7O5C
 
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-159 | | Descriptor: | 14-3-3 protein sigma, 4-methanoyl-~{N}-(1-methylpyrazol-3-yl)benzamide, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-04-08 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7NV4
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-188 | | Descriptor: | 14-3-3 protein sigma, 4-(2,3-dihydroindol-1-ylsulfonyl)benzaldehyde, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-03-15 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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8T8R
 | | Sortilin-PGRN peptide complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Paragranulin peptide, Sortilin, ... | | Authors: | Srivastava, D.B, Srivastava, A, Cherf, G.M, Low, L.Y, Kannan, G. | | Deposit date: | 2023-06-23 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Structural studies of Sortilin-PGRN peptide complex
To Be Published
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8TTM
 | | IgG1 Fc Heterodimer combYSelect1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoglobulin gamma-1 heavy chain | | Authors: | Azzam, T, Du, J.J, Sundberg, E.J. | | Deposit date: | 2023-08-14 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Combinatorially restricted computational design of protein-protein interfaces to produce IgG heterodimers.
Sci Adv, 10, 2024
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7OUX
 | | PARP15 catalytic domain in complex with OUL228 | | Descriptor: | 8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-06-14 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
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7P3J
 | | EED in complex with compound 4 | | Descriptor: | 8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one, MAGNESIUM ION, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | | Authors: | Read, J.A. | | Deposit date: | 2021-07-07 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
J.Med.Chem., 64, 2021
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7OTH
 | | PARP15 catalytic domain in complex with OUL219 | | Descriptor: | 8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-06-10 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
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1B3W
 | | XYLANASE FROM PENICILLIUM SIMPLICISSIMUM, COMPLEX WITH XYLOBIOSE | | Descriptor: | PROTEIN (XYLANASE), alpha-D-xylopyranose-(1-4)-beta-D-xylopyranose, beta-D-xylopyranose | | Authors: | Schmidt, A, Kratky, C. | | Deposit date: | 1998-12-15 | | Release date: | 1999-04-07 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Xylan binding subsite mapping in the xylanase from Penicillium simplicissimum using xylooligosaccharides as cryo-protectant.
Biochemistry, 38, 1999
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7OUW
 | | PARP15 catalytic domain in complex with OUL220 | | Descriptor: | 8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-06-14 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
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7P3C
 | | EED in complex with compound 4 | | Descriptor: | N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide, Polycomb protein EED | | Authors: | Read, J.A. | | Deposit date: | 2021-07-07 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
J.Med.Chem., 64, 2021
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8T8S
 | | Sortilin-PGRN peptide complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Paragranulin peptide, ... | | Authors: | Srivastava, D.B, Srivastava, A, Cherf, G.M, Low, L.Y, Kannan, G. | | Deposit date: | 2023-06-23 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Structural studies of Sortilin-PGRN peptide complex
To Be Published
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7OTF
 | | PARP15 catalytic domain in complex with OUL213 | | Descriptor: | 8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-06-10 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
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7OQQ
 | | PARP15 catalytic domain in complex with TIQ-A | | Descriptor: | 4H-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-06-04 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
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7P3G
 | | EED in complex with compound 4 | | Descriptor: | N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-N8-methyl-N8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine, Polycomb protein EED | | Authors: | Read, J.A. | | Deposit date: | 2021-07-07 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
J.Med.Chem., 64, 2021
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8TUD
 | | IgG1 Fc Heterodimer combYSelect2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoglobulin gamma-1 heavy chain | | Authors: | Azzam, T, Du, J.J, Sundberg, E.J. | | Deposit date: | 2023-08-16 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Combinatorially restricted computational design of protein-protein interfaces to produce IgG heterodimers.
Sci Adv, 10, 2024
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3K5T
 | | Crystal structure of human diamine oxidase in space group C2221 | | 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: | McGrath, A.P, Guss, J.M. | | Deposit date: | 2009-10-08 | | Release date: | 2010-02-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | A new crystal form of human diamine oxidase.
Acta Crystallogr.,Sect.F, 66, 2010
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6T3F
 | | Crystal structure Nipah virus fusion glycoprotein in complex with a neutralising Fab fragment | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Fab66 heavy chain, ... | | Authors: | Avanzato, V.A, Pryce, R, Walter, T.S, Bowden, T.A. | | Deposit date: | 2019-10-10 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | A structural basis for antibody-mediated neutralization of Nipah virus reveals a site of vulnerability at the fusion glycoprotein apex.
Proc.Natl.Acad.Sci.USA, 116, 2019
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7STZ
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7OJX
 | | E2 UBE2K covalently linked to donor Ub, acceptor di-Ub, and RING E3 primed for K48-linked Ub chain synthesis | | Descriptor: | 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione), E3 ubiquitin-protein ligase RNF38, Polyubiquitin-B, ... | | Authors: | Majorek, K.A, Nakasone, M.A, Huang, D.T. | | Deposit date: | 2021-05-17 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of UBE2K-Ub/E3/polyUb reveals mechanisms of K48-linked Ub chain extension.
Nat.Chem.Biol., 18, 2022
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1NV6
 | | Fructose-1,6-Bisphosphatase Complex With Magnesium, Fructose-6-Phosphate, Phosphate, EDTA and Thallium (20 mM) | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-Bisphosphatase, HYDROGENPHOSPHATE ION, ... | | Authors: | Choe, J, Iancu, C.V, Fromm, H.J, Honzatko, R.B. | | Deposit date: | 2003-02-02 | | Release date: | 2003-07-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Interaction of Tl+ with product complexes of fructose-1,6-bisphosphatase
J.BIOL.CHEM., 278, 2003
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6Q8Z
 | | Structure of human galactokinase 1 bound with N-(Cyclobutylmethyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2018-12-16 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human galactokinase 1 bound with N-(Cyclobutylmethyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
To Be Published
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7P9D
 | | Crystal structure of Chlamydomonas reinhardtii NADPH Dependent Thioredoxin Reductase 1 domain | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin reductase | | Authors: | Singh, R.K, Marchetti, G.M, Hippler, M, Kuemmel, D. | | Deposit date: | 2021-07-27 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural analysis revealed a novel conformation of the NTRC reductase domain from Chlamydomonas reinhardtii.
J.Struct.Biol., 214, 2021
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7PC0
 | | GABA-A receptor bound by a-Cobratoxin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-cobratoxin, ... | | Authors: | Kasaragod, V.B, Miller, P.S. | | Deposit date: | 2021-08-03 | | Release date: | 2022-02-09 | | Last modified: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Mechanisms of inhibition and activation of extrasynaptic alpha beta GABA A receptors.
Nature, 602, 2022
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8ASE
 | | Crystal structure of Thrombin in complex with macrocycle T3 | | Descriptor: | (8~{S},14~{S},18~{E})-8-[(4-chlorophenyl)methyl]-3,21-dithia-7,10,16-triazatricyclo[21.2.2.1^{10,14}]octacosa-1(26),18,23(27),24-tetraene-6,9,15-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Chinellato, M, Angelini, A, Nielsen, A, Heinis, C, Cendron, L. | | Deposit date: | 2022-08-19 | | Release date: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal structure of Thrombin in complex with optimized macrocycles T1 and T3
To Be Published
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7NXM
 | | Structure of human cathepsin K in complex with the selective activity-based probe Gu3416 | | Descriptor: | Cathepsin K, N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide, SULFATE ION | | Authors: | Busa, M, Benysek, J, Lemke, C, Gutschow, M, Mares, M. | | Deposit date: | 2021-03-18 | | Release date: | 2021-09-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | An Activity-Based Probe for Cathepsin K Imaging with Excellent Potency and Selectivity.
J.Med.Chem., 64, 2021
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