5MT4
 
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5N5K
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5NB7
 | | Complement factor D | | Descriptor: | 1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide, Complement factor D, DIMETHYL SULFOXIDE | | Authors: | Mac Sweeney, A, Ostermann, N. | | Deposit date: | 2017-03-01 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
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5NO1
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6H1I
 | | Crystal structure of human Pirin in complex with bisamide compound 2 | | Descriptor: | FE (III) ION, GLYCEROL, Pirin, ... | | Authors: | Ali, S, Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-11 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Privileged Structures and Polypharmacology within and between Protein Families.
ACS Med Chem Lett, 9, 2018
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5NOB
 | | Crystal structure of human tankyrase 2 in complex with OD336 | | Descriptor: | 1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile, Tankyrase-2, ZINC ION | | Authors: | Ignatev, A, Lehtio, L. | | Deposit date: | 2017-04-11 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of a Novel Series of Tankyrase Inhibitors by a Hybridization Approach.
J. Med. Chem., 60, 2017
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5NCZ
 | | mPI3Kd IN COMPLEX WITH inh1 | | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Petersen, J. | | Deposit date: | 2017-03-06 | | Release date: | 2017-06-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration.
J. Med. Chem., 60, 2017
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6H6Q
 | | Fragment Derived XIAP inhibitor | | Descriptor: | 2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Williams, P.A. | | Deposit date: | 2018-07-30 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | A Fragment-Derived Clinical Candidate for Antagonism of X-Linked and Cellular Inhibitor of Apoptosis Proteins: 1-(6-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1 H,2 H,3 H-pyrrolo[3,2- b]pyridin-1-yl)-2-[(2 R,5 R)-5-methyl-2-([(3R)-3-methylmorpholin-4-yl]methyl)piperazin-1-yl]ethan-1-one (ASTX660).
J. Med. Chem., 61, 2018
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5NAR
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5NAW
 | | Complement factor D in complex with the inhibitor (1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-2,3-dicarboxylic acid 2-[(1-carbamoyl-1H-indol-3-yl)-amide] 3-[(3-trifluoromethoxy-phenyl)-amide] | | Descriptor: | (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide, Complement factor D | | Authors: | Mac Sweeney, A, Ostermann, N. | | Deposit date: | 2017-02-28 | | Release date: | 2017-06-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
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5W5O
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5W5J
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8VKO
 | | Cryo-EM structure of SARS-CoV-2 XBB.1.5 spike protein in complex with human ACE2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, ... | | Authors: | Zhu, X, Mannar, D, Saville, J, Poloni, C, Bezeruk, A, Tidey, K, Ahmed, S, Tuttle, K, Vahdatihassani, F, Cholak, S, Cook, L, Steiner, T.S, Subramaniam, S. | | Deposit date: | 2024-01-09 | | Release date: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (2.68 Å) | | Cite: | SARS-CoV-2 XBB.1.5 Spike Protein: Altered Receptor Binding, Antibody Evasion, and Retention of T Cell Recognition
To Be Published
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6OMO
 | | Human BMP6 homodimer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Bone morphogenetic protein 6, ... | | Authors: | Juo, Z.S, Seeherman, H. | | Deposit date: | 2019-04-19 | | Release date: | 2019-05-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A BMP/activin A chimera is superior to native BMPs and induces bone repair in nonhuman primates when delivered in a composite matrix.
Sci Transl Med, 11, 2019
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2LJS
 | | Solution structure of MCoTI-V | | Descriptor: | Trypsin inhibitor 3 | | Authors: | Daly, N.L, Craik, D.J. | | Deposit date: | 2011-09-23 | | Release date: | 2012-08-08 | | Last modified: | 2019-12-25 | | Method: | SOLUTION NMR | | Cite: | Cyclic Peptides Arising by Evolutionary Parallelism via Asparaginyl-Endopeptidase-Mediated Biosynthesis.
Plant Cell, 24, 2012
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6S1I
 | | Crystal Structure of DYRK1A with small molecule inhibitor | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2019-06-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Mining Public Domain Data to Develop Selective DYRK1A Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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6OMN
 | | Glycosylated BMP2 homodimer | | Descriptor: | Bone morphogenetic protein 2, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Juo, Z.S, Seeherman, H. | | Deposit date: | 2019-04-19 | | Release date: | 2019-05-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | A BMP/activin A chimera is superior to native BMPs and induces bone repair in nonhuman primates when delivered in a composite matrix.
Sci Transl Med, 11, 2019
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5PZM
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5PZO
 | | CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE C316N IN COMPLEX WITH 2-(4-FLUOROPHENYL)-N-METHYL-5-[3-({2-METHYL-1-OXO-1-[(1,3,4-THIADIAZOL-2-YL)AMINO]PROPAN-2-YL}CARBAMOYL)PHENYL]-1-BENZOFURAN-3-CARBOXAMIDE | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, 2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-carboxamide, GLYCEROL, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-02-27 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies.
J. Med. Chem., 60, 2017
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7N2G
 | | MicroED structure of human CPEB3 segment(154-161) kinked polymorph phased by ARCIMBOLDO-BORGES | | Descriptor: | CPEB3 | | Authors: | Flores, M.D, Richards, L.S, Zee, C.T, Glynn, C, Gallagher-Jones, M, Sawaya, M.R. | | Deposit date: | 2021-05-29 | | Release date: | 2022-06-01 | | Last modified: | 2024-05-22 | | Method: | ELECTRON CRYSTALLOGRAPHY (1.201 Å) | | Cite: | Fragment-Based Ab Initio Phasing of Peptidic Nanocrystals by MicroED.
Acs Bio Med Chem Au, 3, 2023
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7N2J
 | | MicroED structure of a mutant mammalian prion segment phased by ARCIMBOLDO-BORGES | | Descriptor: | prion protein | | Authors: | Richards, L.S, Flores, M.D, Zee, C.T, Glynn, C, Gallagher-Jones, M, Sawaya, M.R. | | Deposit date: | 2021-05-29 | | Release date: | 2022-06-01 | | Last modified: | 2024-05-22 | | Method: | ELECTRON CRYSTALLOGRAPHY (1.5 Å) | | Cite: | Fragment-Based Ab Initio Phasing of Peptidic Nanocrystals by MicroED.
Acs Bio Med Chem Au, 3, 2023
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7N2K
 | | MicroED structure of sequence variant of repeat segment of the yeast prion New1p phased by ARCIMBOLDO-BORGES | | Descriptor: | prion New1p | | Authors: | Flores, M.D, Richards, L.S, Zee, C.T, Glynn, C, Gallagher-Jones, M, Sawaya, M.R. | | Deposit date: | 2021-05-29 | | Release date: | 2022-06-01 | | Last modified: | 2024-05-22 | | Method: | ELECTRON CRYSTALLOGRAPHY (1.301 Å) | | Cite: | Fragment-Based Ab Initio Phasing of Peptidic Nanocrystals by MicroED.
Acs Bio Med Chem Au, 3, 2023
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7N2L
 | | MicroED structure of a mutant mammalian prion segment | | Descriptor: | prion protein | | Authors: | Flores, M.D, Richards, L.S, Zee, C.T, Glynn, C, Gallagher-Jones, M, Sawaya, M.R. | | Deposit date: | 2021-05-29 | | Release date: | 2022-06-01 | | Last modified: | 2024-05-22 | | Method: | ELECTRON CRYSTALLOGRAPHY (0.9 Å) | | Cite: | Fragment-Based Ab Initio Phasing of Peptidic Nanocrystals by MicroED.
Acs Bio Med Chem Au, 3, 2023
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7N2F
 | | MicroED structure of human CPEB3 segment (154-161) straight polymorph phased by ARCIMBOLDO-BORGES | | Descriptor: | CPEB3 | | Authors: | Flores, M.D, Richards, L.S, Zee, C.T, Glynn, C, Gallagher-Jones, M, Sawaya, M.R. | | Deposit date: | 2021-05-29 | | Release date: | 2022-06-01 | | Last modified: | 2024-05-22 | | Method: | ELECTRON CRYSTALLOGRAPHY (1.2 Å) | | Cite: | Fragment-Based Ab Initio Phasing of Peptidic Nanocrystals by MicroED.
Acs Bio Med Chem Au, 3, 2023
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7N2H
 | | X-Ray structure of a sequence variant of a repeat segment of the yeast prion New1p | | Descriptor: | prion New1p | | Authors: | Richards, L.S, Flores, M.D, Zee, C.T, Glynn, C, Gallagher-Jones, M, Sawaya, M.R. | | Deposit date: | 2021-05-29 | | Release date: | 2022-06-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.102 Å) | | Cite: | Fragment-Based Ab Initio Phasing of Peptidic Nanocrystals by MicroED.
Acs Bio Med Chem Au, 3, 2023
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