7TB0
 
 | | E. faecium MurAA in complex with fosfomycin and UNAG | | Descriptor: | CHLORIDE ION, POTASSIUM ION, SODIUM ION, ... | | Authors: | Zhou, Y, Shamoo, Y. | | Deposit date: | 2021-12-21 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Enolpyruvate transferase MurAA A149E , identified during adaptation of Enterococcus faecium to daptomycin, increases stability of MurAA-MurG interaction.
J.Biol.Chem., 299, 2023
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8HTX
 | | Crystal structure of BANP in complex with methylated DNA | | Descriptor: | DNA (5'-D(*CP*TP*CP*TP*(5CM)P*GP*CP*GP*AP*GP*AP*G)-3'), Protein BANP | | Authors: | Zhang, J, Min, J, Liu, K. | | Deposit date: | 2022-12-21 | | Release date: | 2023-05-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural insights into DNA recognition by the BEN domain of the transcription factor BANP.
J.Biol.Chem., 299, 2023
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7YC9
 | | Co-crystal structure of BTK kinase domain with inhibitor | | Descriptor: | (7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, Tyrosine-protein kinase BTK | | Authors: | Zhou, X. | | Deposit date: | 2022-07-01 | | Release date: | 2023-05-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of BGB-8035, a Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase for B-Cell Malignancies and Autoimmune Diseases.
J.Med.Chem., 66, 2023
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1KO6
 | | Crystal Structure of C-terminal Autoproteolytic Domain of Nucleoporin Nup98 | | Descriptor: | Nuclear Pore Complex Protein Nup98 | | Authors: | Hodel, A.E, Hodel, M.R, Griffis, E.R, Hennig, K.A, Ratner, G.A, Songli, X, Powers, M.A. | | Deposit date: | 2001-12-20 | | Release date: | 2002-09-04 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The three-dimensional structure of the autoproteolytic, nuclear pore-targeting domain of the human nucleoporin Nup98.
Mol.Cell, 10, 2002
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5YP6
 | | RORgamma (263-509) complexed with SRC2 and Compound 6 | | Descriptor: | N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide, Nuclear receptor ROR-gamma, SRC2 | | Authors: | Gao, M, Cai, W. | | Deposit date: | 2017-11-01 | | Release date: | 2018-02-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | From ROR gamma t Agonist to Two Types of ROR gamma t Inverse Agonists
ACS Med Chem Lett, 9, 2018
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5YP5
 | | Crystal structure of RORgamma complexed with SRC2 and compound 5d | | Descriptor: | 2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide, Nuclear receptor ROR-gamma, SRC2-2 peptide | | Authors: | Gao, M, Cai, W, Chunwa, C. | | Deposit date: | 2017-11-01 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | From ROR gamma t Agonist to Two Types of ROR gamma t Inverse Agonists
ACS Med Chem Lett, 9, 2018
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7C2L
 | | S protein of SARS-CoV-2 in complex bound with 4A8 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, R.H, Zhang, Y.Y, Guo, Y.Y, Li, Y.N, Xia, L, Zhou, Q. | | Deposit date: | 2020-05-08 | | Release date: | 2020-07-01 | | Last modified: | 2021-02-17 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | A neutralizing human antibody binds to the N-terminal domain of the Spike protein of SARS-CoV-2.
Science, 369, 2020
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7CGW
 | | Complex structure of PD-1 and tislelizumab Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of tislelizumab Fab, Light chain of tislelizumab Fab, ... | | Authors: | Hong, Y, Feng, Y.C, Liu, Y. | | Deposit date: | 2020-07-02 | | Release date: | 2021-04-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Tislelizumab uniquely binds to the CC' loop of PD-1 with slow-dissociated rate and complete PD-L1 blockage.
Febs Open Bio, 11, 2021
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6B4U
 | | Crystal structure of MCL-1 in complex with a BIM competitive inhibitor | | Descriptor: | 7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Judge, R.A, Souers, A.J. | | Deposit date: | 2017-09-27 | | Release date: | 2017-10-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity.
J. Med. Chem., 58, 2015
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6B4L
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8I7X
 | | Crystal structure of human ClpP in complex with ZG36 | | Descriptor: | (6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, mitochondrial | | Authors: | Wang, P.Y, Gan, J.H, Yang, C.-G. | | Deposit date: | 2023-02-02 | | Release date: | 2023-07-19 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Assessment of the structure-activity relationship and antileukemic activity of diacylpyramide compounds as human ClpP agonists.
Eur.J.Med.Chem., 258, 2023
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7WCT
 | | Crystal structure of FGFR4 kinase domain with 7v | | Descriptor: | Fibroblast growth factor receptor 4, GLYCEROL, SULFATE ION, ... | | Authors: | Chen, X.J, Lin, Q.M, Dai, S.Y, Chen, Y.H. | | Deposit date: | 2021-12-20 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.106 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Aminoindazole Derivatives as Highly Selective Covalent Inhibitors of Wild-Type and Gatekeeper Mutant FGFR4.
J.Med.Chem., 65, 2022
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7WCX
 | | Crystal structure of FGFR4(V550M) kinase domain with 7v | | Descriptor: | Fibroblast growth factor receptor 4, SULFATE ION, ~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propanamide | | Authors: | Chen, X.J, Lin, Q.M, Dai, S.Y, Chen, Y.H. | | Deposit date: | 2021-12-20 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.175 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Aminoindazole Derivatives as Highly Selective Covalent Inhibitors of Wild-Type and Gatekeeper Mutant FGFR4.
J.Med.Chem., 65, 2022
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7WCW
 | | Crystal structure of FGFR4(V550L) kinase domain with 7v | | Descriptor: | Fibroblast growth factor receptor 4, SULFATE ION, ~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propanamide | | Authors: | Chen, X.J, Lin, Q.M, Dai, S.Y, Chen, Y.H. | | Deposit date: | 2021-12-20 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.317 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Aminoindazole Derivatives as Highly Selective Covalent Inhibitors of Wild-Type and Gatekeeper Mutant FGFR4.
J.Med.Chem., 65, 2022
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8KH4
 | | Cryo-EM structure of the GPR161-Gs complex | | Descriptor: | CHOLESTEROL, G-protein coupled receptor 161, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Nie, Y, Qiu, Z, Zheng, S, Chen, S. | | Deposit date: | 2023-08-21 | | Release date: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Specific binding of GPR174 by endogenous lysophosphatidylserine leads to high constitutive G s signaling.
Nat Commun, 14, 2023
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8KGK
 | | Cryo-EM structure of the GPR61-Gs complex | | Descriptor: | G-protein coupled receptor 61, 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: | Nie, Y, Qiu, Z, Zheng, S. | | Deposit date: | 2023-08-19 | | Release date: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (3.16 Å) | | Cite: | Specific binding of GPR174 by endogenous lysophosphatidylserine leads to high constitutive G s signaling.
Nat Commun, 14, 2023
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8KH5
 | | Cryo-EM structure of the GPR174-Gs complex bound to endogenous lysoPS | | Descriptor: | CHOLESTEROL, 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: | Nie, Y, Qiu, Z, Zheng, S, Chen, S. | | Deposit date: | 2023-08-21 | | Release date: | 2023-10-18 | | Method: | ELECTRON MICROSCOPY (2.83 Å) | | Cite: | Specific binding of GPR174 by endogenous lysophosphatidylserine leads to high constitutive G s signaling.
Nat Commun, 14, 2023
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7YBX
 | | Crystal structure of FGFR4(V550M) kinase domain with 10z | | Descriptor: | Fibroblast growth factor receptor 4, SULFATE ION, ~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide | | Authors: | Chen, X.J, Lin, Q.M, Chen, Y.H. | | Deposit date: | 2022-06-30 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.233 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors.
J.Med.Chem., 65, 2022
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7YC3
 | | Crystal structure of FGFR4 kinase domain with 10t | | Descriptor: | 6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide, Fibroblast growth factor receptor 4, GLYCEROL, ... | | Authors: | Chen, X.J, Lin, Q.M, Chen, Y.H. | | Deposit date: | 2022-06-30 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.987 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors.
J.Med.Chem., 65, 2022
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7Y4T
 | | Crystal structure of cMET kinase domain bound by compound 9I | | Descriptor: | 2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one, Hepatocyte growth factor receptor | | Authors: | Qu, L.Z, Chen, Y.H. | | Deposit date: | 2022-06-16 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment.
J.Med.Chem., 65, 2022
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7YBO
 | | Crystal structure of FGFR4 kinase domain with 10z | | Descriptor: | Fibroblast growth factor receptor 4, SULFATE ION, ~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide | | Authors: | Chen, X.J, Lin, Q.M, Chen, Y.H. | | Deposit date: | 2022-06-29 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.307 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors.
J.Med.Chem., 65, 2022
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7YC1
 | | Crystal structure of FGFR4 kinase domain with 10d | | Descriptor: | Fibroblast growth factor receptor 4, GLYCEROL, SULFATE ION, ... | | Authors: | Chen, X.J, Lin, Q.M, Chen, Y.H. | | Deposit date: | 2022-06-30 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.535 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors.
J.Med.Chem., 65, 2022
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7YBP
 | | Crystal structure of FGFR4(V550L) kinase domain with 10z | | Descriptor: | Fibroblast growth factor receptor 4, SULFATE ION, ~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide | | Authors: | Chen, X.J, Lin, Q.M, Chen, Y.H. | | Deposit date: | 2022-06-29 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.243 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors.
J.Med.Chem., 65, 2022
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7Y4U
 | | Crystal structure of cMET kinase domain bound by compound 9Y | | Descriptor: | Hepatocyte growth factor receptor, ~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide | | Authors: | Qu, L.Z, Chen, Y.H. | | Deposit date: | 2022-06-16 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment.
J.Med.Chem., 65, 2022
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4U8Z
 | | Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06447475) | | Descriptor: | 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, MANGANESE (II) ION, Serine/threonine-protein kinase 24 | | Authors: | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | | Deposit date: | 2014-08-05 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
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