5WQC
 
 | | Crystal structure of human orexin 2 receptor bound to the selective antagonist EMPA determined by the synchrotron light source at SPring-8. | | Descriptor: | N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Orexin receptor type 2, ... | | Authors: | Suno, R, Hirata, K, Yamashita, K, Tsujimoto, H, Sasanuma, M, Horita, S, Yamamoto, M, Rosenbaum, D.M, Iwata, S, Shimamura, T, Kobayashi, T. | | Deposit date: | 2016-11-25 | | Release date: | 2017-11-29 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystal Structures of Human Orexin 2 Receptor Bound to the Subtype-Selective Antagonist EMPA
Structure, 26, 2018
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6VRF
 | | ADP bound TTBK2 kinase domain | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Chodaparambil, J.V, Marcotte, D.J. | | Deposit date: | 2020-02-07 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mechanisms of Regulation and Diverse Activities of Tau-Tubulin Kinase (TTBK) Isoforms.
Cell Mol Neurobiol, 41, 2021
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6VVY
 | | Mycobacterium tuberculosis WT RNAP transcription open promoter complex with Sorangicin | | Descriptor: | DNA (65-MER), DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | Authors: | Lilic, M, Boyaci, H, Chen, J, Darst, S.A, Campbell, E.A. | | Deposit date: | 2020-02-18 | | Release date: | 2020-10-21 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.42 Å) | | Cite: | The antibiotic sorangicin A inhibits promoter DNA unwinding in a Mycobacterium tuberculosis rifampicin-resistant RNA polymerase.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5WDF
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5WS3
 | | Crystal structures of human orexin 2 receptor bound to the selective antagonist EMPA determined by serial femtosecond crystallography at SACLA | | Descriptor: | N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Orexin receptor type 2, ... | | Authors: | Suno, R, Kimura, K, Nakane, T, Yamashita, K, Wang, J, Fujiwara, T, Yamanaka, Y, Im, D, Tsujimoto, H, Sasanuma, M, Horita, S, Hirokawa, T, Nango, E, Tono, K, Kameshima, T, Hatsui, T, Joti, Y, Yabashi, M, Shimamoto, K, Yamamoto, M, Rosenbaum, D.M, Iwata, S, Shimamura, T, Kobayashi, T. | | Deposit date: | 2016-12-05 | | Release date: | 2017-12-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of Human Orexin 2 Receptor Bound to the Subtype-Selective Antagonist EMPA.
Structure, 26, 2018
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5WIU
 | | Structure of the human D4 Dopamine receptor in complex with Nemonapride | | Descriptor: | D(4) dopamine receptor, soluble cytochrome b562 chimera, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wacker, D, Wang, S, Levit, A, Che, T, Betz, R.M, McCorvy, J.D, Venkatakrishnan, A.J, Huang, X.-P, Dror, R.O, Shoichet, B.K, Roth, B.L. | | Deposit date: | 2017-07-20 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | D4 dopamine receptor high-resolution structures enable the discovery of selective agonists.
Science, 358, 2017
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5WZX
 | | Structural basis for a pentacyclic oleanane-type triterpenoid as a ligand of FXR | | Descriptor: | (4aR,6aR,6aS,6bS,8aS,9R,12aR,14bR)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanylidene-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, (R,R)-2,3-BUTANEDIOL, Bile acid receptor, ... | | Authors: | Lu, Y, Li, Y. | | Deposit date: | 2017-01-19 | | Release date: | 2018-01-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Identification of an Oleanane-Type Triterpene Hedragonic Acid as a Novel Farnesoid X Receptor Ligand with Liver Protective Effects and Anti-inflammatory Activity
Mol. Pharmacol., 93, 2018
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5X2L
 | | Crystal Structure of Human Serine Racemase | | Descriptor: | MAGNESIUM ION, PYRIDOXAL-5'-PHOSPHATE, Serine racemase | | Authors: | Obita, T, Matsumoto, K, Mori, H, Toyooka, N, Mizuguchi, M. | | Deposit date: | 2017-02-01 | | Release date: | 2018-01-31 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.806 Å) | | Cite: | Design, synthesis, and evaluation of novel inhibitors for wild-type human serine racemase.
Bioorg. Med. Chem. Lett., 2017
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6PIU
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6PIY
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-2 (NR02-61) | | Descriptor: | 1,2-ETHANEDIOL, 1-methylcyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, NS3/4A protease, ... | | Authors: | Zephyr, J, Schiffer, C.A. | | Deposit date: | 2019-06-27 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.862 Å) | | Cite: | Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
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5WFP
 | | Ligand-bound Ras:SOS:Ras complex | | Descriptor: | 6-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ... | | Authors: | Sun, Q, Phan, J, Burns, M.C, Fesik, S.W. | | Deposit date: | 2017-07-12 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling.
Anal. Biochem., 548, 2018
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6W5H
 | | 1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5d | | Descriptor: | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
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5WGI
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6VND
 | | Quaternary Complex of human dihydroorotate dehydrogenase (DHODH) with flavin mononucleotide (FMN), orotic acid and AG-636 | | Descriptor: | 1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-01-29 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Selective Vulnerability to Pyrimidine Starvation in Hematologic Malignancies Revealed by AG-636, a Novel Clinical-Stage Inhibitor of Dihydroorotate Dehydrogenase.
Mol.Cancer Ther., 19, 2020
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6PIX
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6VVV
 | | Crystal structure of a Mycobacterium smegmatis transcription initiation complex with Rifampicin-resistant RNA polymerase | | Descriptor: | DNA (26-MER), DNA (31-MER), DNA-directed RNA polymerase subunit alpha, ... | | Authors: | Lilic, M, Darst, S.A, Campbell, E.A. | | Deposit date: | 2020-02-18 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The antibiotic sorangicin A inhibits promoter DNA unwinding in a Mycobacterium tuberculosis rifampicin-resistant RNA polymerase.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5W96
 | | Solution structure of phage derived peptide inhibitor of frizzled 7 receptor | | Descriptor: | Fz7 binding peptide | | Authors: | Nile, A.H, de Sousa e Melo, F, Mukund, S, Piskol, R, Hansen, S, Zhou, L, Zhang, Y, Fu, Y, Gogol, E.B, Komuves, L.G, Modrusan, Z, Angers, S, Franke, Y, Koth, C, Fairbrother, W.J, Wang, W, de Sauvage, F.J, Hannoush, R.N. | | Deposit date: | 2017-06-22 | | Release date: | 2018-04-18 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | A selective peptide inhibitor of Frizzled 7 receptors disrupts intestinal stem cells.
Nat. Chem. Biol., 14, 2018
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6VKC
 | | Crystal Structure of Inhibitor JNJ-36811054 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | 3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one, CHLORIDE ION, D(-)-TARTARIC ACID, ... | | Authors: | McLellan, J.S. | | Deposit date: | 2020-01-20 | | Release date: | 2020-05-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of 3-({5-Chloro-1-[3-(methylsulfonyl)propyl]-1H-indol-2-yl}methyl)-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one (JNJ-53718678), a Potent and Orally Bioavailable Fusion Inhibitor of Respiratory Syncytial Virus.
J.Med.Chem., 63, 2020
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5WFQ
 | | Ligand-bound Ras:SOS:Ras complex | | Descriptor: | 7-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ... | | Authors: | Sun, Q, Phan, J, Burns, M.C, Fesik, S.W. | | Deposit date: | 2017-07-12 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling.
Anal. Biochem., 548, 2018
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8XB0
 | | Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with SAM and Compound 292 | | Descriptor: | 1,2-ETHANEDIOL, 7-chloranyl-5-(2-cyclopropylpyridin-3-yl)-8-fluoranyl-2-methyl-pyrazolo[3,4-c]quinolin-4-one, CHLORIDE ION, ... | | Authors: | Tong, S.L, Zhang, G.P. | | Deposit date: | 2023-12-05 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with High Selectivity, Brain Penetration, and In Vivo Efficacy.
J.Med.Chem., 67, 2024
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8ZM2
 | | Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 16 | | Descriptor: | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, methyl (9~{R})-9-oxidanyl-9-(trifluoromethyl)fluorene-4-carboxylate | | Authors: | Akai, S, Orita, T, Nomura, A, Adachi, T. | | Deposit date: | 2024-05-22 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Design and synthesis of novel fluorene derivatives as inhibitors of pyruvate dehydrogenase kinase.
Bioorg.Med.Chem.Lett., 109, 2024
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6VKD
 | | Crystal Structure of Inhibitor JNJ-36689282 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | 1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one, CHLORIDE ION, Prefusion RSV F (DS-Cav1), ... | | Authors: | McLellan, J.S. | | Deposit date: | 2020-01-20 | | Release date: | 2020-05-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of 3-({5-Chloro-1-[3-(methylsulfonyl)propyl]-1H-indol-2-yl}methyl)-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one (JNJ-53718678), a Potent and Orally Bioavailable Fusion Inhibitor of Respiratory Syncytial Virus.
J.Med.Chem., 63, 2020
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5W8B
 | | Carbonic anhydrase II in complex with activating histamine pyridinium derivative | | Descriptor: | 1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Bhatt, A, Ilies, M, McKenna, R. | | Deposit date: | 2017-06-21 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Crystal Structure of Carbonic Anhydrase II in Complex with an Activating Ligand: Implications in Neuronal Function.
Mol. Neurobiol., 55, 2018
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8XAR
 | | Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with SAM and Compound 54 | | Descriptor: | 1,2-ETHANEDIOL, 7-chloranyl-2-ethyl-5-pyridin-3-yl-pyrazolo[3,4-c]quinolin-4-one, CHLORIDE ION, ... | | Authors: | Zheng, J.Y, Zhang, G.P, Li, J.J, Tong, S.L. | | Deposit date: | 2023-12-05 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with High Selectivity, Brain Penetration, and In Vivo Efficacy.
J.Med.Chem., 67, 2024
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6W5J
 | | 1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 7d | | Descriptor: | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
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