1N3J
 
 | | Structure and Substrate of a Histone H3 Lysine Methyltransferase from Paramecium Bursaria Chlorella Virus 1 | | Descriptor: | Histone H3 Lysine Methyltransferase | | Authors: | Manzur, K.L, Farooq, A, Zeng, L, Plotnikova, O, Sachchidanand, Koch, A.W, Zhou, M.-M. | | Deposit date: | 2002-10-28 | | Release date: | 2003-01-28 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | A dimeric viral SET domain methyltransferase specific to Lys27 of histone H3.
Nat.Struct.Biol., 10, 2003
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6APP
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6BA5
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7JYE
 | | Human Liver Receptor Homolog-1 in Complex with 9ChoP and a Fragment of Tif2 | | Descriptor: | 9-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]nonyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | D'Agostino, E.H, Mays, S.G, Ortlund, E.A. | | Deposit date: | 2020-08-30 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.551 Å) | | Cite: | Tapping into a phospholipid-LRH-1 axis yields a powerful anti-inflammatory agent with in vivo activity against colitis
To Be Published
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2XTJ
 | | The crystal structure of PCSK9 in complex with 1D05 Fab | | Descriptor: | CALCIUM ION, FAB FROM A HUMAN MONOCLONAL ANTIBODY, 1D05, ... | | Authors: | Di Marco, S, Volpari, C, Carfi, A. | | Deposit date: | 2010-10-10 | | Release date: | 2010-11-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A Pcsk9-Binding Antibody that Structurally Mimics the Egf(A) Domain of Ldl-Receptor Reduces Ldl Cholesterol in Vivo.
J.Lipid Res., 52, 2011
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5SDV
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(C(=O)NCc1cocn1)cnn2C)C(=O)Nc4nc3nc(cn3cc4)c5ccccc5, micromolar IC50=0.001258 | | Descriptor: | 1-methyl-N~4~-[(1,3-oxazol-4-yl)methyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SE4
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nc2nc(nn12)CCc3nc(cn3C)c4ccccc4)C5CC5)C, micromolar IC50=0.001357 | | Descriptor: | (8S)-5-cyclopropyl-7-methyl-2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEJ
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(cn1c(nc(n1)CCc2nc(nn2C)N3CCCC3)cc4)Cl, micromolar IC50=0.062679 | | Descriptor: | (4R)-6-chloro-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEQ
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nn(c(n1)CCc2nn3c(n2)c(nc(c3C)C)C)C)N4CCCC4, micromolar IC50=0.037262 | | Descriptor: | (4S)-5,6,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SES
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH [C@@H]5(NC(c1c(cnn1C)C(N2CCC2)=O)=O)CCn3c(nc(c3)c4ccccc4)C5, micromolar IC50=0.0196855 | | Descriptor: | 4-(azetidine-1-carbonyl)-1-methyl-N-[(4R,7R)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Bleicher, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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2B4D
 | | SSAT+COA+SP- SP disordered | | Descriptor: | COENZYME A, Diamine acetyltransferase 1 | | Authors: | Bewley, M.C, Graziano, V, Jiang, J.S, Matz, E, Studier, F.W, Pegg, A.P, Coleman, C.S, Flanagan, J.M, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2005-09-23 | | Release date: | 2006-01-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of wild-type and mutant human spermidine/spermine N1-acetyltransferase, a potential therapeutic drug target
Proc.Natl.Acad.Sci.Usa, 103, 2006
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5BKN
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4J19
 | | Structure of a novel telomere repeat binding protein bound to DNA | | Descriptor: | CHLORIDE ION, DNA (5'-D(*CP*TP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*G)-3'), DNA (5'-D(*TP*CP*TP*AP*AP*CP*CP*CP*TP*AP*AP*CP*CP*CP*TP*AP*AP*CP*A)-3'), ... | | Authors: | Kappei, D, Butter, F, Benda, C, Scheibe, M, Draskovic, I, Stevense, M, Lopes Novo, C, Basquin, C, Krastev, D.B, Kittler, R, Jessberger, R, Londono-Vallejo, A.J, Mann, M, Buchholz, F. | | Deposit date: | 2013-02-01 | | Release date: | 2013-05-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | HOT1 is a mammalian direct telomere repeat-binding protein contributing to telomerase recruitment.
Embo J., 32, 2013
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6BAN
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4CE7
 | | Crystal structure of a novel unsaturated beta-glucuronyl hydrolase enzyme, belonging to family GH105, involved in ulvan degradation | | Descriptor: | NITRATE ION, UNSATURATED 3S-RHAMNOGLYCURONYL HYDROLASE | | Authors: | Nyvall Collen, P, Jeudy, A, Groisillier, A, Coutinho, P.M, Helbert, W, Czjzek, M. | | Deposit date: | 2013-11-09 | | Release date: | 2014-01-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Novel Unsaturated Beta-Glucuronyl Hydrolase Involved in Ulvan Degradation Unveils the Versatility of Stereochemistry Requirements in Family Gh105.
J.Biol.Chem., 289, 2014
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4R87
 | | Crystal structure of spermidine N-acetyltransferase from Vibrio cholerae in complex with CoA and spermine | | Descriptor: | COENZYME A, DI(HYDROXYETHYL)ETHER, SPERMINE, ... | | Authors: | Filippova, E.V, Minasov, G, Kiryukhina, O, Kuhn, M.L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-08-29 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | A Novel Polyamine Allosteric Site of SpeG from Vibrio cholerae Is Revealed by Its Dodecameric Structure.
J.Mol.Biol., 427, 2015
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3ZUD
 | | THERMOASCUS GH61 ISOZYME A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Otten, H, Quinlan, R.J, Sweeney, M.D, Poulsen, J.-C.N, Johansen, K.S, Krogh, K.B.R.M, Joergensen, C.I, Tovborg, M, Anthonsen, A, Tryfona, T, Walter, C.P, Dupree, P, Xu, F, Davies, G.J, Walton, P.H, Lo Leggio, L. | | Deposit date: | 2011-07-18 | | Release date: | 2011-09-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Insights Into the Oxidative Degradation of Cellulose by a Copper Metalloenzyme that Exploits Biomass Components.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3H2G
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4KZC
 | | Structure of PI3K gamma with Imidazopyridine inhibitors | | Descriptor: | N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Knapp, M.S, Elling, E.A. | | Deposit date: | 2013-05-29 | | Release date: | 2013-07-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K.
Bioorg.Med.Chem.Lett., 23, 2013
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3JV7
 | | Structure of ADH-A from Rhodococcus ruber | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETIC ACID, ADH-A, ... | | Authors: | Karabec, M, Lyskowski, A, Gruber, K. | | Deposit date: | 2009-09-16 | | Release date: | 2010-08-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insights into substrate specificity and solvent tolerance in alcohol dehydrogenase ADH-'A' from Rhodococcus ruber DSM 44541.
Chem.Commun.(Camb.), 2010
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1P8D
 | | X-Ray Crystal Structure of LXR Ligand Binding Domain with 24(S),25-epoxycholesterol | | Descriptor: | 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYC LOPENTA[A]PHENANTHREN-3-OL, Oxysterols receptor LXR-beta, nuclear receptor coactivator 1 isoform 3 | | Authors: | Williams, S, Bledsoe, R.K, Collins, J.L, Boggs, S, Lambert, M.H, Miller, A.B, Moore, J, McKee, D.D, Moore, L, Nichols, J, Parks, D, Watson, M, Wisely, B, Willson, T.M. | | Deposit date: | 2003-05-06 | | Release date: | 2003-07-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | X-ray crystal structure of the liver X receptor beta ligand binding domain: regulation by
a histidine-tryptophan switch.
J.Biol.Chem., 278, 2003
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2B58
 | | SSAT with coa_sp, spermine disordered, K26R mutant | | Descriptor: | COENZYME A, Diamine acetyltransferase 1 | | Authors: | Bewley, M.C, Graziano, V, Jiang, J.S, Matz, E, Studier, F.W, Pegg, A.P, Coleman, C.S, Flanagan, J.M, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2005-09-27 | | Release date: | 2006-01-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structures of wild-type and mutant human spermidine/spermine N1-acetyltransferase, a potential therapeutic drug target
Proc.Natl.Acad.Sci.Usa, 103, 2006
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4GR0
 | | Crystal structure of the catalytic domain of Human MMP12 in complex with selective phosphinic inhibitor RXP470B | | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-a lanyl-L-alaninamide, ... | | Authors: | Stura, E.A, Vera, L, Beau, F, Devel, L, Cassar-Lajeunesse, E, Dive, V. | | Deposit date: | 2012-08-24 | | Release date: | 2013-02-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.497 Å) | | Cite: | Molecular determinants of a selective matrix metalloprotease-12 inhibitor: insights from crystallography and thermodynamic studies.
J.Med.Chem., 56, 2013
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1TVO
 | | The structure of ERK2 in complex with a small molecule inhibitor | | Descriptor: | 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE, Mitogen-activated protein kinase 1 | | Authors: | Kinoshita, T. | | Deposit date: | 2004-06-30 | | Release date: | 2005-09-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of a selective ERK inhibitor and structural determination of the inhibitor-ERK2 complex
Biochem.Biophys.Res.Commun., 336, 2005
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5MQ0
 | | Structure of a spliceosome remodeled for exon ligation | | Descriptor: | 3'-EXON OF UBC4 PRE-MRNA, BOUND BY PRP22 HELICASE, 5'-EXON OF UBC4 PRE-MRNA, ... | | Authors: | Fica, S.M, Oubridge, C, Galej, W.P, Wilkinson, M.E, Newman, A.J, Bai, X.-C, Nagai, K. | | Deposit date: | 2016-12-19 | | Release date: | 2017-01-18 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (4.17 Å) | | Cite: | Structure of a spliceosome remodelled for exon ligation.
Nature, 542, 2017
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