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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7YF5
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1S6P
| CRYSTAL STRUCTURE OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R100943 | Descriptor: | 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA, MAGNESIUM ION, 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 (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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1S9E
| CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R129385 | Descriptor: | 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase], POL polyprotein [Contains:Reverse transcriptase] | Authors: | Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E. | Deposit date: | 2004-02-04 | Release date: | 2004-05-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 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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1S9G
| CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R120394. | Descriptor: | 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase] | Authors: | Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E. | Deposit date: | 2004-02-04 | Release date: | 2004-05-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.8 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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1SUQ
| CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R185545 | Descriptor: | (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL, MAGNESIUM ION, REVERSE TRANSCRIPTASE | Authors: | Das, K, Arnold, E. | Deposit date: | 2004-03-26 | 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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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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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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7X6O
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7X6L
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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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6JRK
| The structure of co-crystals of 8r-B-EGFR WT complex | Descriptor: | 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one, Epidermal growth factor receptor | Authors: | Zhu, S.J, Yun, C.H. | Deposit date: | 2019-04-04 | Release date: | 2020-04-15 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.796 Å) | Cite: | Structure-Based Design of 5-Methylpyrimidopyridone Derivatives as New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFRL858R/T790M/C797S). J.Med.Chem., 62, 2019
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6JRJ
| The structure of co-crystals of 8r-B-EGFR T790M/C797S complex | Descriptor: | 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one, Epidermal growth factor receptor | Authors: | Zhu, S.J, Yun, C.H. | Deposit date: | 2019-04-04 | Release date: | 2020-04-15 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.943 Å) | Cite: | Structure-Based Design of 5-Methylpyrimidopyridone Derivatives as New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFRL858R/T790M/C797S). J.Med.Chem., 62, 2019
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6JRX
| EGFR T790M/C797S in complex with compound 6i | Descriptor: | Epidermal growth factor receptor, N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide | Authors: | Zhu, S.J, Yun, C.H. | Deposit date: | 2019-04-06 | Release date: | 2020-04-15 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.201 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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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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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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6LYH
| Crystal structure of tea N9-methyltransferase CkTcS in complex with SAH and 1,3,7-trimethyluric acid | Descriptor: | 1,3,7-trimethyl-9H-purine-2,6,8-trione, N-methyltransferase CkTcS, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Wang, Y, Zhang, Z.-M. | Deposit date: | 2020-02-14 | Release date: | 2020-03-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.15000319 Å) | Cite: | Identification and characterization of N9-methyltransferase involved in converting caffeine into non-stimulatory theacrine in tea. Nat Commun, 11, 2020
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6LYI
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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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7WYO
| Structure of the EV71 3Cpro with 338 inhibitor | Descriptor: | 3C protein, N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)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 (1.402 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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