7DKM
 
 | | PHGDH covalently linked to oridonin | | Descriptor: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, CHLORIDE ION, D-3-phosphoglycerate dehydrogenase, ... | | Authors: | Sun, Q, Lei, Y. | | Deposit date: | 2020-11-25 | | Release date: | 2022-02-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Biophysical and biochemical properties of PHGDH revealed by studies on PHGDH inhibitors.
Cell.Mol.Life Sci., 79, 2021
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7BQ4
 | | X-ray structure of human PPARalpha ligand binding domain-eicosapentaenoic acid (EPA)-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 5,8,11,14,17-EICOSAPENTAENOIC ACID, GLYCEROL, ... | | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | | Deposit date: | 2020-03-23 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
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7BVC
 | | Cryo-EM structure of Mycobacterium smegmatis arabinosyltransferase EmbA-EmbB-AcpM2 in complex with ethambutol | | Descriptor: | 4'-PHOSPHOPANTETHEINE, CALCIUM ION, CARDIOLIPIN, ... | | Authors: | Zhang, L, Zhao, Y, Gao, Y, Wang, Q, Li, J, Besra, G.S, Rao, Z. | | Deposit date: | 2020-04-10 | | Release date: | 2020-04-29 | | Last modified: | 2020-07-01 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structures of cell wall arabinosyltransferases with the anti-tuberculosis drug ethambutol.
Science, 368, 2020
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4CE3
 | | Hsp90 N-terminal domain bound to macrolactam analogues of radicicol. | | Descriptor: | 13-Chloro-14,16-dihydroxy-2-methyl-2,3,4,5,9,10-hexahydrobenz[c][1]azacyclotetradecine-1,11(8H,12H)-dione, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Parry-Morris, S, Prodromou, C. | | Deposit date: | 2013-11-08 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Synthesis of Macrolactam Analogues of Radicicol and Their Binding to Heat Shock Protein Hsp90.
Org.Biomol.Chem., 12, 2014
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7E4P
 | | Crystal structure of tubulin in complex with Ansamitocin P3 | | Descriptor: | (1S,2S,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Wang, Y, Li, W. | | Deposit date: | 2021-02-14 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | C3 Ester Side Chain Plays a Pivotal Role in the Antitumor Activity of Maytansinoids
To Be Published
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7E4Y
 | | Crystal structure of tubulin in complex with L-DM4-SMe | | Descriptor: | (1S,2S,3S,5R,6S,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-methyl-3-(methyldisulfanyl)butanoyl]amino}propanoate (non-preferred name), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Wang, Y, Li, W. | | Deposit date: | 2021-02-16 | | Release date: | 2022-02-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.708 Å) | | Cite: | C3 Ester Side Chain Plays a Pivotal Role in the Antitumor Activity of Maytansinoids
To Be Published
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5TNH
 | | Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted 17,18-EpETE hydrolysis intermediate | | Descriptor: | (5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid, CFTR inhibitory factor | | Authors: | Hvorecny, K.L, Madden, D.R. | | Deposit date: | 2016-10-14 | | Release date: | 2017-10-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Active-Site Flexibility and Substrate Specificity in a Bacterial Virulence Factor: Crystallographic Snapshots of an Epoxide Hydrolase.
Structure, 25, 2017
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7E3M
 | | RORgamma LBD complexed with Panaxatriol and SRC2.2 | | Descriptor: | (3R,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol, LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN, Nuclear receptor ROR-gamma | | Authors: | Liu, Z.H, Huang, J, Lu, W.Q, Tang, Y, Wu, Z.R. | | Deposit date: | 2021-02-09 | | Release date: | 2022-03-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of human RORgammat LBD with SRC2.2 at 2.80 Angstroms resolution
To Be Published
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5TA4
 | | Discovery of a Potent Cyclophilin Inhibitor (Compound 8) based on Structural Simplification of Sanglifehrin A | | Descriptor: | 18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A, SULFATE ION | | Authors: | Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B. | | Deposit date: | 2016-09-09 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A.
J. Med. Chem., 60, 2017
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4CAS
 | | Serial femtosecond crystallography structure of a photosynthetic reaction center | | Descriptor: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL A, ... | | Authors: | Johansson, L.C, Arnlund, D, Katona, G, White, T.A, Barty, A, DePonte, D.P, Shoeman, R.L, Wickstrand, C, Sharma, A, Williams, G.J, Aquila, A, Bogan, M.J, Caleman, C, Davidsson, J, Doak, R.B, Frank, M, Fromme, R, Galli, L, Grotjohann, I, Hunter, M.S, Kassemeyer, S, Kirian, R.A, Kupitz, C, Liang, M, Lomb, L, Malmerberg, E, Martin, A.V, Messerschmidt, M, Nass, K, Redecke, L, Seibert, M.M, Sjohamn, J, Steinbrener, J, Stellato, F, Wang, D, Wahlgren, W.Y, Weierstall, U, Westenhoff, S, Zatsepin, N.A, Boutet, S, Spence, J.C.H, Schlichting, I, Chapman, H.N, Fromme, P, Neutze, R. | | Deposit date: | 2013-10-09 | | Release date: | 2013-12-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structure of a photosynthetic reaction centre determined by serial femtosecond crystallography.
Nat Commun, 4, 2013
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4CE2
 | | Hsp90 N-terminal domain bound to macrolactam analogues of radicicol. | | Descriptor: | (9E)-19-CHLORANYL-13-METHYL-16,18-BIS(OXIDANYL)-13-AZABICYCLO[13.4.0]NONADECA-1(15),9,16,18-TETRAENE-3,14-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Parry-Morris, S, Prodromou, C. | | Deposit date: | 2013-11-08 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Synthesis of macrolactam analogues of radicicol and their binding to heat shock protein Hsp90.
Org. Biomol. Chem., 12, 2014
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5UC3
 | | Structure of the dominant negative mutant Glucocorticoid Receptor alpha (L733K/N734P) complexed with RU-486 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE, ... | | Authors: | Min, J, Cidlowski, J.A, Pedersen, L.C. | | Deposit date: | 2016-12-21 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.009 Å) | | Cite: | Nuclear receptor
To Be Published
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4BHW
 | | Structural basis for autoinhibition of the acetyltransferase activity of p300 | | Descriptor: | HISTONE ACETYLTRANSFERASE P300, ZINC ION, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate | | Authors: | Delvecchio, M, Gaucher, J, Aguilar-Gurrieri, C, Ortega, E, Panne, D. | | Deposit date: | 2013-04-08 | | Release date: | 2013-08-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.799 Å) | | Cite: | Structure of the P300 Catalytic Core and Implications for Chromatin Targeting and Hat Regulation
Nat.Struct.Mol.Biol., 20, 2013
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4ASG
 | | The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 | | Descriptor: | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, NICKEL (II) ION, [(3R,5S,6R,7R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,9,15-tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-19-phenyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate | | Authors: | Roe, S.M, Prodromou, C. | | Deposit date: | 2012-05-01 | | Release date: | 2013-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synthesis of 19-Substituted Geldanamycins with Altered Conformations and Their Binding to Heat Shock Protein Hsp90.
Nat.Chem., 5, 2013
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4AS9
 | | The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 | | Descriptor: | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, [(3R,5S,6R,7R,10R,11S,12E)-5,11,21-trimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate | | Authors: | Roe, S.M, Prodromou, C. | | Deposit date: | 2012-04-30 | | Release date: | 2013-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Synthesis of 19-substituted geldanamycins with altered conformations and their binding to heat shock protein Hsp90.
Nat Chem, 5, 2013
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4DKL
 | | Crystal structure of the mu-opioid receptor bound to a morphinan antagonist | | Descriptor: | CHLORIDE ION, CHOLESTEROL, Mu-type opioid receptor, ... | | Authors: | Manglik, A, Kruse, A.C, Kobilka, T.S, Thian, F.S, Mathiesen, J.M, Sunahara, R.K, Pardo, L, Weis, W.I, Kobilka, B.K, Granier, S. | | Deposit date: | 2012-02-03 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of the {mu}-opioid receptor bound to a morphinan antagonist.
Nature, 485, 2012
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5M7J
 | | Blastochloris viridis photosynthetic reaction center structure using best crystal approach | | Descriptor: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL A, ... | | Authors: | Sharma, A.S, Johansson, L, Dunevall, E, Wahlgren, W.Y, Neutze, R, Katona, G. | | Deposit date: | 2016-10-28 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Asymmetry in serial femtosecond crystallography data.
Acta Crystallogr A Found Adv, 73, 2017
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5M7K
 | | Blastochloris viridis photosynthetic reaction center - RC_vir_xfel | | Descriptor: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL A, ... | | Authors: | Sharma, A.S, Johansson, L, Dunevall, E, Wahlgren, W.Y, Neutze, R, Katona, G. | | Deposit date: | 2016-10-28 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Asymmetry in serial femtosecond crystallography data.
Acta Crystallogr A Found Adv, 73, 2017
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3OJS
 | | Snapshots of the large fragment of DNA polymerase I from Thermus Aquaticus processing C5 modified thymidines | | Descriptor: | 2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraazaicos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate), ACETATE ION, DNA (5'-D(*AP*AP*AP*AP*GP*GP*CP*GP*CP*CP*GP*TP*GP*GP*TP*C)-3'), ... | | Authors: | Marx, A, Diederichs, K, Obeid, S. | | Deposit date: | 2010-08-23 | | Release date: | 2010-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for the synthesis of nucleobase modified DNA by Thermus aquaticus DNA polymerase.
Proc.Natl.Acad.Sci.USA, 107, 2010
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5NR8
 | | Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7a | | Descriptor: | 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine, Chitotriosidase-1, GLYCEROL | | Authors: | Podjarny, A, Fadel, F, Golebiowski, A. | | Deposit date: | 2017-04-22 | | Release date: | 2018-02-21 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.349 Å) | | Cite: | Targeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma.
J. Med. Chem., 61, 2018
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5NRF
 | | Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7i | | Descriptor: | 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine, Chitotriosidase-1, GLYCEROL | | Authors: | Mazur, M, Olczak, J, Olejniczak, S, Koralewski, R, Czestkowski, W, Jedrzejczak, A, Golab, J, Dzwonek, K, Dymek, B, Sklepkiewicz, P, Zagozdzon, A, Noonan, T, Mahboubi, K, Conway, B, Sheeler, R, Beckett, P, Hungerford, W.M, Podjarny, A, Mitschler, A, Cousido-Siah, A, Fadel, F, Golebiowski, A. | | Deposit date: | 2017-04-22 | | Release date: | 2018-03-28 | | Method: | X-RAY DIFFRACTION (1.447 Å) | | Cite: | Targeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma.
J. Med. Chem., 61, 2018
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6UD2
 | | co-crystal structure of compound 1 bound to human Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-18 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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6UEX
 | | Crystal structure of S. aureus LcpA in complex with octaprenyl-pyrophosphate-GlcNAc | | Descriptor: | 2-(acetylamino)-2-deoxy-1-O-[(S)-hydroxy{[(S)-hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy}phosphoryl]oxy}phosphoryl]-alpha-D-glucopyranose, GLYCEROL, Regulatory protein MsrR, ... | | Authors: | Li, F.K.K, Strynadka, N.C.J. | | Deposit date: | 2019-09-23 | | Release date: | 2020-01-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic analysis ofStaphylococcus aureusLcpA, the primary wall teichoic acid ligase.
J.Biol.Chem., 295, 2020
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6UDI
 | | X-ray co-crystal structure of compound 20 with Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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6UDT
 | | X-ray co-crystal structure of compound 10 bound to human Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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