5BVT
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![BU of 5bvt by Molmil](/molmil-images/mine/5bvt) | Palmitate-bound pFABP5 | Descriptor: | Epidermal fatty acid-binding protein, PALMITOLEIC ACID | Authors: | Lee, J.H, Lee, C.W, Do, H. | Deposit date: | 2015-06-05 | Release date: | 2015-08-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Structural basis for the ligand-binding specificity of fatty acid-binding proteins (pFABP4 and pFABP5) in gentoo penguin Biochem.Biophys.Res.Commun., 465, 2015
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5BVS
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![BU of 5bvs by Molmil](/molmil-images/mine/5bvs) | Linoleate-bound pFABP4 | Descriptor: | Fatty acid-binding protein, LINOLEIC ACID | Authors: | Lee, J.H, Lee, C.W, Do, H. | Deposit date: | 2015-06-05 | Release date: | 2015-08-05 | Last modified: | 2015-09-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for the ligand-binding specificity of fatty acid-binding proteins (pFABP4 and pFABP5) in gentoo penguin Biochem.Biophys.Res.Commun., 465, 2015
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5BVQ
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![BU of 5bvq by Molmil](/molmil-images/mine/5bvq) | Ligand-unbound pFABP4 | Descriptor: | fatty acid-binding protein | Authors: | Lee, J.H, Lee, C.W, Do, H. | Deposit date: | 2015-06-05 | Release date: | 2015-08-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis for the ligand-binding specificity of fatty acid-binding proteins (pFABP4 and pFABP5) in gentoo penguin Biochem.Biophys.Res.Commun., 465, 2015
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6TGB
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![BU of 6tgb by Molmil](/molmil-images/mine/6tgb) | CryoEM structure of the binary DOCK2-ELMO1 complex | Descriptor: | Dedicator of cytokinesis protein 2, Engulfment and cell motility protein 1 | Authors: | Chang, L, Yang, J, Chang, J.H, Zhang, Z, Boland, A, McLaughlin, S.H, Abu-Thuraia, A, Killoran, R.C, Smith, M.J, Cote, J.F, Barford, D. | Deposit date: | 2019-11-15 | Release date: | 2020-07-29 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (5.5 Å) | Cite: | Structure of the DOCK2-ELMO1 complex provides insights into regulation of the auto-inhibited state. Nat Commun, 11, 2020
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6TGC
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![BU of 6tgc by Molmil](/molmil-images/mine/6tgc) | CryoEM structure of the ternary DOCK2-ELMO1-RAC1 complex. | Descriptor: | Dedicator of cytokinesis protein 2, Engulfment and cell motility protein 1, Ras-related C3 botulinum toxin substrate 1 | Authors: | Chang, L, Yang, J, Chang, J.H, Zhang, Z, Boland, A, McLaughlin, S.H, Abu-Thuraia, A, Killoran, R.C, Smith, M.J, Cote, J.F, Barford, D. | Deposit date: | 2019-11-15 | Release date: | 2020-07-29 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Structure of the DOCK2-ELMO1 complex provides insights into regulation of the auto-inhibited state. Nat Commun, 11, 2020
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5V80
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![BU of 5v80 by Molmil](/molmil-images/mine/5v80) | |
5V82
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![BU of 5v82 by Molmil](/molmil-images/mine/5v82) | PIM1 kinase in complex with Cpd17 (1-(6-(4,4-difluoropiperidin-3-yl)pyridin-2-yl)-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine) | Descriptor: | 1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine, Serine/threonine-protein kinase pim-1 | Authors: | Murray, J.M, Wallweber, H. | Deposit date: | 2017-03-21 | Release date: | 2017-05-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.888 Å) | Cite: | Discovery of 5-Azaindazole (GNE-955) as a Potent Pan-Pim Inhibitor with Optimized Bioavailability. J. Med. Chem., 60, 2017
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7JV9
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![BU of 7jv9 by Molmil](/molmil-images/mine/7jv9) | Human CD73 (ecto 5'-nucleotidase) in complex with compound 12 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ... | Authors: | Gibbons, P, Du, X. | Deposit date: | 2020-08-20 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production. J.Med.Chem., 63, 2020
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7JV8
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![BU of 7jv8 by Molmil](/molmil-images/mine/7jv8) | Human CD73 (ecto 5'-nucleotidase) in complex with compound 35 | Descriptor: | 5'-nucleotidase, 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine, CALCIUM ION, ... | Authors: | Gibbons, P, Du, X. | Deposit date: | 2020-08-20 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production. J.Med.Chem., 63, 2020
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5EHP
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![BU of 5ehp by Molmil](/molmil-images/mine/5ehp) | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836 | Descriptor: | 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Stams, T, Fodor, M. | Deposit date: | 2015-10-28 | Release date: | 2016-07-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Allosteric Inhibition of SHP2: Identification of a Potent, Selective, and Orally Efficacious Phosphatase Inhibitor. J.Med.Chem., 59, 2016
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7JVM
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5DGZ
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![BU of 5dgz by Molmil](/molmil-images/mine/5dgz) | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors | Descriptor: | (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | Authors: | Murray, J.M, Wallweber, H, Steffek, M. | Deposit date: | 2015-08-29 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.502 Å) | Cite: | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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5DHJ
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![BU of 5dhj by Molmil](/molmil-images/mine/5dhj) | PIM1 in complex with Cpd4 (3-methyl-5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridine) | Descriptor: | 3-methyl-5-(pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridine, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | Authors: | Murray, J.M, Wallweber, H. | Deposit date: | 2015-08-31 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.457 Å) | Cite: | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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7MSA
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![BU of 7msa by Molmil](/molmil-images/mine/7msa) | GDC-9545 in complex with estrogen receptor alpha | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F. | Deposit date: | 2021-05-10 | Release date: | 2021-06-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer. J.Med.Chem., 64, 2021
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5DIA
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![BU of 5dia by Molmil](/molmil-images/mine/5dia) | PIM1 in complex with Cpd36 ((1S,3S)-N1-(6-(5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)cyclohexane-1,3-diamine) | Descriptor: | (1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine, Serine/threonine-protein kinase pim-1 | Authors: | Murray, J.M, Wallweber, H. | Deposit date: | 2015-08-31 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.964 Å) | Cite: | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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5ZOR
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![BU of 5zor by Molmil](/molmil-images/mine/5zor) | |
6DF6
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![BU of 6df6 by Molmil](/molmil-images/mine/6df6) | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab | Descriptor: | (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, GLYCEROL | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | Deposit date: | 2018-05-14 | Release date: | 2019-02-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha. Bioorg. Med. Chem. Lett., 29, 2019
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6DFN
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![BU of 6dfn by Molmil](/molmil-images/mine/6dfn) | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, ... | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | Deposit date: | 2018-05-15 | Release date: | 2019-02-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha. Bioorg. Med. Chem. Lett., 29, 2019
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7YQ8
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![BU of 7yq8 by Molmil](/molmil-images/mine/7yq8) | Cryo-EM structure of human topoisomerase II beta in complex with DNA and etoposide | Descriptor: | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside, 50-mer DNA, DNA topoisomerase 2-beta, ... | Authors: | Naganuma, M, Ehara, H, Kim, D, Nakagawa, R, Cong, A, Bu, H, Jeong, J, Jang, J, Schellenberg, M.J, Bunch, H, Sekine, S. | Deposit date: | 2022-08-05 | Release date: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | ERK2-topoisomerase II regulatory axis is important for gene activation in immediate early genes. Nat Commun, 14, 2023
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5TF9
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![BU of 5tf9 by Molmil](/molmil-images/mine/5tf9) | |
4R1N
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![BU of 4r1n by Molmil](/molmil-images/mine/4r1n) | |
7C4X
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![BU of 7c4x by Molmil](/molmil-images/mine/7c4x) | |
8I0E
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![BU of 8i0e by Molmil](/molmil-images/mine/8i0e) | Sb3GT1 complex with UDP | Descriptor: | Glycosyltransferase, URIDINE-5'-DIPHOSPHATE | Authors: | Wang, H.T, Wang, Z.L, Ye, M. | Deposit date: | 2023-01-10 | Release date: | 2023-09-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Insights into the missing apiosylation step in flavonoid apiosides biosynthesis of Leguminosae plants. Nat Commun, 14, 2023
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8HZZ
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![BU of 8hzz by Molmil](/molmil-images/mine/8hzz) | GuApiGT (UGT79B74) | Descriptor: | SULFATE ION, apiosyltransferase | Authors: | Wang, H.T, Wang, Z.L, Li, F.D, Ye, M. | Deposit date: | 2023-01-10 | Release date: | 2023-09-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Insights into the missing apiosylation step in flavonoid apiosides biosynthesis of Leguminosae plants. Nat Commun, 14, 2023
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8I0D
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![BU of 8i0d by Molmil](/molmil-images/mine/8i0d) | Sb3GT1 375S/Q377H mutant complex with UDP-Glc | Descriptor: | Glycosyltransferase, URIDINE-5'-DIPHOSPHATE-GLUCOSE | Authors: | Wang, H.T, Wang, Z.L, Ye, M. | Deposit date: | 2023-01-10 | Release date: | 2023-09-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Insights into the missing apiosylation step in flavonoid apiosides biosynthesis of Leguminosae plants. Nat Commun, 14, 2023
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