5SWO
 
 | | Crystal Structure of PI3Kalpha in complex with fragments 4 and 19 | | Descriptor: | 2-methyl-5-nitro-1H-indole, 4-methyl-3-nitropyridin-2-amine, 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 (3.5 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SWG
 | | Crystal Structure of PI3Kalpha in complex with fragments 5 and 21 | | Descriptor: | 1H-benzimidazol-2-amine, CATECHOL, 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 (3.11 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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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: | 2024-10-09 | | 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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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: | 2024-10-23 | | 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
 | | 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: | 2024-10-23 | | 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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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: | 2024-10-30 | | 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
 | | 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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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: | 2024-10-23 | | 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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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: | 2024-10-09 | | 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
 | | 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: | 2024-10-30 | | 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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2GT4
 | | Crystal Structure of the Y103F mutant of the GDP-mannose mannosyl hydrolase in complex with GDP-mannose and MG+2 | | Descriptor: | GDP-mannose mannosyl hydrolase, GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE, MAGNESIUM ION, ... | | Authors: | Gabelli, S.B, Bianchet, M.A, Azurmendi, H.F, Mildvan, A.S, Amzel, L.A. | | Deposit date: | 2006-04-27 | | Release date: | 2006-12-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | X-ray, NMR, and mutational studies of the catalytic cycle of the GDP-mannose mannosyl hydrolase reaction.
Biochemistry, 45, 2006
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2GT2
 | | Structure of the E. coli GDP-mannose mannosyl hydrolase | | Descriptor: | GDP-mannose mannosyl hydrolase | | Authors: | Gabelli, S.B, Bianchet, M.A, Azurmendi, H.F, MIldvan, A.S, Amzel, L.M. | | Deposit date: | 2006-04-27 | | Release date: | 2006-12-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray, NMR, and mutational studies of the catalytic cycle of the GDP-mannose mannosyl hydrolase reaction.
Biochemistry, 45, 2006
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2O1C
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2O5W
 | | Structure of the E. coli dihydroneopterin triphosphate pyrophosphohydrolase in complex with Sm+3 and pyrophosphate | | Descriptor: | PYROPHOSPHATE, SAMARIUM (III) ION, SODIUM ION, ... | | Authors: | Gabelli, S.B, Bianchet, M.A, Amzel, L.M. | | Deposit date: | 2006-12-06 | | Release date: | 2007-08-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure and function of the E. coli dihydroneopterin triphosphate pyrophosphatase: a Nudix enzyme involved in folate biosynthesis.
Structure, 15, 2007
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7STF
 | | Structure of KRAS G12V/HLA-A*03:01 in complex with antibody fragment V2 | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A alpha chain, ... | | Authors: | Wright, K.M, Gabelli, S.B, Miller, M. | | Deposit date: | 2021-11-12 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | ELECTRON MICROSCOPY (3.14 Å) | | Cite: | Hydrophobic interactions dominate the recognition of a KRAS G12V neoantigen.
Nat Commun, 14, 2023
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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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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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2BRA
 | | Structure of N-Terminal FAD Binding motif of mouse MICAL | | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, NEDD9 INTERACTING PROTEIN WITH CALPONIN HOMOLOGY AND LIM DOMAINS | | Authors: | Nadella, M, Bianchet, M.A, Gabelli, S.B, Amzel, L.M. | | Deposit date: | 2005-05-04 | | Release date: | 2005-11-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and activity of the axon guidance protein MICAL.
Proc. Natl. Acad. Sci. U.S.A., 102, 2005
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6MC9
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6B09
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6BUU
 | | Crystal structure of AKT1 (aa 144-480) with a bisubstrate | | Descriptor: | GLY-ARG-PRO-ARG-THR-THR-ZXW-PHE-ALA-GLU, MANGANESE (II) ION, RAC-alpha serine/threonine-protein kinase, ... | | Authors: | Chu, N, Gabelli, S.B, Cole, P.A. | | Deposit date: | 2017-12-11 | | Release date: | 2018-08-22 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Akt Kinase Activation Mechanisms Revealed Using Protein Semisynthesis.
Cell, 174, 2018
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3Q4I
 | | Crystal structure of CDP-Chase in complex with Gd3+ | | Descriptor: | GADOLINIUM ION, Phosphohydrolase (MutT/nudix family protein) | | Authors: | Duong-Ly, K.C, Gabelli, S.B, Amzel, L.M. | | Deposit date: | 2010-12-23 | | Release date: | 2011-07-13 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Nudix Hydrolase CDP-Chase, a CDP-Choline Pyrophosphatase, Is an Asymmetric Dimer with Two Distinct Enzymatic Activities.
J.Bacteriol., 193, 2011
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3Q1P
 | | Crystal structure of CDP-Chase | | Descriptor: | Phosphohydrolase (MutT/nudix family protein), SULFATE ION | | Authors: | Duong-Ly, K.C, Gabelli, S.B, Amzel, L.M. | | Deposit date: | 2010-12-17 | | Release date: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Nudix Hydrolase CDP-Chase, a CDP-Choline Pyrophosphatase, Is an Asymmetric Dimer with Two Distinct Enzymatic Activities.
J.Bacteriol., 193, 2011
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4DZW
 | | Crystal Structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+ | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl pyrophosphate synthase, MAGNESIUM ION, ... | | Authors: | Aripirala, S, Amzel, L.M, Gabelli, S.B. | | Deposit date: | 2012-03-01 | | Release date: | 2013-01-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
J.Med.Chem., 55, 2012
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4DWB
 | | Crystal structure of Trypanosoma cruzi farnesyl diphosphate synthase in complex with [2-(n-pentylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+ | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, ACETATE ION, Farnesyl pyrophosphate synthase, ... | | Authors: | Aripirala, S, Amzel, L.M, Gabelli, S.B. | | Deposit date: | 2012-02-24 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
J.Med.Chem., 55, 2012
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