2KE4
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5A16
| Crystal structure of Fab4201 raised against Human Erythrocyte Anion Exchanger 1 | Descriptor: | FAB4201 HEAVY CHAIN | Authors: | Arakawa, T, Kobayashi-Yugiri, T, Alguel, Y, Weyand, S, Iwanari, H, Hatae, H, Iwata, M, Abe, Y, Hino, T, Ikeda-Suno, C, Kuma, H, Kang, D, Murata, T, Hamakubo, T, Cameron, A, Kobayashi, T, Hamasaki, N, Iwata, S. | Deposit date: | 2015-04-28 | Release date: | 2015-06-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of the Anion Exchanger Domain of Human Erythrocyte Band 3 Science, 350, 2015
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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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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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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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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
| 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
| 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
| 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
| 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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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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6VQL
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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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6LIO
| Crystal structure of human PDK2 complexed with GM67520 | Descriptor: | 4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]cyclohexane-1-carboxylic acid, GLYCEROL, SULFATE ION, ... | Authors: | Kang, J, Kim, J. | Deposit date: | 2019-12-12 | Release date: | 2020-09-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.76 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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6LIL
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6LXY
| IRAK4 in complex with inhibitor | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide, SULFATE ION | Authors: | Ghosh, K, Bose, S. | Deposit date: | 2020-02-12 | Release date: | 2020-11-25 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Optimization of Nicotinamides as Potent and Selective IRAK4 Inhibitors with Efficacy in a Murine Model of Psoriasis. Acs Med.Chem.Lett., 11, 2020
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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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7BQK
| The structure of PdxI in complex with its substrate analogue | Descriptor: | 1,2-ETHANEDIOL, 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-oxidanyl-1H-pyridin-2-one, GLYCEROL, ... | Authors: | Cai, Y.J, Ohashi, M, Zhou, J.H, Tang, Y. | Deposit date: | 2020-03-24 | Release date: | 2020-10-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | An enzymatic Alder-ene reaction. Nature, 586, 2020
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7BQL
| The crystal structure of PdxI complex with the Alder-ene adduct | Descriptor: | 3-[(1R,2S,4R,6S)-2-ethenyl-4,6-dimethyl-cyclohexyl]-4-oxidanyl-1H-pyridin-2-one, DI(HYDROXYETHYL)ETHER, Methyltransf_2 domain-containing protein | Authors: | Cai, Y.J, Ohashi, M, Zhou, J.H, Tang, Y. | Deposit date: | 2020-03-24 | Release date: | 2020-10-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.396 Å) | Cite: | An enzymatic Alder-ene reaction. Nature, 586, 2020
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7BQJ
| The structure of PdxI | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Methyltransf_2 domain-containing protein, ... | Authors: | Cai, Y.J, Ohashi, M, Zhou, J.H, Tang, Y. | Deposit date: | 2020-03-24 | Release date: | 2020-10-14 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | An enzymatic Alder-ene reaction. Nature, 586, 2020
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7BQO
| The structure of HpiI in complex with its substrate analogue | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-oxidanyl-1H-pyridin-2-one, GLYCEROL, ... | Authors: | Cai, Y.J, Ohashi, M, Zhou, J.H, Tang, Y. | Deposit date: | 2020-03-25 | Release date: | 2020-10-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | An enzymatic Alder-ene reaction. Nature, 586, 2020
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7BQP
| The structure of HpiI | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Cai, Y.J, Ohashi, M, Zhou, J.H, Tang, Y. | Deposit date: | 2020-03-25 | Release date: | 2020-10-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | An enzymatic Alder-ene reaction. Nature, 586, 2020
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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
| 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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