8F0Y
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![BU of 8f0y by Molmil](/molmil-images/mine/8f0y) | Lipocalin-like Milk protein-1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Milk protein | Authors: | Subramanian, R, KanagaVijayan, D, Shantakumar, R.P.S. | Deposit date: | 2022-11-04 | Release date: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Variability in phenylalanine side chain conformations facilitates broad substrate tolerance of fatty acid binding in cockroach milk proteins. Plos One, 18, 2023
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6UL5
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![BU of 6ul5 by Molmil](/molmil-images/mine/6ul5) | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile, MAGNESIUM ION, ... | Authors: | Ruiz, F.X, Pilch, A, Arnold, E. | Deposit date: | 2019-10-06 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives as Novel HIV-1 NNRTIs with Highly Improved Resistance Profiles and Low Activity for the hERG Ion Channel. J.Med.Chem., 63, 2020
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7KWU
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![BU of 7kwu by Molmil](/molmil-images/mine/7kwu) | Crystal Structure of HIV-1 RT in Complex with 16c (K07-15) | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide, MAGNESIUM ION, ... | Authors: | Ruiz, F.X, Arnold, E. | Deposit date: | 2020-12-02 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | 2,4,5-Trisubstituted Pyrimidines as Potent HIV-1 NNRTIs: Rational Design, Synthesis, Activity Evaluation, and Crystallographic Studies. J.Med.Chem., 64, 2021
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7Q02
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![BU of 7q02 by Molmil](/molmil-images/mine/7q02) | Zn-free structure of lipocalin-like Milk protein, inspired from Diploptera punctata, expressed in Saccharomyces cerevisiae | Descriptor: | Milk protein, PALMITOLEIC ACID | Authors: | Banerjee, S, Dhanabalan, K.V, Ramaswamy, S. | Deposit date: | 2021-10-14 | Release date: | 2021-12-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structure of recombinantly expressed cockroach Lili-Mip protein in glycosylated and deglycosylated forms. Biochim Biophys Acta Gen Subj, 1866, 2022
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3HEM
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![BU of 3hem by Molmil](/molmil-images/mine/3hem) | |
6URC
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![BU of 6urc by Molmil](/molmil-images/mine/6urc) | Crystal structure of IRE1a in complex with compound 18 | Descriptor: | 2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide, GLYCEROL, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Wallweber, H.H, Wang, W. | Deposit date: | 2019-10-23 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Disruption of IRE1 alpha through its kinase domain attenuates multiple myeloma. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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8UVL
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![BU of 8uvl by Molmil](/molmil-images/mine/8uvl) | Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site | Descriptor: | 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A. | Deposit date: | 2023-11-03 | Release date: | 2024-05-29 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model. J.Med.Chem., 67, 2024
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3BE1
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![BU of 3be1 by Molmil](/molmil-images/mine/3be1) | Dual specific bH1 Fab in complex with the extracellular domain of HER2/ErbB-2 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab Fragment-Heavy Chain, ... | Authors: | Bostrom, J.M, Wiesmann, C, Appleton, B.A. | Deposit date: | 2007-11-15 | Release date: | 2008-11-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Variants of the antibody herceptin that interact with HER2 and VEGF at the antigen binding site Science, 323, 2009
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3BDY
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![BU of 3bdy by Molmil](/molmil-images/mine/3bdy) | Dual specific bH1 Fab in complex with VEGF | Descriptor: | Fab Fragment -Heavy Chain, Fab Fragment -Light Chain, GLYCEROL, ... | Authors: | Bostrom, J.M, Wiesmann, C, Appleton, B.A. | Deposit date: | 2007-11-15 | Release date: | 2008-11-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Variants of the antibody herceptin that interact with HER2 and VEGF at the antigen binding site Science, 323, 2009
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4W63
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![BU of 4w63 by Molmil](/molmil-images/mine/4w63) | TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-BENZOFURAN HYBRID INHIBITOR | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Pesaresi, A, Samez, S, Lamba, D. | Deposit date: | 2014-08-20 | Release date: | 2015-09-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Novel Tacrine-Benzofuran Hybrids as Potent Multitarget-Directed Ligands for the Treatment of Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and X-ray Crystallography. J.Med.Chem., 59, 2016
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6VQL
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![BU of 6vql by Molmil](/molmil-images/mine/6vql) | |
8FE8
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![BU of 8fe8 by Molmil](/molmil-images/mine/8fe8) | Crystal Structure of HIV-1 RT in Complex with the non-nucleoside inhibitor 18b1 | Descriptor: | 1,2-ETHANEDIOL, 5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile, Reverse transcriptase p51, ... | Authors: | Rumrill, S, Ruiz, F.X, Arnold, E. | Deposit date: | 2022-12-05 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of diarylpyrimidine derivatives bearing piperazine sulfonyl as potent HIV-1 nonnucleoside reverse transcriptase inhibitors. Commun Chem, 6, 2023
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8WC7
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![BU of 8wc7 by Molmil](/molmil-images/mine/8wc7) | Cryo-EM structure of the ZH8667-bound mTAAR1-Gs complex | Descriptor: | 2-[4-(3-fluorophenyl)phenyl]ethanamine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Rong, N.K, Guo, L.L, Zhang, M.H, Li, Q, Yang, F, Sun, J.P. | Deposit date: | 2023-09-11 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural and signaling mechanisms of TAAR1 enabled preferential agonist design. Cell, 186, 2023
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8WCA
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![BU of 8wca by Molmil](/molmil-images/mine/8wca) | Cryo-EM structure of the PEA-bound hTAAR1-Gs complex | Descriptor: | 2-PHENYLETHYLAMINE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Rong, N.K, Guo, L.L, Zhang, M.H, Li, Q, Yang, F, Sun, J.P. | Deposit date: | 2023-09-11 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.48 Å) | Cite: | Structural and signaling mechanisms of TAAR1 enabled preferential agonist design. Cell, 186, 2023
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8WCB
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![BU of 8wcb by Molmil](/molmil-images/mine/8wcb) | Cryo-EM structure of the CHA-bound mTAAR1-Gq complex | Descriptor: | CYCLOHEXYLAMMONIUM ION, Engineered G-alpha-q subunit, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Rong, N.K, Guo, L.L, Zhang, M.H, Li, Q, Yang, F, Sun, J.P. | Deposit date: | 2023-09-11 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural and signaling mechanisms of TAAR1 enabled preferential agonist design. Cell, 186, 2023
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8WC3
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![BU of 8wc3 by Molmil](/molmil-images/mine/8wc3) | Cryo-EM structure of the SEP363856-bound mTAAR1-Gs complex | Descriptor: | 1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Rong, N.K, Guo, L.L, Zhang, M.H, Li, Q, Yang, F, Sun, J.P. | Deposit date: | 2023-09-11 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural and signaling mechanisms of TAAR1 enabled preferential agonist design. Cell, 186, 2023
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8WC4
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![BU of 8wc4 by Molmil](/molmil-images/mine/8wc4) | Cryo-EM structure of the ZH8651-bound mTAAR1-Gs complex | Descriptor: | 2-(4-bromophenyl)ethanamine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Rong, N.K, Guo, L.L, Zhang, M.H, Li, Q, Yang, F, Sun, J.P. | Deposit date: | 2023-09-11 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural and signaling mechanisms of TAAR1 enabled preferential agonist design. Cell, 186, 2023
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8WC9
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![BU of 8wc9 by Molmil](/molmil-images/mine/8wc9) | Cryo-EM structure of the ZH8651-bound mTAAR1-Gq complex | Descriptor: | 2-(4-bromophenyl)ethanamine, Engineered G-alpha-q subunit, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Rong, N.K, Guo, L.L, Zhang, M.H, Li, Q, Yang, F, Sun, J.P. | Deposit date: | 2023-09-11 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural and signaling mechanisms of TAAR1 enabled preferential agonist design. Cell, 186, 2023
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8WC8
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![BU of 8wc8 by Molmil](/molmil-images/mine/8wc8) | Cryo-EM structure of the ZH8651-bound hTAAR1-Gs complex | Descriptor: | 2-(4-bromophenyl)ethanamine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Rong, N.K, Guo, L.L, Zhang, M.H, Li, Q, Yang, F, Sun, J.P. | Deposit date: | 2023-09-11 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural and signaling mechanisms of TAAR1 enabled preferential agonist design. Cell, 186, 2023
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8WC6
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![BU of 8wc6 by Molmil](/molmil-images/mine/8wc6) | Cryo-EM structure of the PEA-bound mTAAR1-Gs complex | Descriptor: | 2-PHENYLETHYLAMINE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Rong, N.K, Guo, L.L, Zhang, M.H, Li, Q, Yang, F, Sun, J.P. | Deposit date: | 2023-09-11 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural and signaling mechanisms of TAAR1 enabled preferential agonist design. Cell, 186, 2023
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8WC5
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![BU of 8wc5 by Molmil](/molmil-images/mine/8wc5) | Cryo-EM structure of the TMA-bound mTAAR1-Gs complex | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | Authors: | Rong, N.K, Guo, L.L, Zhang, M.H, Li, Q, Yang, F, Sun, J.P. | Deposit date: | 2023-09-11 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural and signaling mechanisms of TAAR1 enabled preferential agonist design. Cell, 186, 2023
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8WCC
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![BU of 8wcc by Molmil](/molmil-images/mine/8wcc) | Cryo-EM structure of the CHA-bound mTAAR1 complex | Descriptor: | CYCLOHEXYLAMMONIUM ION, Trace amine-associated receptor 1 | Authors: | Rong, N.K, Guo, L.L, Zhang, M.H, Li, Q, Yang, F, Sun, J.P. | Deposit date: | 2023-09-11 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.04 Å) | Cite: | Structural and signaling mechanisms of TAAR1 enabled preferential agonist design. Cell, 186, 2023
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8X73
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![BU of 8x73 by Molmil](/molmil-images/mine/8x73) | Crystal structure of Peroxiredoxin I in complex with compound 19-069 | Descriptor: | Peroxiredoxin-1, methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate | Authors: | Zhang, H, Luo, C. | Deposit date: | 2023-11-22 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors. J.Med.Chem., 67, 2024
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8X71
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![BU of 8x71 by Molmil](/molmil-images/mine/8x71) | Crystal structure of Peroxiredoxin I in complex with compound 19-064 | Descriptor: | Peroxiredoxin-1, methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate | Authors: | Zhang, H, Luo, C. | Deposit date: | 2023-11-22 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors. J.Med.Chem., 67, 2024
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6LIN
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![BU of 6lin by Molmil](/molmil-images/mine/6lin) | Crystal structure of human PDK2 complexed with GM10030 | Descriptor: | 4-[[[4-[3,5-bis(fluoranyl)-4-(4-oxidanyl-4-oxidanylidene-butoxy)phenyl]-5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]benzoic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Kang, J, Kim, J. | Deposit date: | 2019-12-12 | Release date: | 2020-09-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Structural basis for the inhibition of PDK2 by novel ATP- and lipoyl-binding site targeting compounds. Biochem.Biophys.Res.Commun., 527, 2020
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