6JUU
| Crystal structure of ZAK in complex with compound 6r | Descriptor: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide | Authors: | Kong, L.L, Yun, C.H. | Deposit date: | 2019-04-15 | Release date: | 2020-04-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.903 Å) | Cite: | Design, Synthesis, and Structure-Activity Relationships of 1,2,3-Triazole Benzenesulfonamides as New Selective Leucine-Zipper and Sterile-alpha Motif Kinase (ZAK) Inhibitors. J.Med.Chem., 63, 2020
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1S6Q
| CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R147681 | Descriptor: | 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase] | Authors: | Das, K, Arnold, E. | Deposit date: | 2004-01-26 | Release date: | 2004-05-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants. J.Med.Chem., 47, 2004
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6JUT
| Crystal structure of ZAK in complex with compound 6k | Descriptor: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide | Authors: | Kong, L.L, Yun, C.H. | Deposit date: | 2019-04-15 | Release date: | 2019-07-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design, Synthesis, and Structure-Activity Relationships of 1,2,3-Triazole Benzenesulfonamides as New Selective Leucine-Zipper and Sterile-alpha Motif Kinase (ZAK) Inhibitors. J.Med.Chem., 63, 2020
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6HP9
| Structure of the kinase domain of human DDR1 in complex with a 2-Amino-2,3-Dihydro-1H-Indene-5-Carboxamide-based inhibitor | Descriptor: | (2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{H}-indene-5-carboxamide, Epithelial discoidin domain-containing receptor 1 | Authors: | Pinkas, D.M, Fox, A.E, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Structural Genomics Consortium (SGC) | Deposit date: | 2018-09-19 | Release date: | 2019-01-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | 2-Amino-2,3-dihydro-1H-indene-5-carboxamide-Based Discoidin Domain Receptor 1 (DDR1) Inhibitors: Design, Synthesis, and in Vivo Antipancreatic Cancer Efficacy. J.Med.Chem., 62, 2019
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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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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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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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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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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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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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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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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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1SV5
| CRYSTAL STRUCTURE OF K103N MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R165335 | Descriptor: | 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, Reverse Transcriptase | Authors: | Das, K, Arnold, E. | Deposit date: | 2004-03-27 | Release date: | 2004-05-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants J.Med.Chem., 47, 2004
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7YF5
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7X6L
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7X6O
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7XN2
| Crystal structure of CvkR, a novel MerR-type transcriptional regulator | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Alr3614 protein, DI(HYDROXYETHYL)ETHER | Authors: | Liang, Y.J, Zhu, T, Ma, H.L, Lu, X.F, Hess, W.R. | Deposit date: | 2022-04-27 | Release date: | 2023-03-08 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | CvkR is a MerR-type transcriptional repressor of class 2 type V-K CRISPR-associated transposase systems. Nat Commun, 14, 2023
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7VP9
| Crystal structure of human ClpP in complex with ZG111 | Descriptor: | (6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-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: | 2021-10-15 | Release date: | 2022-06-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.552 Å) | Cite: | Aberrant human ClpP activation disturbs mitochondrial proteome homeostasis to suppress pancreatic ductal adenocarcinoma. Cell Chem Biol, 29, 2022
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7VRA
| The crystal structure of EGFR T790M/C797S with the inhibitor HC5476 | Descriptor: | 25-chloro-11-(ethylsulfonyl)-44-morpholino-11H-5,12-dioxa-3-aza-1(3,6)-indola-2(4,2)-pyrimidina-4(1,3)-benzenacyclododecaphane, Epidermal growth factor receptor | Authors: | Zhu, S.J. | Deposit date: | 2021-10-22 | Release date: | 2022-06-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations. J.Med.Chem., 65, 2022
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7VRE
| The crystal structure of EGFR T790M/C797S with the inhibitor HCD2892 | Descriptor: | 5-chloranyl-N-[5-chloranyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine, Epidermal growth factor receptor | Authors: | Zhu, S.J. | Deposit date: | 2021-10-22 | Release date: | 2022-06-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.507 Å) | Cite: | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations. J.Med.Chem., 65, 2022
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7XAF
| The crystal structure of TrkA kinase in complex with 4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo- tetradecaphan-2-yne-45-carboxamide | Descriptor: | 4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo-tetradecaphan-2-yne-45-carboxamide, High affinity nerve growth factor receptor | Authors: | Zhang, Z.M, Wang, Y.J. | Deposit date: | 2022-03-17 | Release date: | 2022-06-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.001182 Å) | Cite: | Discovery of the First Highly Selective and Broadly Effective Macrocycle-Based Type II TRK Inhibitors that Overcome Clinically Acquired Resistance. J.Med.Chem., 65, 2022
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7WYP
| Structure of the SARS-COV-2 main protease with EN102 inhibitor | Descriptor: | 3C-like proteinase, N-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-prop-2-enamide | Authors: | Qin, B, Hou, P, Gao, X, Cui, S. | Deposit date: | 2022-02-16 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Acrylamide fragment inhibitors that induce unprecedented conformational distortions in enterovirus 71 3C and SARS-CoV-2 main protease. Acta Pharm Sin B, 12, 2022
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7WYL
| Structure of the EV71 3Cpro with 337 inhibitor | Descriptor: | 3C protein, N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide | Authors: | Qin, B, Hou, P, Gao, X, Cui, S. | Deposit date: | 2022-02-16 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Acrylamide fragment inhibitors that induce unprecedented conformational distortions in enterovirus 71 3C and SARS-CoV-2 main protease. Acta Pharm Sin B, 12, 2022
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