3FDM
 
 | | alpha/beta foldamer in complex with Bcl-xL | | Descriptor: | 1,2-ETHANEDIOL, Apoptosis regulator Bcl-X, alpha/beta-peptide foldamer | | Authors: | Fairlie, W.D, Lee, E.F, Smith, B.J, Czabotar, P.E, Colman, P.M, Sadowsky, J.D, Peterson-Kaufman, K.J, Gellman, S.H. | | Deposit date: | 2008-11-26 | | Release date: | 2009-03-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | High-Resolution Structural Characterization of a Helical alpha/beta-Peptide Foldamer Bound to the Anti-Apoptotic Protein Bcl-x(L)
Angew.Chem.Int.Ed.Engl., 48, 2009
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7BZJ
 | | The Discovery of Benzhydrol-Oxaborole Hybrid Derivatives as Leucyl-tRNA Synthetase Inhibitors | | Descriptor: | Leucine--tRNA ligase, [(1~{R},5~{R},6~{S},8~{R})-8-(6-aminopurin-9-yl)-4'-[(~{R})-oxidanyl-[4-(2-oxidanylidenepropylsulfanyl)phenyl]methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methoxy-tris(oxidanyl)phosphanium | | Authors: | Liu, R.J, Li, H, Wang, E.D, Zhou, H. | | Deposit date: | 2020-04-28 | | Release date: | 2020-12-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of benzhydrol-oxaborole derivatives as Streptococcus pneumoniae leucyl-tRNA synthetase inhibitors.
Bioorg.Med.Chem., 29, 2021
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5TC4
 | | Crystal structure of human mitochondrial methylenetetrahydrofolate dehydrogenase-cyclohydrolase (MTHFD2) in complex with LY345899 and cofactors | | Descriptor: | 4-(7-AMINO-9-HYDROXY-1-OXO-3,3A,4,5-TETRAHYDRO-2,5,6,8,9B-PENTAAZA-CYCLOPENTA[A]NAPHTHALEN-2-YL)-PHENYLCARBONYL-GLUTAMI C ACID, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ... | | Authors: | Gustafsson, R, Jemth, A.-S, Gustafsson Sheppard, N, Farnegardh, K, Loseva, O, Wiita, E, Bonagas, N, Dahllund, L, Llona-Minguez, S, Haggblad, M, Henriksson, M, Andersson, Y, Homan, E, Helleday, T, Stenmark, P. | | Deposit date: | 2016-09-14 | | Release date: | 2016-12-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal Structure of the Emerging Cancer Target MTHFD2 in Complex with a Substrate-Based Inhibitor.
Cancer Res., 77, 2017
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8DYH
 | | IL17A homodimer bound to Compound 6 | | Descriptor: | (5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine, GLYCEROL, Interleukin-17A | | Authors: | Argiriadi, M.A, Goedken, E.R. | | Deposit date: | 2022-08-04 | | Release date: | 2022-09-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
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1FHX
 | | Structure of the pleckstrin homology domain from GRP1 in complex with inositol 1,3,4,5-tetrakisphosphate | | Descriptor: | GUANINE NUCLEOTIDE EXCHANGE FACTOR AND INTEGRIN BINDING PROTEIN HOMOLOG GRP1, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, SULFATE ION | | Authors: | Ferguson, K.M, Kavran, J.M, Sankaran, V.G, Fournier, E, Isakoff, S.J, Skolnik, E.Y, Lemmon, M.A. | | Deposit date: | 2000-08-02 | | Release date: | 2000-08-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for discrimination of 3-phosphoinositides by pleckstrin homology domains
Mol.Cell, 6, 2000
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7JSZ
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5NNK
 | | The structure of LL-37 crystallized in the presence LDAO | | Descriptor: | Cathelicidin antimicrobial peptide, LAURYL DIMETHYLAMINE-N-OXIDE | | Authors: | Zeth, K, Sancho-Vaello, E. | | Deposit date: | 2017-04-10 | | Release date: | 2018-01-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Structural remodeling and oligomerization of human cathelicidin on membranes suggest fibril-like structures as active species.
Sci Rep, 7, 2017
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4EST
 | | CRYSTAL STRUCTURE OF THE COVALENT COMPLEX FORMED BY A PEPTIDYL ALPHA,ALPHA-DIFLUORO-BETA-KETO AMIDE WITH PORCINE PANCREATIC ELASTASE AT 1.78-ANGSTROMS RESOLUTION | | Descriptor: | CALCIUM ION, ELASTASE, INHIBITOR ACE-ALA-PRO-VAI-DIFLUORO-N-PHENYLETHYLACETAMIDE, ... | | Authors: | Takahashi, L.H, Radhakrishnan, R, Rosenfieldjunior, R.E, Meyerjunior, E.F, Trainor, D.A. | | Deposit date: | 1989-05-15 | | Release date: | 1992-04-15 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystal Structure of the Covalent Complex Formed by a Peptidyl Alpha,Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution
J.Am.Chem.Soc., 111, 1989
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8DYI
 | | IL17A homodimer bound to Compound 5 | | Descriptor: | (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine, Interleukin-17A | | Authors: | Argiriadi, M.A, Goedken, E.R. | | Deposit date: | 2022-08-04 | | Release date: | 2022-09-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
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4PDC
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8DYF
 | | IL17A homodimer bound to Compound 10 | | Descriptor: | (5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid, Interleukin-17A | | Authors: | Argiriadi, M.A, Goedken, E.R. | | Deposit date: | 2022-08-04 | | Release date: | 2022-09-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
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6FL4
 | | A. thaliana NUDT1 in complex with 8-oxo-dGTP | | Descriptor: | 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Nudix hydrolase 1 | | Authors: | Jemth, A.S, Scaletti-Hutchinson, E, Carter, M, Helleday, T, Stenmark, P. | | Deposit date: | 2018-01-25 | | Release date: | 2019-02-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure and Substrate Specificity of the 8-oxo-dGTP Hydrolase NUDT1 from Arabidopsis thaliana.
Biochemistry, 58, 2019
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5A44
 | | Structure of Bacteriorhodopsin obtained from 20um crystals by multi crystal data collection | | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, BACTERIORHODOPSIN, HEPTANE, ... | | Authors: | Zander, U, Bourenkov, G, Popov, A.N, de Sanctis, D, McCarthy, A.A, Svensson, O, Round, E.S, Gordeliy, V.I, Mueller-Dieckmann, C, Leonard, G.A. | | Deposit date: | 2015-06-05 | | Release date: | 2015-11-11 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Meshandcollect: An Automated Multi-Crystal Data-Collection Workflow for Synchrotron Macromolecular Crystallography Beamlines.
Acta Crystallogr.,Sect.D, 71, 2015
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1FE8
 | | CRYSTAL STRUCTURE OF THE VON WILLEBRAND FACTOR A3 DOMAIN IN COMPLEX WITH A FAB FRAGMENT OF IGG RU5 THAT INHIBITS COLLAGEN BINDING | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CACODYLATE ION, IMMUNOGLOBULIN IGG RU5, ... | | Authors: | Bouma, B, Huizinga, E.G, Schiphorst, M.E, Sixma, J.J, Kroon, J, Gros, P. | | Deposit date: | 2000-07-21 | | Release date: | 2001-04-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Identification of the collagen-binding site of the von Willebrand factor A3-domain.
J.Biol.Chem., 276, 2001
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6UVC
 | | Crystal structure of BCL-XL bound to compound 8: (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid | | Descriptor: | (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | Authors: | Roy, M.J, Birkinshaw, R, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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5NV9
 | | Substrate-bound outward-open state of a Na+-coupled sialic acid symporter reveals a novel Na+-site | | Descriptor: | DODECYL-BETA-D-MALTOSIDE, N-acetyl-beta-neuraminic acid, PHOSPHATE ION, ... | | Authors: | Wahlgren, W.Y, North, R.A, Dunevall, E, Paz, A, Goyal, P, Bisignano, P, Grabe, M, Dobson, R, Abramson, J, Ramaswamy, S, Friemann, R. | | Deposit date: | 2017-05-03 | | Release date: | 2018-04-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Substrate-bound outward-open structure of a Na+-coupled sialic acid symporter reveals a new Na+site.
Nat Commun, 9, 2018
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8E1A
 | | Structure-based study to overcome cross-reactivity of novel androgen receptor inhibitors | | Descriptor: | 1,2-ETHANEDIOL, 4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine, Androgen receptor | | Authors: | Lallous, N, Li, H, Radaeva, M, Dalal, K, Leblanc, E, Ban, F, Ciesielski, F, Chow, B, Morin, M, Singh, K, Rennie, P.S, Cherkasov, A. | | Deposit date: | 2022-08-10 | | Release date: | 2022-09-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors.
Cells, 11, 2022
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6FC0
 | | Crystal structure of the eIF4E-eIF4G complex from Chaetomium thermophilum | | Descriptor: | Eukaryotic translation initiation factor 4E-like protein, Eukaryotic translation initiation factor 4G | | Authors: | Gruener, S, Valkov, E. | | Deposit date: | 2017-12-20 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.293 Å) | | Cite: | Structural motifs in eIF4G and 4E-BPs modulate their binding to eIF4E to regulate translation initiation in yeast.
Nucleic Acids Res., 46, 2018
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6UVE
 | | Crystal structure of BCL-XL bound to compound 7: (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid | | Descriptor: | (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1 | | Authors: | Roy, M.J, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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5TMZ
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the estradiol derivative, (8S,9S,13S,14S,17S)-16-(3-methoxybenzyl)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol | | Descriptor: | (9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Erumbi, R, Srinivasan, S, Bruno, N.E, Nowak, J, Izard, T, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-10-13 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.207 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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6UVD
 | | Crystal structure of BCL-XL bound to compound 2: (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid | | Descriptor: | (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | Authors: | Roy, M.J, Birkinshaw, R, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVH
 | | Crystal structure of BCL-XL bound to compound 15: (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid | | Descriptor: | (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | Authors: | Roy, M.J, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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5NVA
 | | Substrate-bound outward-open state of a Na+-coupled sialic acid symporter reveals a novel Na+-site | | Descriptor: | N-acetyl-beta-neuraminic acid, Putative sodium:solute symporter, SODIUM ION | | Authors: | Wahlgren, W.Y, North, R.A, Dunevall, E, Goyal, P, Grabe, M, Dobson, R, Abramson, J, Ramaswamy, S, Friemann, R. | | Deposit date: | 2017-05-03 | | Release date: | 2018-04-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Substrate-bound outward-open structure of a Na+-coupled sialic acid symporter reveals a new Na+site.
Nat Commun, 9, 2018
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3MI2
 | | Crystal structure of human orotidine-5'-monophosphate decarboxylase complexed with pyrazofurin monophosphate | | Descriptor: | (1S)-1,4-anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-5-O-phosphono-D-ribitol, Uridine 5'-monophosphate synthase | | Authors: | Liu, Y, To, T, Kotra, L.P, Pai, E.F. | | Deposit date: | 2010-04-09 | | Release date: | 2010-05-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural determinants for the inhibitory ligands of orotidine-5'-monophosphate decarboxylase.
Bioorg.Med.Chem., 18, 2010
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2C4A
 | | Structure of Neuraminidase Subtype N9 Complexed with 30 MM Sialic Acid (NANA, NEU5AC), Crystal Soaked for 3 Hours at 291 K. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Rudino-Pinera, E, Tunnah, P, Crennell, S.J, Webster, R.G, Laver, W.G, Garman, E.F. | | Deposit date: | 2005-10-17 | | Release date: | 2007-03-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The Crystal Structure of Influenza Type a Virus Neuraminidase of the N6 Subtype at 1.85 A Resolution
To be Published
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