6SWP
 
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH iBET-BD2 (GSK046) | | Descriptor: | 1,2-ETHANEDIOL, 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide, Bromodomain-containing protein 2 | | Authors: | Chung, C. | | Deposit date: | 2019-09-22 | | Release date: | 2020-04-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.604 Å) | | Cite: | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Science, 368, 2020
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3EKK
 | | Insulin receptor kinase complexed with an inhibitor | | Descriptor: | 2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide, Insulin receptor | | Authors: | Chamberlain, S, Atkins, C, Deanda, F, Dumble, M, Gerding, R, Groy, A, Korenchuk, S, Kumar, R, Lei, H, Mook, R, Moorthy, G, Redman, A, Rowland, J, Sabbatini, P, Shewchuk, L. | | Deposit date: | 2008-09-19 | | Release date: | 2008-12-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidines: Potent inhibitors of the IGF-1R receptor tyrosine kinase.
Bioorg.Med.Chem.Lett., 19, 2009
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4NMM
 | | Crystal Structure of a G12C Oncogenic Variant of Human KRas Bound to a Novel GDP Competitive Covalent Inhibitor | | Descriptor: | 5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine, GTPase KRas, MAGNESIUM ION | | Authors: | Hunter, J.C, Gurbani, D, Lim, S.M, Westover, K.D. | | Deposit date: | 2013-11-15 | | Release date: | 2014-06-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | In situ selectivity profiling and crystal structure of SML-8-73-1, an active site inhibitor of oncogenic K-Ras G12C.
Proc.Natl.Acad.Sci.USA, 111, 2014
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2OVY
 | | Crystal structure of the catalytic domain of rat phosphodiesterase 10A | | Descriptor: | 6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN-1-YL]QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ... | | Authors: | Pandit, J, Marr, E.S. | | Deposit date: | 2007-02-15 | | Release date: | 2007-03-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors
J.Med.Chem., 50, 2007
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1MID
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6SK3
 | | C-terminal HsNMT1 deltaC3 truncation in complex with both MyrCoA and GNCFSKPR substrates | | Descriptor: | Apoptosis-inducing factor 3, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ... | | Authors: | Dian, C, Riviere, F.B, Asensio, T, Giglione, C, Meinnel, T. | | Deposit date: | 2019-08-14 | | Release date: | 2020-03-18 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | High-resolution snapshots of human N-myristoyltransferase in action illuminate a mechanism promoting N-terminal Lys and Gly myristoylation.
Nat Commun, 11, 2020
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4NG3
 | | Crystal structure of 5-carboxyvanillate decarboxylase from Sphingomonas paucimobilis complexed with 4-Hydroxy-3-methoxy-5-nitrobenzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxy-3-methoxy-5-nitrobenzoic acid, 5-carboxyvanillate decarboxylase, ... | | Authors: | Fedorov, A.A, Fedorov, E.V, Vladimirova, A, Raushel, F.M, Almo, S.C. | | Deposit date: | 2013-11-01 | | Release date: | 2013-11-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.751 Å) | | Cite: | Crystal structure of 5-carboxyvanillate decarboxylase from Sphingomonas paucimobilis complexed with 4-Hydroxy-3-methoxy-5-nitrobenzoic acid
To be Published
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8J0U
 | | Crystal structure of horse spleen L-ferritin A115T mutant at -180deg Celsius. | | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Maity, B, Tian, J, Abe, S, Ueno, T. | | Deposit date: | 2023-04-12 | | Release date: | 2023-05-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Atomic-Level Insights into a Unique Semi-Clathrate Hydrate Formed in a Confined Environment of Porous Protein Crystal.
Cryst.Growth Des., 23, 2023
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6D6N
 | | The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 16 | | Descriptor: | 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-methoxybenzoate, PHENYLALANINE, Transcriptional activator protein LasR | | Authors: | Dong, S.H, Nair, S.K. | | Deposit date: | 2018-04-21 | | Release date: | 2018-08-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structural and Biochemical Studies of Non-native Agonists of the LasR Quorum-Sensing Receptor Reveal an L3 Loop "Out" Conformation for LasR.
Cell Chem Biol, 25, 2018
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3N72
 | | Crystal Structure of Aha-1 from plasmodium falciparum, PFC0270w | | Descriptor: | THIOCYANATE ION, putative activator of HSP90 | | Authors: | Wernimont, A.K, Dong, A, Hutchinson, A, Sullivan, H, Mackenzie, F, Kozieradzki, I, Cossar, D, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-26 | | Release date: | 2010-07-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal Structure of Aha-1 from plasmodium falciparum, PFC0270w
To be Published
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3MTI
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5FPL
 | | Crystal structure of human JARID1B in complex with CCT363901 | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-(2-azanylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Yann-Vai, L.B, Nowak, R, Johansson, C, Gileadi, C, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Brennan, P, Huber, K, Oppermann, U. | | Deposit date: | 2015-12-02 | | Release date: | 2016-01-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | 8-Substituted Pyrido[3,4-D]Pyrimidin-4(3H)-One Derivatives as Potent, Cell Permeable, Kdm4 (Jmjd2) and Kdm5 (Jarid1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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3EL7
 | | Crystal structure of c-Src in complex with pyrazolopyrimidine 3 | | Descriptor: | 1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Dar, A.C, Lopez, M.S, Shokat, K.M. | | Deposit date: | 2008-09-20 | | Release date: | 2008-10-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Small molecule recognition of c-Src via the Imatinib-binding conformation.
Chem.Biol., 15, 2008
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8JD0
 | | Cryo-EM structure of mGlu2-mGlu3 heterodimer in presence of NAM563 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide, CHOLESTEROL, ... | | Authors: | Wang, X, Wang, M, Xu, T, Feng, Y, Han, S, Lin, S, Zhao, Q, Wu, B. | | Deposit date: | 2023-05-12 | | Release date: | 2023-06-21 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural insights into dimerization and activation of the mGlu2-mGlu3 and mGlu2-mGlu4 heterodimers.
Cell Res., 33, 2023
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6DCC
 | | Structure of methylphosphate capping enzyme methyltransferase domain in complex with 5' end of 7SK RNA | | Descriptor: | 7SK snRNA methylphosphate capping enzyme, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, ... | | Authors: | Yang, Y, Eichhorn, C, Cascio, D, Feigon, J. | | Deposit date: | 2018-05-04 | | Release date: | 2018-12-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of 7SK RNA 5'-gamma-phosphate methylation and retention by MePCE.
Nat. Chem. Biol., 15, 2019
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3ERD
 | | HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH DIETHYLSTILBESTROL AND A GLUCOCORTICOID RECEPTOR INTERACTING PROTEIN 1 NR BOX II PEPTIDE | | Descriptor: | ACETIC ACID, CHLORIDE ION, DIETHYLSTILBESTROL, ... | | Authors: | Shiau, A.K, Barstad, D, Loria, P.M, Cheng, L, Kushner, P.J, Agard, D.A, Greene, G.L. | | Deposit date: | 1999-03-31 | | Release date: | 1999-04-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | The structural basis of estrogen receptor/coactivator recognition and the antagonism of this interaction by tamoxifen.
Cell(Cambridge,Mass.), 95, 1998
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4NCS
 | | Human sialidase 2 in complex with 2,3-difluorosialic acid (covalent intermediate) | | Descriptor: | (2S,3S,4R,5R,6R)-5-acetamido-2,3-bis(fluoranyl)-4-oxidanyl-6-[(1S,2S)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid, PHOSPHATE ION, Sialidase-2 | | Authors: | Buchini, S, Gallat, F.-X, Greig, I.R, Kim, J.-H, Wakatsuki, S, Chavas, L.M.G, Withers, S.G. | | Deposit date: | 2013-10-25 | | Release date: | 2013-12-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.201 Å) | | Cite: | Tuning mechanism-based inactivators of neuraminidases: mechanistic and structural insights.
Angew.Chem.Int.Ed.Engl., 53, 2014
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3VNZ
 | | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with D-glucuronic acid | | Descriptor: | GLYCEROL, PHOSPHATE ION, beta-D-glucopyranuronic acid, ... | | Authors: | Momma, M, Fujimoto, Z, Michikawa, M, Ichinose, H, Yoshida, M, Kotake, Y, Biely, P, Tsumuraya, Y, Kaneko, S. | | Deposit date: | 2012-01-18 | | Release date: | 2012-02-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and biochemical characterization of glycoside hydrolase family 79 beta-glucuronidase from Acidobacterium capsulatum
J.Biol.Chem., 287, 2012
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2OXG
 | | The SoxYZ Complex of Paracoccus pantotrophus | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, SoxY protein, ... | | Authors: | Sauve, V, Berks, B.C, Hemmings, A.M. | | Deposit date: | 2007-02-20 | | Release date: | 2007-05-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The SoxYZ Complex Carries Sulfur Cycle Intermediates on a Peptide Swinging Arm.
J.Biol.Chem., 282, 2007
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8PWW
 | | PfRH5 bound to monoclonal antibody MAD8-151 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Farrell, B, Higgins, M.K. | | Deposit date: | 2023-07-21 | | Release date: | 2024-06-05 | | Last modified: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.945 Å) | | Cite: | Natural malaria infection elicits rare but potent neutralizing antibodies to the blood-stage antigen RH5.
Cell, 187, 2024
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5FV8
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5F6D
 | | Crystal structure of Ubc9 (K48A/K49A/E54A) complexed with Fragment 6 | | Descriptor: | 6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-05 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.553 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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2OVV
 | | Crystal structure of the catalytic domain of rat phosphodiesterase 10A | | Descriptor: | 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ... | | Authors: | Pandit, J, Marr, E.S. | | Deposit date: | 2007-02-15 | | Release date: | 2007-03-06 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors
J.Med.Chem., 50, 2007
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1ME3
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6SAQ
 | | wild-type NuoEF from Aquifex aeolicus bound to NADH-OH | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | | Authors: | Gerhardt, S. | | Deposit date: | 2019-07-17 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structural Basis for Inhibition of ROS-Producing Respiratory Complex I by NADH-OH.
Angew.Chem.Int.Ed.Engl., 2021
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