6MIY
| Crystal structure of the mCD1d/xxa (JJ239)/iNKTCR ternary complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | Authors: | Zajonc, D.M, Bitra, A, Janssens, J. | Deposit date: | 2018-09-20 | Release date: | 2019-01-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | 4"-O-Alkylated alpha-Galactosylceramide Analogues as iNKT-Cell Antigens: Synthetic, Biological, and Structural Studies. ChemMedChem, 14, 2019
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6MJJ
| Crystal structure of the mCD1d/xxm (JJ290) /iNKTCR ternary complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zajonc, D.M, Bitra, A, Janssens, J. | Deposit date: | 2018-09-21 | Release date: | 2019-01-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | 4"-O-Alkylated alpha-Galactosylceramide Analogues as iNKT-Cell Antigens: Synthetic, Biological, and Structural Studies. ChemMedChem, 14, 2019
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4Q1B
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4Q19
| Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 5 {5-(4-{[(4,6-DIAMINOPYRIMIDIN-2-YL)SULFANYL]METHYL}-5-PROPYL-1,3-THIAZOL-2-YL)-2-METHOXYPHENOL} | Descriptor: | 5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | Authors: | Nomme, J, Lavie, A. | Deposit date: | 2014-04-03 | Release date: | 2014-11-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014
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1CPG
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3MA7
| Crystal structure of Cardiolipin bound to mouse CD1D | Descriptor: | (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zajonc, D.M. | Deposit date: | 2010-03-23 | Release date: | 2011-03-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Cardiolipin Binds to CD1d and Stimulates CD1d-Restricted {gamma}{delta} T Cells in the Normal Murine Repertoire. J.Immunol., 186, 2011
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6MNH
| ULK1 Unc-51 like autophagy activating kinase in complex with inhibitor BTC | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide, ... | Authors: | Hendle, J, Sauder, J.M, Hickey, M.J, Rauch, C.T, Maletic, M, Schwinn, K.D. | Deposit date: | 2018-10-01 | Release date: | 2019-03-27 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Idea2Data: Toward a New Paradigm for Drug Discovery. Acs Med.Chem.Lett., 10, 2019
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4FZ3
| Crystal structure of SIRT3 in complex with acetyl p53 peptide coupled with 4-amino-7-methylcoumarin | Descriptor: | NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ZINC ION, ... | Authors: | Liu, D, Wu, J, Zhang, D, Chen, K, Jiang, H, Liu, H. | Deposit date: | 2012-07-06 | Release date: | 2013-03-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and Mechanism Study of SIRT1 Activators that Promote the Deacetylation of Fluorophore-Labeled Substrate J.Med.Chem., 56, 2013
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4QO8
| Lactate Dehydrogenase A in complex with substituted 3-Hydroxy-2-mercaptocyclohex-2-enone compound 104 | Descriptor: | (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2014-06-19 | Release date: | 2014-07-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 24, 2014
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4Q1E
| Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 10 {2-{[(1R/S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol 4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine} | Descriptor: | (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine, (S)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine, Deoxycytidine kinase, ... | Authors: | Nomme, J, Lavie, A. | Deposit date: | 2014-04-03 | Release date: | 2014-11-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014
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4G74
| Crystal structure of NDH with Quinone | Descriptor: | 2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE, FLAVIN-ADENINE DINUCLEOTIDE, FRAGMENT OF TRITON X-100, ... | Authors: | Li, W, Feng, Y, Ge, J, Yang, M. | Deposit date: | 2012-07-19 | Release date: | 2012-10-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Structural insight into the type-II mitochondrial NADH dehydrogenases. Nature, 491, 2012
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4Q1A
| Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 6 {2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethanol} | Descriptor: | 2-(5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)ethan-1-ol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | Authors: | Nomme, J, Lavie, A. | Deposit date: | 2014-04-03 | Release date: | 2015-02-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014
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4QO7
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4Q18
| Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 4 [1-[5-(4-{[(2,6-diaminopyrimidin-4-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol] | Descriptor: | 1-(5-(4-(((2,6-diaminopyrimidin-4-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)-2-methylpropan-2-ol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | Authors: | Nomme, J, Lavie, A. | Deposit date: | 2014-04-03 | Release date: | 2014-11-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014
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6NCN
| Fragment-based Discovery of an apoE4 Stabilizer | Descriptor: | 1-(3-chlorophenyl)cyclobutane-1-carboximidamide, Apolipoprotein E | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2018-12-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer. J.Med.Chem., 62, 2019
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6NCO
| Fragment-based Discovery of an apoE4 Stabilizer | Descriptor: | 1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide, Apolipoprotein E | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2018-12-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.707 Å) | Cite: | Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer. J.Med.Chem., 62, 2019
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6NYP
| Crystal structure of UL144/BTLA complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, B- and T-lymphocyte attenuator, GLYCEROL, ... | Authors: | Aruna, B, Zajonc, D.M, Doukov, T. | Deposit date: | 2019-02-11 | Release date: | 2019-05-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of human cytomegalovirus UL144, an HVEM orthologue, bound to the B and T cell lymphocyte attenuator. J.Biol.Chem., 294, 2019
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7TTD
| Tubulin-RB3_SLD in complex with compound 12e | Descriptor: | 7-methoxy-4-[2-(morpholin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2022-02-01 | Release date: | 2023-04-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo. Acs Pharmacol Transl Sci, 6, 2023
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7TTF
| Tubulin-RB3_SLD in complex with compound 12k | Descriptor: | 7-methoxy-4-[2-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2022-02-01 | Release date: | 2023-04-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo. Acs Pharmacol Transl Sci, 6, 2023
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7TTE
| Tubulin-RB3_SLD in complex with compound 12j | Descriptor: | 4-[2-(cyclopropylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2022-02-01 | Release date: | 2023-04-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo. Acs Pharmacol Transl Sci, 6, 2023
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6K1H
| Structure of membrane protein | Descriptor: | PTS mannose transporter subunit IID, PTS system mannose-specific EIIC component, alpha-D-mannopyranose | Authors: | Wang, J.W, Zeng, J.W. | Deposit date: | 2019-05-10 | Release date: | 2019-07-10 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.52 Å) | Cite: | Structure of the mannose transporter of the bacterial phosphotransferase system. Cell Res., 29, 2019
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1HVU
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7DNC
| Crystal structure of EV71 3C proteinase in complex with a novel inhibitor | Descriptor: | 3C protease, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | Authors: | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-09 | Release date: | 2021-05-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Peptidomimetic Aldehydes as Broad-Spectrum Inhibitors against Enterovirus and SARS-CoV-2. J.Med.Chem., 65, 2022
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6OHU
| Structure of EBP and tamoxifen | Descriptor: | (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE, 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | Authors: | Long, T, Li, X. | Deposit date: | 2019-04-06 | Release date: | 2019-06-19 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.526 Å) | Cite: | Structural basis for human sterol isomerase in cholesterol biosynthesis and multidrug recognition. Nat Commun, 10, 2019
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5FEJ
| CopM in the Cu(I)-bound form | Descriptor: | COPPER (I) ION, CopM | Authors: | Zhao, S, Wang, X, Liu, L. | Deposit date: | 2015-12-17 | Release date: | 2016-09-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for copper/silver binding by the Synechocystis metallochaperone CopM. Acta Crystallogr D Struct Biol, 72, 2016
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