PDB: 245663 resultsInfo pagesStatus searchChemie searchBIRD

---

5RWD	INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z1675346324 Descriptor: DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1, trans-3-[(2,6-dimethylpyrimidin-4-yl)(methyl)amino]cyclobutan-1-ol Authors: Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. Deposit date: 2020-10-30 Release date: 2020-11-11 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (1.29 Å) Cite: Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2. Structure, 2024
4OFP	Crystal Structure of SYG-2 D3-D4 Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Protein SYG-2 Authors: Ozkan, E, Garcia, K.C. Deposit date: 2014-01-15 Release date: 2014-02-19 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (3 Å) Cite: Extracellular Architecture of the SYG-1/SYG-2 Adhesion Complex Instructs Synaptogenesis. Cell(Cambridge,Mass.), 156, 2014
3R5A	Pseudomonas aeruginosa DapD (PA3666) in complex with D-2-aminopimelate Descriptor: (2R)-2-aminoheptanedioic acid, GLYCEROL, Tetrahydrodipicolinate N-succinyletransferase Authors: Sandalova, T, Schnell, R, Schneider, G. Deposit date: 2011-03-18 Release date: 2012-01-25 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.89 Å) Cite: Tetrahydrodipicolinate N-succinyltransferase and dihydrodipicolinate synthase from Pseudomonas aeruginosa: structure analysis and gene deletion. Plos One, 7, 2012
5G4R	BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-6-2R-2- methylpiperazin-1-yl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl-2- methoxybenzamide Descriptor: N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-2-methoxy-benzamide, PEREGRIN Authors: Chung, C. Deposit date: 2016-05-16 Release date: 2016-07-06 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.96 Å) Cite: Gsk6853, a Chemical Probe for Inhibition of the Brpf1 Bromodomain. Acs Med.Chem.Lett., 7, 2016
1NK7	GUANINE-ADENINE MISMATCH AT THE POLYMERASE ACTIVE SITE Descriptor: DNA POLYMERASE I, DNA PRIMER STRAND, DNA TEMPLATE STRAND, ... Authors: Johnson, S.J, Beese, L.S. Deposit date: 2003-01-02 Release date: 2004-03-30 Last modified: 2023-08-16 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structures of mismatch replication errors observed in a DNA polymerase. Cell(Cambridge,Mass.), 116, 2004
5RZ9	EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z943693514 Descriptor: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Isoform 2 of Band 4.1-like protein 3, ... Authors: Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. Deposit date: 2020-10-30 Release date: 2020-11-11 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.79 Å) Cite: EPB41L3 PanDDA analysis group deposition To Be Published
7FRI	PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z321318226 Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(4-methoxyphenyl)-N'-pyridin-4-ylurea, Tyrosine-protein phosphatase non-receptor type 1 Authors: Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. Deposit date: 2022-10-24 Release date: 2022-11-23 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.86 Å) Cite: Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
3K02	Crystal structures of the GacH receptor of Streptomyces glaucescens GLA.O in the unliganded form and in complex with acarbose and an acarbose homolog. Comparison with acarbose-loaded maltose binding protein of Salmonella typhimurium. Descriptor: 4,6-dideoxy-4-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-allopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose, Acarbose/maltose binding protein GacH, SULFATE ION Authors: Vahedi-Faridi, A, Licht, A, Bulut, H, Schneider, E. Deposit date: 2009-09-24 Release date: 2010-02-16 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Crystal Structures of the Solute Receptor GacH of Streptomyces glaucescens in Complex with Acarbose and an Acarbose Homolog: Comparison with the Acarbose-Loaded Maltose-Binding Protein of Salmonella typhimurium. J.Mol.Biol., 397, 2010
4EQH	Crystal structure of histidine triad nucleotide-binding protein 1 (HINT1) from human complexed with Trp-AMS Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5'-O-[(L-TRYPTOPHYLAMINO)SULFONYL]ADENOSINE, Histidine triad nucleotide-binding protein 1 Authors: Wang, J, Fang, P, Guo, M. Deposit date: 2012-04-18 Release date: 2012-05-02 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.668 Å) Cite: Side chain independent recognition of aminoacyl adenylates by the hint1 transcription suppressor. J.Phys.Chem.B, 116, 2012
5RZP	EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z33546965 Descriptor: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Isoform 2 of Band 4.1-like protein 3, ... Authors: Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. Deposit date: 2020-10-30 Release date: 2020-11-11 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.7 Å) Cite: EPB41L3 PanDDA analysis group deposition To Be Published
7FRH	PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434762 Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N,N-dimethylpyridin-4-amine, Tyrosine-protein phosphatase non-receptor type 1 Authors: Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. Deposit date: 2022-10-24 Release date: 2022-11-23 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.84 Å) Cite: Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
5BVO	Fragment-based discovery of potent and selective DDR1/2 inhibitors Descriptor: Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide Authors: Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. Deposit date: 2015-06-05 Release date: 2015-08-05 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.98 Å) Cite: Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett., 6, 2015
7FRO	PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z744754722 Descriptor: 2-(thiophen-2-yl)-1H-imidazole, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 Authors: Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. Deposit date: 2022-10-24 Release date: 2022-11-23 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.93 Å) Cite: Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
7FRR	PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434906 Descriptor: (benzyloxy)acetic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 Authors: Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. Deposit date: 2022-10-25 Release date: 2022-11-23 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.83 Å) Cite: Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
7FQQ	PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000611a Descriptor: (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 Authors: Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. Deposit date: 2022-10-19 Release date: 2022-11-23 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.88 Å) Cite: Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
4H4B	Human cytosolic 5'-nucleotidase II in complex with Anthraquinone-2,6- disulfonic acid Descriptor: 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid, Cytosolic purine 5'-nucleotidase, GLYCEROL, ... Authors: Rhimi, M, Aghajari, N. Deposit date: 2012-09-17 Release date: 2012-12-26 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Identification and characterization of inhibitors of cytoplasmic 5'-nucleotidase cN-II issued from virtual screening. Biochem Pharmacol, 85, 2013
7FRG	PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z31222641 Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine Authors: Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. Deposit date: 2022-10-24 Release date: 2022-11-23 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.84 Å) Cite: Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
7FQW	PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOCR000171b Descriptor: 2-(thiophen-2-yl)-1H-imidazole, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 Authors: Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. Deposit date: 2022-10-19 Release date: 2022-11-23 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (2.17 Å) Cite: Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
1NDZ	Crystal Structure of Adenosine Deaminase Complexed with FR235999 Descriptor: 1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMIDAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine Deaminase, ZINC ION Authors: Kinoshita, T. Deposit date: 2002-12-09 Release date: 2003-12-09 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2 Å) Cite: A highly potent non-nucleoside adenosine deaminase inhibitor: efficient drug discovery by intentional lead hybridization J.Am.Chem.Soc., 126, 2004
7FRM	PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z509756472 Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide, Tyrosine-protein phosphatase non-receptor type 1 Authors: Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. Deposit date: 2022-10-24 Release date: 2022-11-23 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.91 Å) Cite: Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
5R9C	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14074a in complex with MAP kinase p38-alpha Descriptor: 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine, ACETATE ION, CHLORIDE ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.74 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
7FRS	PanDDA analysis group deposition of ground-state model of PTP1B Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 Authors: Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. Deposit date: 2022-10-26 Release date: 2022-11-23 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.83 Å) Cite: Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
6B8T	Multiconformer model of apo WT PTP1B with glycerol at 240 K Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 Authors: Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. Deposit date: 2017-10-09 Release date: 2018-06-20 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.85 Å) Cite: An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
7FSJ	SDCBP PanDDA analysis group deposition -- The PDZ domans of SDCBP in complex with Z57744712 Descriptor: 1,2-ETHANEDIOL, ALANINE, D-GLUTAMIC ACID, ... Authors: Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. Deposit date: 2023-01-24 Release date: 2023-02-15 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.97 Å) Cite: SDCBP PanDDA analysis group deposition To Be Published
7FSV	SDCBP PanDDA analysis group deposition -- The PDZ domans of SDCBP in complex with Z1454310449 Descriptor: 1,2-ETHANEDIOL, ALANINE, D-GLUTAMIC ACID, ... Authors: Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. Deposit date: 2023-01-24 Release date: 2023-02-15 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (2.25 Å) Cite: SDCBP PanDDA analysis group deposition To Be Published

<2504250525062507250825092510251125122513251425152516251725182519>