5QHR
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000635a | Descriptor: | 1,2-ETHANEDIOL, N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine, Protein FAM83B | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. | Deposit date: | 2018-05-18 | Release date: | 2018-12-19 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QHL
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000551a | Descriptor: | 1,2-ETHANEDIOL, IODIDE ION, Protein FAM83B, ... | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. | Deposit date: | 2018-05-18 | Release date: | 2018-12-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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2R9M
| Cathepsin S complexed with Compound 15 | Descriptor: | Cathepsin S, N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | Authors: | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | Deposit date: | 2007-09-13 | Release date: | 2007-12-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation To be Published
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2R9O
| Cathepsin S complexed with Compound 8 | Descriptor: | Cathepsin S, N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | Authors: | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | Deposit date: | 2007-09-13 | Release date: | 2007-12-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation to be published
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2R9N
| Cathepsin S complexed with Compound 26 | Descriptor: | Cathepsin S, N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | Authors: | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | Deposit date: | 2007-09-13 | Release date: | 2007-12-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation to be published
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4XIA
| STRUCTURES OF D-XYLOSE ISOMERASE FROM ARTHROBACTER STRAIN B3728 CONTAINING THE INHIBITORS XYLITOL AND D-SORBITOL AT 2.5 ANGSTROMS AND 2.3 ANGSTROMS RESOLUTION, RESPECTIVELY | Descriptor: | D-XYLOSE ISOMERASE, MAGNESIUM ION, sorbitol | Authors: | Henrick, K, Collyer, C.A, Blow, D.M. | Deposit date: | 1989-07-05 | Release date: | 1990-04-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of D-xylose isomerase from Arthrobacter strain B3728 containing the inhibitors xylitol and D-sorbitol at 2.5 A and 2.3 A resolution, respectively. J.Mol.Biol., 208, 1989
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5LP4
| Penicillin-Binding Protein (PBP2) from Helicobacter pylori | Descriptor: | Penicillin-binding protein 2 (Pbp2), SULFATE ION | Authors: | Contreras-Martel, C, Martins, A, Ecobichon, C, Maragno, D.M, Mattei, P.J, El Ghachi, M, Boneca, I.G, Dessen, A. | Deposit date: | 2016-08-11 | Release date: | 2017-08-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.03 Å) | Cite: | Molecular architecture of the PBP2-MreC core bacterial cell wall synthesis complex. Nat Commun, 8, 2017
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4YO4
| Crystal Structure of DAPK1 catalytic domain in complex with the hinge binding fragment phthalazine | Descriptor: | ACETATE ION, CHLORIDE ION, Death-associated protein kinase 1, ... | Authors: | Grum-Tokars, V.L, Roy, S.M, Minasov, G, Anderson, W.F, Watterson, D.M. | Deposit date: | 2015-03-11 | Release date: | 2015-05-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structure of DAPK1 catalytic domain in complex with hinge binding fragments To Be Published
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4YPD
| Crystal Structure of DAPK1 catalytic domain in complex with the hinge binding fragment 4-methylpyridazine | Descriptor: | 4-methylpyridazine, CHLORIDE ION, Death-associated protein kinase 1, ... | Authors: | Grum-Tokars, V.L, Minasov, G, Roy, S.M, Anderson, W.F, Watterson, D.M. | Deposit date: | 2015-03-12 | Release date: | 2015-05-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal Structure of DAPK1 catalytic domain in complex with hinge binding fragments To Be Published
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5LP5
| Complex between Penicillin-Binding Protein (PBP2) and MreC from Helicobacter pylori | Descriptor: | Penicillin-binding protein 2 (Pbp2), Rod shape-determining protein (MreC) | Authors: | Contreras-Martel, C, Martins, A, Ecobichon, C, Maragno, D.M, Mattei, P.J, El Ghachi, M, Hicham, S, Hardouin, P, Boneca, I.G, Dessen, A. | Deposit date: | 2016-08-11 | Release date: | 2017-08-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Molecular architecture of the PBP2-MreC core bacterial cell wall synthesis complex. Nat Commun, 8, 2017
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1MWN
| Solution NMR structure of S100B bound to the high-affinity target peptide TRTK-12 | Descriptor: | CALCIUM ION, F-actin capping protein alpha-1 subunit, S-100 protein, ... | Authors: | Inman, K.G, Yang, R, Rustandi, R.R, Miller, K.E, Baldisseri, D.M, Weber, D.J. | Deposit date: | 2002-09-30 | Release date: | 2002-12-18 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Solution NMR structure of S100B bound to the high-affinity target peptide TRTK-12 J.Mol.Biol., 324, 2002
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1OKK
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1XLB
| MECHANISM FOR ALDOSE-KETOSE INTERCONVERSION BY D-XYLOSE ISOMERASE INVOLVING RING OPENING FOLLOWED BY A 1,2-HYDRIDE SHIFT | Descriptor: | D-XYLOSE ISOMERASE, MAGNESIUM ION | Authors: | Collyer, C.A, Henrick, K, Blow, D.M. | Deposit date: | 1991-10-09 | Release date: | 1993-07-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanism for aldose-ketose interconversion by D-xylose isomerase involving ring opening followed by a 1,2-hydride shift. J.Mol.Biol., 212, 1990
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1RJO
| AGAO + Xe | Descriptor: | COPPER (II) ION, GLYCEROL, Phenylethylamine oxidase, ... | Authors: | Guss, J.M, Trambaiolo, D.M, Duff, A.P. | Deposit date: | 2003-11-19 | Release date: | 2004-12-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Using Xenon as a Probe for Dioxygen-binding Sites in Copper Amine Oxidases J.Mol.Biol., 344, 2004
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1XLL
| MECHANISM FOR ALDOSE-KETOSE INTERCONVERSION BY D-XYLOSE ISOMERASE INVOLVING RING OPENING FOLLOWED BY A 1,2-HYDRIDE SHIFT | Descriptor: | D-XYLOSE ISOMERASE, ZINC ION | Authors: | Collyer, C.A, Henrick, K, Blow, D.M. | Deposit date: | 1991-10-09 | Release date: | 1993-07-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanism for aldose-ketose interconversion by D-xylose isomerase involving ring opening followed by a 1,2-hydride shift. J.Mol.Biol., 212, 1990
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1XLF
| MECHANISM FOR ALDOSE-KETOSE INTERCONVERSION BY D-XYLOSE ISOMERASE INVOLVING RING OPENING FOLLOWED BY A 1,2-HYDRIDE SHIFT | Descriptor: | D-XYLOSE ISOMERASE, D-gluconic acid, MANGANESE (II) ION | Authors: | Collyer, C.A, Henrick, K, Blow, D.M. | Deposit date: | 1991-10-09 | Release date: | 1993-07-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanism for aldose-ketose interconversion by D-xylose isomerase involving ring opening followed by a 1,2-hydride shift. J.Mol.Biol., 212, 1990
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1XLI
| MECHANISM FOR ALDOSE-KETOSE INTERCONVERSION BY D-XYLOSE ISOMERASE INVOLVING RING OPENING FOLLOWED BY A 1,2-HYDRIDE SHIFT | Descriptor: | 5-thio-alpha-D-glucopyranose, D-XYLOSE ISOMERASE, MANGANESE (II) ION | Authors: | Collyer, C.A, Henrick, K, Blow, D.M. | Deposit date: | 1991-10-09 | Release date: | 1993-07-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanism for aldose-ketose interconversion by D-xylose isomerase involving ring opening followed by a 1,2-hydride shift. J.Mol.Biol., 212, 1990
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1XLD
| MECHANISM FOR ALDOSE-KETOSE INTERCONVERSION BY D-XYLOSE ISOMERASE INVOLVING RING OPENING FOLLOWED BY A 1,2-HYDRIDE SHIFT | Descriptor: | D-XYLOSE ISOMERASE, MANGANESE (II) ION, Xylitol | Authors: | Collyer, C.A, Henrick, K, Blow, D.M. | Deposit date: | 1991-10-09 | Release date: | 1993-07-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanism for aldose-ketose interconversion by D-xylose isomerase involving ring opening followed by a 1,2-hydride shift. J.Mol.Biol., 212, 1990
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1XLC
| MECHANISM FOR ALDOSE-KETOSE INTERCONVERSION BY D-XYLOSE ISOMERASE INVOLVING RING OPENING FOLLOWED BY A 1,2-HYDRIDE SHIFT | Descriptor: | D-XYLOSE ISOMERASE, MAGNESIUM ION, Xylitol | Authors: | Collyer, C.A, Henrick, K, Blow, D.M. | Deposit date: | 1991-10-09 | Release date: | 1993-07-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanism for aldose-ketose interconversion by D-xylose isomerase involving ring opening followed by a 1,2-hydride shift. J.Mol.Biol., 212, 1990
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1XLG
| MECHANISM FOR ALDOSE-KETOSE INTERCONVERSION BY D-XYLOSE ISOMERASE INVOLVING RING OPENING FOLLOWED BY A 1,2-HYDRIDE SHIFT | Descriptor: | ALUMINUM ION, D-XYLOSE ISOMERASE, MAGNESIUM ION, ... | Authors: | Collyer, C.A, Henrick, K, Blow, D.M. | Deposit date: | 1991-10-09 | Release date: | 1993-07-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanism for aldose-ketose interconversion by D-xylose isomerase involving ring opening followed by a 1,2-hydride shift. J.Mol.Biol., 212, 1990
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1XLJ
| MECHANISM FOR ALDOSE-KETOSE INTERCONVERSION BY D-XYLOSE ISOMERASE INVOLVING RING OPENING FOLLOWED BY A 1,2-HYDRIDE SHIFT | Descriptor: | D-XYLOSE ISOMERASE, MANGANESE (II) ION, Xylitol | Authors: | Collyer, C.A, Henrick, K, Blow, D.M. | Deposit date: | 1991-10-09 | Release date: | 1993-07-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanism for aldose-ketose interconversion by D-xylose isomerase involving ring opening followed by a 1,2-hydride shift. J.Mol.Biol., 212, 1990
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1XLH
| MECHANISM FOR ALDOSE-KETOSE INTERCONVERSION BY D-XYLOSE ISOMERASE INVOLVING RING OPENING FOLLOWED BY A 1,2-HYDRIDE SHIFT | Descriptor: | ALUMINUM ION, D-XYLOSE ISOMERASE | Authors: | Collyer, C.A, Henrick, K, Blow, D.M. | Deposit date: | 1991-10-09 | Release date: | 1993-07-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanism for aldose-ketose interconversion by D-xylose isomerase involving ring opening followed by a 1,2-hydride shift. J.Mol.Biol., 212, 1990
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1XLA
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1XLE
| MECHANISM FOR ALDOSE-KETOSE INTERCONVERSION BY D-XYLOSE ISOMERASE INVOLVING RING OPENING FOLLOWED BY A 1,2-HYDRIDE SHIFT | Descriptor: | D-XYLOSE ISOMERASE, MANGANESE (II) ION | Authors: | Collyer, C.A, Henrick, K, Blow, D.M. | Deposit date: | 1991-10-09 | Release date: | 1993-07-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanism for aldose-ketose interconversion by D-xylose isomerase involving ring opening followed by a 1,2-hydride shift. J.Mol.Biol., 212, 1990
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1XLK
| MECHANISM FOR ALDOSE-KETOSE INTERCONVERSION BY D-XYLOSE ISOMERASE INVOLVING RING OPENING FOLLOWED BY A 1,2-HYDRIDE SHIFT | Descriptor: | D-XYLOSE ISOMERASE, MANGANESE (II) ION | Authors: | Collyer, C.A, Henrick, K, Blow, D.M. | Deposit date: | 1991-10-09 | Release date: | 1993-07-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanism for aldose-ketose interconversion by D-xylose isomerase involving ring opening followed by a 1,2-hydride shift. J.Mol.Biol., 212, 1990
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