5SX9
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![BU of 5sx9 by Molmil](/molmil-images/mine/5sx9) | Crystal Structure of PI3Kalpha in complex with fragment 14 | Descriptor: | 4,6-dimethylpyridin-2-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.52 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXF
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![BU of 5sxf by Molmil](/molmil-images/mine/5sxf) | Crystal Structure of PI3Kalpha in complex with fragment 9 | Descriptor: | HYDROXYPHENYL PROPIONIC ACID, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.46 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXK
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![BU of 5sxk by Molmil](/molmil-images/mine/5sxk) | Crystal Structure of PI3Kalpha in complex with fragment 18 | Descriptor: | 2-methylbenzene-1,3-diamine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.55 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXE
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![BU of 5sxe by Molmil](/molmil-images/mine/5sxe) | Crystal Structure of PI3Kalpha in complex with fragments 19 and 28 | Descriptor: | 3-aminobenzonitrile, 4-bromo-1H-imidazole, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.51 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SWT
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![BU of 5swt by Molmil](/molmil-images/mine/5swt) | Crystal Structure of PI3Kalpha in complex with fragments 17 and 27 | Descriptor: | 3-fluoro-4-methoxyaniline, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-08 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.49 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXC
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![BU of 5sxc by Molmil](/molmil-images/mine/5sxc) | Crystal Structure of PI3Kalpha in complex with fragment 8 | Descriptor: | 5-FLUOROURACIL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.55 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SX8
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![BU of 5sx8 by Molmil](/molmil-images/mine/5sx8) | Crystal Structure of PI3Kalpha in complex with fragments 12 and 15 | Descriptor: | 6-methylpyridin-2-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.47 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXJ
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![BU of 5sxj by Molmil](/molmil-images/mine/5sxj) | Crystal Structure of PI3Kalpha in complex with fragment 29 | Descriptor: | BENZHYDROXAMIC ACID, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.42 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXD
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![BU of 5sxd by Molmil](/molmil-images/mine/5sxd) | Crystal Structure of PI3Kalpha in complex with fragment 22 | Descriptor: | 2-methoxybenzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SWP
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![BU of 5swp by Molmil](/molmil-images/mine/5swp) | Crystal Structure of PI3Kalpha in complex with fragments 6 and 24 | Descriptor: | 2-methylcyclohexane-1,3-dione, CHLORIDE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-08 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.41 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXB
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![BU of 5sxb by Molmil](/molmil-images/mine/5sxb) | Crystal Structure of PI3Kalpha in complex with fragment 23 | Descriptor: | ISATOIC ANHYDRIDE, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SWR
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![BU of 5swr by Molmil](/molmil-images/mine/5swr) | Crystal Structure of PI3Kalpha in complex with fragments 20 and 26 | Descriptor: | 2-HYDROXYBENZOIC ACID, 6-hydroxy-3,4-dihydronaphthalen-1(2H)-one, CHLORIDE ION, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-08 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.31 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXA
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![BU of 5sxa by Molmil](/molmil-images/mine/5sxa) | Crystal Structure of PI3Kalpha in complex with fragment 10 | Descriptor: | 2-(trifluoromethyl)-1H-benzimidazol-5-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXI
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![BU of 5sxi by Molmil](/molmil-images/mine/5sxi) | Crystal Structure of PI3Kalpha in complex with fragment 13 | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, trans-cyclohexane-1,4-diol | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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3D62
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![BU of 3d62 by Molmil](/molmil-images/mine/3d62) | Development of Broad-Spectrum Halomethyl Ketone Inhibitors Against Coronavirus Main Protease 3CLpro | Descriptor: | 3C-like proteinase, benzyl (2-oxopropyl)carbamate | Authors: | Bacha, U, Barrila, J, Gabelli, S.B, Kiso, Y, Amzel, L.M, Freire, E. | Deposit date: | 2008-05-18 | Release date: | 2008-07-01 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Development of broad-spectrum halomethyl ketone inhibitors against coronavirus main protease 3CL(pro). Chem.Biol.Drug Des., 72, 2008
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6MBA
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![BU of 6mba by Molmil](/molmil-images/mine/6mba) | Crystal Structure of Human Nav1.4 CTerminal Domain in Complex with apo Calmodulin | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CARBONATE ION, ... | Authors: | Yoder, J, Gabelli, S.B, Amzel, L.M. | Deposit date: | 2018-08-29 | Release date: | 2019-04-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.799 Å) | Cite: | Ca2+-dependent regulation of sodium channels NaV1.4 and NaV1.5 is controlled by the post-IQ motif. Nat Commun, 10, 2019
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2RD0
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![BU of 2rd0 by Molmil](/molmil-images/mine/2rd0) | Structure of a human p110alpha/p85alpha complex | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Huang, C, Gabelli, S.B, Amzel, L.M. | Deposit date: | 2007-09-20 | Release date: | 2007-12-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | The structure of a human p110alpha/p85alpha complex elucidates the effects of oncogenic PI3Kalpha mutations. Science, 318, 2007
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5W6X
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![BU of 5w6x by Molmil](/molmil-images/mine/5w6x) | |
5VY2
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![BU of 5vy2 by Molmil](/molmil-images/mine/5vy2) | Crystal structure of the F36A mutant of HsNUDT16 | Descriptor: | SODIUM ION, U8 snoRNA-decapping enzyme | Authors: | Thirawatananond, P, Gabelli, S.B. | Deposit date: | 2017-05-24 | Release date: | 2018-11-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural analyses of NudT16-ADP-ribose complexes direct rational design of mutants with improved processing of poly(ADP-ribosyl)ated proteins. Sci Rep, 9, 2019
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7R63
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![BU of 7r63 by Molmil](/molmil-images/mine/7r63) | |
5I8U
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![BU of 5i8u by Molmil](/molmil-images/mine/5i8u) | Crystal Structure of the RV1700 (MT ADPRASE) E142Q mutant | Descriptor: | ADP-ribose pyrophosphatase, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | Authors: | Thirawatananond, P, Kang, L.-W, Amzel, L.M, Gabelli, S.B. | Deposit date: | 2016-02-19 | Release date: | 2016-10-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Kinetic and mutational studies of the adenosine diphosphate ribose hydrolase from Mycobacterium tuberculosis. J. Bioenerg. Biomembr., 48, 2016
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1MK1
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![BU of 1mk1 by Molmil](/molmil-images/mine/1mk1) | Structure of the MT-ADPRase in complex with ADPR, a Nudix enzyme | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, ADPR pyrophosphatase | Authors: | Kang, L.-W, Gabelli, S.B, Bianchet, M.A, Cunningham, J.E, O'Handley, S.F, Amzel, L.M. | Deposit date: | 2002-08-28 | Release date: | 2003-08-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure and mechanism of MT-ADPRase, a Nudix hydrolase from Mycobacterium tuberculosis Structure, 11, 2003
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1MP2
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![BU of 1mp2 by Molmil](/molmil-images/mine/1mp2) | Structure of MT-ADPRase (Apoenzyme), a Nudix hydrolase from Mycobacterium tuberculosis | Descriptor: | ADPR pyrophosphatase | Authors: | Kang, L.-W, Gabelli, S.B, Bianchet, M.A, Cunningham, J.E, O'Handley, S.F, Amzel, L.M. | Deposit date: | 2002-09-11 | Release date: | 2003-08-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure and mechanism of MT-ADPRase, a Nudix hydrolase from Mycobacterium tuberculosis Structure, 11, 2003
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1MQE
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![BU of 1mqe by Molmil](/molmil-images/mine/1mqe) | Structure of the MT-ADPRase in complex with gadolidium and ADP-ribose, a Nudix enzyme | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, ADPR pyrophosphatase, GADOLINIUM ION | Authors: | Kang, L.-W, Gabelli, S.B, Bianchet, M.A, Cunningham, J.E, O'Handley, S.F, Amzel, L.M. | Deposit date: | 2002-09-16 | Release date: | 2003-08-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure and mechanism of MT-ADPRase, a Nudix hydrolase from Mycobacterium tuberculosis Structure, 11, 2003
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1MR2
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![BU of 1mr2 by Molmil](/molmil-images/mine/1mr2) | Structure of the MT-ADPRase in complex with 1 Mn2+ ion and AMP-CP (a inhibitor), a nudix enzyme | Descriptor: | ADPR pyrophosphatase, MANGANESE (II) ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER | Authors: | Kang, L.-W, Gabelli, S.B, Bianchet, M.A, Cunningham, J.E, O'Handley, S.F, Amzel, L.M. | Deposit date: | 2002-09-17 | Release date: | 2003-08-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure and mechanism of MT-ADPRase, a Nudix hydrolase from Mycobacterium tuberculosis Structure, 11, 2003
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