3UO9
| Crystal Structure of Human GAC in Complex with Glutamate and BPTES | Descriptor: | GLYCEROL, Glutaminase kidney isoform, mitochondrial, ... | Authors: | DeLaBarre, B, Gross, S, Cheng, F, Gao, Y, Jha, A, Jiang, F, Song, J.J, Wei, W, Hurov, J.B. | Deposit date: | 2011-11-16 | Release date: | 2011-12-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Full-length human glutaminase in complex with an allosteric inhibitor. Biochemistry, 50, 2011
|
|
3UNW
| Crystal Structure of Human GAC in Complex with Glutamate | Descriptor: | GLUTAMIC ACID, Glutaminase kidney isoform, mitochondrial | Authors: | DeLaBarre, B, Gross, S, Cheng, F, Gao, Y, Jha, A, Jiang, F, Song, J.J, Wie, W, Hurov, J. | Deposit date: | 2011-11-16 | Release date: | 2011-12-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Full-length human glutaminase in complex with an allosteric inhibitor. Biochemistry, 50, 2011
|
|
3NAD
| Crystal Structure of Phenolic Acid Decarboxylase from Bacillus pumilus UI-670 | Descriptor: | Ferulate decarboxylase, SULFATE ION | Authors: | Matte, A, Grosse, S, Bergeron, H, Abokitse, K, Lau, P.C.K. | Deposit date: | 2010-06-01 | Release date: | 2010-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structural analysis of Bacillus pumilus phenolic acid decarboxylase, a lipocalin-fold enzyme. Acta Crystallogr.,Sect.F, 66, 2010
|
|
8FU3
| Structure Of Respiratory Syncytial Virus Polymerase with Novel Non-Nucleoside Inhibitor | Descriptor: | 8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide, Phosphoprotein, RNA-directed RNA polymerase L | Authors: | Yu, X, Abeywickrema, P, Bonneux, B, Behera, I, Jacoby, E, Fung, A, Adhikary, S, Bhaumik, A, Carbajo, R.J, Bruyn, S.D, Miller, R, Patrick, A, Pham, Q, Piassek, M, Verheyen, N, Shareef, A, Sutto-Ortiz, P, Ysebaert, N, Vlijmen, H.V, Jonckers, T.H.M, Herschke, F, McLellan, J.S, Decroly, E, Fearns, R, Grosse, S, Roymans, D, Sharma, S, Rigaux, P, Jin, Z. | Deposit date: | 2023-01-16 | Release date: | 2023-11-01 | Method: | ELECTRON MICROSCOPY (2.88 Å) | Cite: | Structural and mechanistic insights into the inhibition of respiratory syncytial virus polymerase by a non-nucleoside inhibitor. Commun Biol, 6, 2023
|
|
3ZM3
| Catalytic domain of human SHP2 | Descriptor: | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 11 | Authors: | Bohm, K, Schuetz, A, Roske, Y, Heinemann, U. | Deposit date: | 2013-02-04 | Release date: | 2014-04-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Selective Inhibitors of the Protein Tyrosine Phosphatase Shp2 Block Cellular Motility and Growth of Cancer Cells in Vitro and in Vivo. Chemmedchem, 10, 2015
|
|
3ZM1
| Catalytic domain of human SHP2 | Descriptor: | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 11 | Authors: | Bohm, K, Schuetz, A, Roske, Y, Heinemann, U. | Deposit date: | 2013-02-04 | Release date: | 2014-04-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Selective Inhibitors of the Protein Tyrosine Phosphatase Shp2 Block Cellular Motility and Growth of Cancer Cells in Vitro and in Vivo. Chemmedchem, 10, 2015
|
|
3ZM0
| Catalytic domain of human SHP2 | Descriptor: | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 11 | Authors: | Bohm, K, Schuetz, A, Roske, Y, Heinemann, U. | Deposit date: | 2013-02-04 | Release date: | 2014-04-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Selective Inhibitors of the Protein Tyrosine Phosphatase Shp2 Block Cellular Motility and Growth of Cancer Cells in Vitro and in Vivo. Chemmedchem, 10, 2015
|
|
3ZM2
| Catalytic domain of human SHP2 | Descriptor: | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 11 | Authors: | Bohm, K, Schuetz, A, Roske, Y, Heinemann, U. | Deposit date: | 2013-02-04 | Release date: | 2014-04-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Selective Inhibitors of the Protein Tyrosine Phosphatase Shp2 Block Cellular Motility and Growth of Cancer Cells in Vitro and in Vivo. Chemmedchem, 10, 2015
|
|
6YZ3
| PqsR (MvfR) in complex with antagonist 19 | Descriptor: | 1,2-ETHANEDIOL, 6-chloranyl-3-[(2-hexyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one, LysR family transcriptional regulator | Authors: | Richardson, W.K, Emsley, J. | Deposit date: | 2020-05-06 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR. Eur.J.Med.Chem., 208, 2020
|
|
6Z07
| PqsR (MvfR) in complex with antagonist 12 | Descriptor: | 3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one, GLYCEROL, Transcriptional regulator MvfR | Authors: | Richardson, W.K, Emsley, J. | Deposit date: | 2020-05-07 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR. Eur.J.Med.Chem., 208, 2020
|
|
6Z5K
| PqsR (MvfR) in complex with antagonist 18 | Descriptor: | 6-chloranyl-3-[(2-pentyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one, Transcriptional regulator MvfR | Authors: | Richardson, W.K, Emsley, J. | Deposit date: | 2020-05-26 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.201 Å) | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR. Eur.J.Med.Chem., 208, 2020
|
|
6Z17
| PqsR (MvfR) in complex with antagonist 6 | Descriptor: | 6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one, Transcriptional regulator MvfR | Authors: | Richardson, W.K, Emsley, J. | Deposit date: | 2020-05-12 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR. Eur.J.Med.Chem., 208, 2020
|
|
5I96
| Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with AG-221 (Enasidenib) Inhibitor. | Descriptor: | 2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol, ACETATE ION, CALCIUM ION, ... | Authors: | Wei, W, Zhang, B, Jin, L, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K. | Deposit date: | 2016-02-19 | Release date: | 2017-03-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations. Cancer Discov, 7, 2017
|
|
5I95
| Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase R140Q Mutant Homodimer bound to NADPH and alpha-Ketoglutaric acid | Descriptor: | 2-OXOGLUTARIC ACID, ACETATE ION, CALCIUM ION, ... | Authors: | Zhang, B, Jin, L, Wu, W, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K. | Deposit date: | 2016-02-19 | Release date: | 2017-03-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations. Cancer Discov, 7, 2017
|
|
4G1N
| PKM2 in complex with an activator | Descriptor: | MAGNESIUM ION, N-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)quinoline-8-sulfonamide, OXALATE ION, ... | Authors: | Kung, C, Hixon, J, Dang, L, DeLaBarre, B, Qian, K.C. | Deposit date: | 2012-07-10 | Release date: | 2012-10-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Small Molecule Activation of PKM2 in Cancer Cells Induces Serine Auxotrophy. Chem.Biol., 19, 2012
|
|
7RWG
| "Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-43192 | Descriptor: | (8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7(6H)-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Jin, L, Padyana, A.K. | Deposit date: | 2021-08-19 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J.Med.Chem., 65, 2022
|
|
7RW5
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 1 | Descriptor: | (3'R)-N-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-5H,7H-spiro[pyrano[4,3-d]pyrimidine-8,3'-pyrrolidin]-2-amine, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Jin, L, Padyana, A.K. | Deposit date: | 2021-08-19 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J.Med.Chem., 65, 2022
|
|
7RWH
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-41998 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol, CHLORIDE ION, ... | Authors: | Jin, L, Padyana, A.K. | Deposit date: | 2021-08-19 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J.Med.Chem., 65, 2022
|
|
7RW7
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 9 | Descriptor: | (3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Jin, L, Padyana, A.K. | Deposit date: | 2021-08-19 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J.Med.Chem., 65, 2022
|
|
6C6N
| |
6C6R
| |
6C6P
| Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and NB-598 | Descriptor: | (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Padyana, A.K, Jin, L. | Deposit date: | 2018-01-19 | Release date: | 2019-01-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure and inhibition mechanism of the catalytic domain of human squalene epoxidase. Nat Commun, 10, 2019
|
|
4JA8
| Complex of Mitochondrial Isocitrate Dehydrogenase R140Q Mutant with AGI-6780 Inhibitor | Descriptor: | 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea, CALCIUM ION, GLYCEROL, ... | Authors: | Wei, W, Chen, L, Wu, M, Jiang, F, Travins, J, Qian, K, DeLaBarre, B. | Deposit date: | 2013-02-18 | Release date: | 2013-04-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Targeted inhibition of mutant IDH2 in leukemia cells induces cellular differentiation. Science, 340, 2013
|
|
4CK6
| Pseudo-atomic model of microtubule-bound human kinesin-5 motor domain in the ADP.AlFx state, based on cryo-electron microscopy experiment. | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Goulet, A, Major, J, Jun, Y, Gross, S, Rosenfeld, S, Moores, C. | Deposit date: | 2013-12-30 | Release date: | 2014-02-05 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (9.2 Å) | Cite: | Comprehensive Structural Model of the Mechanochemical Cycle of a Mitotic Motor Highlights Molecular Adaptations in the Kinesin Family. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
4CK7
| Pseudo-atomic model of microtubule-bound human kinesin-5 motor domain in presence of adp.alfx (NECK-LINKER IN ITS DISCONNECTED CONFORMATION, based on cryo-electron microscopy experiment | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Goulet, A, Major, J, Jun, Y, Gross, S, Rosenfeld, S, Moores, C. | Deposit date: | 2013-12-30 | Release date: | 2014-02-05 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (9.2 Å) | Cite: | Comprehensive Structural Model of the Mechanochemical Cycle of a Mitotic Motor Highlights Molecular Adaptations in the Kinesin Family. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|