20 | Release date: | 2017-06-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors. J. Mol. Biol., 429, 2017
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5UKJ
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![BU of 5ukj by Molmil](/molmil-images/mine/5ukj) | The co-structure of N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3- b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5- a]pyrazin-3-yl]benzenesulfonamide and a rationally designed PI3K-alpha mutant that mimics ATR | Descriptor: | N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Elling, R.A, Mamo, M. | Deposit date: | 2017-01-23 | Release date: | 2017-05-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors. J. Mol. Biol., 429, 2017
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5VWC
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![BU of 5vwc by Molmil](/molmil-images/mine/5vwc) | Crystal structure of human Scribble PDZ1 domain | Descriptor: | 1,2-ETHANEDIOL, Protein scribble homolog | Authors: | Lim, K.Y.B, Kvansakul, M. | Deposit date: | 2017-05-21 | Release date: | 2017-11-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.911 Å) | Cite: | Structural basis for the differential interaction of Scribble PDZ domains with the guanine nucleotide exchange factor beta-PIX. J. Biol. Chem., 292, 2017
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5EG6
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![BU of 5eg6 by Molmil](/molmil-images/mine/5eg6) | CSL-RITA complex bound to DNA | Descriptor: | 1,2-ETHANEDIOL, 1,4-BUTANEDIOL, DNA (5'-D(*AP*AP*TP*CP*TP*TP*TP*CP*CP*CP*AP*CP*AP*GP*T)-3'), ... | Authors: | Tabaja, N.H, Kovall, R.A. | Deposit date: | 2015-10-26 | Release date: | 2017-04-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.094 Å) | Cite: | CSL-RITA complex bound to DNA To Be Published
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5ER3
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![BU of 5er3 by Molmil](/molmil-images/mine/5er3) | Crystal structure of ABC transporter system solute-binding protein from Rhodopirellula baltica SH 1 | Descriptor: | CALCIUM ION, GLYCEROL, Sugar ABC transporter, ... | Authors: | Chang, C, Duke, N, Endres, M, Mack, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2015-11-13 | Release date: | 2015-11-25 | Method: | X-RAY DIFFRACTION (2.105 Å) | Cite: | Crystal structure of ABC transporter system solute-binding protein from Rhodopirellula baltica SH 1 To Be Published
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8TGD
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![BU of 8tgd by Molmil](/molmil-images/mine/8tgd) | STX-478, a Mutant-Selective, Allosteric Inhibitor bound to H1047R PI3Kalpha | Descriptor: | 1,2-ETHANEDIOL, N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea, N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, ... | Authors: | Hilbert, B, Brooijmans, N, Buckbinder, L, St.Jean Jr, D.J. | Deposit date: | 2023-07-12 | Release date: | 2023-09-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.928 Å) | Cite: | STX-478, a Mutant-Selective, Allosteric PI3K alpha Inhibitor Spares Metabolic Dysfunction and Improves Therapeutic Response in PI3K alpha-Mutant Xenografts. Cancer Discov, 13, 2023
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8TDU
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![BU of 8tdu by Molmil](/molmil-images/mine/8tdu) | STX-478, a Mutant-Selective, Allosteric Inhibitor bound to PI3Kalpha | Descriptor: | N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea, N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Hilbert, B.J, Brooijmans, N, Buckbinder, L, St.Jean Jr, D.J. | Deposit date: | 2023-07-05 | Release date: | 2023-09-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | STX-478, a Mutant-Selective, Allosteric PI3K alpha Inhibitor Spares Metabolic Dysfunction and Improves Therapeutic Response in PI3K alpha-Mutant Xenografts. Cancer Discov, 13, 2023
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1RK3
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![BU of 1rk3 by Molmil](/molmil-images/mine/1rk3) | crystal structure of the rat vitamin D receptor ligand binding domain complexed with 1,25-dihydroxyvitamin D3 and a synthetic peptide containing the NR2 box of DRIP 205 | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, Peroxisome proliferator-activated receptor binding protein, Vitamin D3 receptor | Authors: | Vanhooke, J.L, M Benning, M, Bauer, C.B, Pike, J.W, DeLuca, H.F. | Deposit date: | 2003-11-20 | Release date: | 2004-04-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Molecular Structure of the Rat Vitamin D Receptor Ligand Binding Domain Complexed with 2-Carbon-Substituted Vitamin D(3) Hormone Analogues and a LXXLL-Containing Coactivator Peptide Biochemistry, 43, 2004
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5XKV
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![BU of 5xkv by Molmil](/molmil-images/mine/5xkv) | structure of sperm whale myoglobin F138W | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Yuan, H. | Deposit date: | 2017-05-09 | Release date: | 2018-05-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Rational design of artificial dye-decolorizing peroxidases using myoglobin by engineering Tyr/Trp in the heme center Dalton Trans, 46, 2017
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7PG5
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![BU of 7pg5 by Molmil](/molmil-images/mine/7pg5) | Crystal Structure of PI3Kalpha | Descriptor: | GLYCEROL, PHOSPHATE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | Deposit date: | 2021-08-13 | Release date: | 2022-08-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.20029068 Å) | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration. Nature, 618, 2023
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7PG6
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![BU of 7pg6 by Molmil](/molmil-images/mine/7pg6) | Crystal Structure of PI3Kalpha in complex with the inhibitor NVP-BYL719 | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | Deposit date: | 2021-08-13 | Release date: | 2022-08-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.49943733 Å) | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration. Nature, 618, 2023
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5XZH
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![BU of 5xzh by Molmil](/molmil-images/mine/5xzh) | Vitamin D receptor with a synthetic ligand ADRO2 | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | Authors: | Otero, R, Numoto, N, Ikura, T, Yamada, S, Mourino, A, Makishima, M, Ito, N. | Deposit date: | 2017-07-12 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 25 S-Adamantyl-23-yne-26,27-dinor-1 alpha ,25-dihydroxyvitamin D3: Synthesis, Tissue Selective Biological Activities, and X-ray Crystal Structural Analysis of Its Vitamin D Receptor Complex. J. Med. Chem., 61, 2018
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8ILV
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![BU of 8ilv by Molmil](/molmil-images/mine/8ilv) | Cryo-EM structure of PI3Kalpha in complex with compound 18 | Descriptor: | N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[3-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | Deposit date: | 2023-03-04 | Release date: | 2023-09-06 | Method: | ELECTRON MICROSCOPY (3.19 Å) | Cite: | Structural insights into the interaction of three Y-shaped ligands with PI3K alpha. Proc.Natl.Acad.Sci.USA, 120, 2023
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8ILS
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![BU of 8ils by Molmil](/molmil-images/mine/8ils) | Cryo-EM structure of PI3Kalpha in complex with compound 17 | Descriptor: | N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | Deposit date: | 2023-03-04 | Release date: | 2023-09-13 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural insights into the interaction of three Y-shaped ligands with PI3K alpha. Proc.Natl.Acad.Sci.USA, 120, 2023
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7QTO
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![BU of 7qto by Molmil](/molmil-images/mine/7qto) | |