5U24
 
 | | X-ray structure of the WlaRG aminotransferase from campylobacter jejuni, K184A mutant in complex with TDP-Fuc3N | | Descriptor: | (2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name), 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Holden, H.M, Thoden, J.B, Dow, G.T, Gilbert, M. | | Deposit date: | 2016-11-29 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural investigation on WlaRG from Campylobacter jejuni: A sugar aminotransferase.
Protein Sci., 26, 2017
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1BLC
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3PI0
 | | Endothiapepsin in complex with a fragment | | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-05 | | Release date: | 2011-11-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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4DNK
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6I3Q
 | | The structure of thiocyanate dehydrogenase from Thioalkalivibrio paradoxus complex with acetate ions. | | Descriptor: | ACETATE ION, COPPER (II) ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Polyakov, K.M, Popov, A.N, Tikhkonova, T.V, Popov, V.O, Trofimov, A.A. | | Deposit date: | 2018-11-07 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Trinuclear copper biocatalytic center forms an active site of thiocyanate dehydrogenase.
Proc.Natl.Acad.Sci.USA, 117, 2020
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4NP3
 | | Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine, CD44 antigen, ... | | Authors: | Liu, L.K, Finzel, B. | | Deposit date: | 2013-11-20 | | Release date: | 2014-04-16 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.
J.Med.Chem., 57, 2014
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7HSU
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z262247854 | | Descriptor: | 2-methoxy-N-[(3S)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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4GRH
 | | Crystal structure of pabB of Stenotrophomonas maltophilia | | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, MAGNESIUM ION, POLYETHYLENE GLYCOL (N=34), ... | | Authors: | Bera, A, Atanasova, V, Ladner, J.E, Parsons, J.F. | | Deposit date: | 2012-08-24 | | Release date: | 2012-12-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure of Aminodeoxychorismate Synthase from Stenotrophomonas maltophilia.
Biochemistry, 51, 2012
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7HRY
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1101755952 | | Descriptor: | Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, SULFATE ION, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.229 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3FU6
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1LI4
 | | Human S-adenosylhomocysteine hydrolase complexed with neplanocin | | Descriptor: | 3-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-CYCLOPENTANE-1,2-DIOL, ISOPROPYL ALCOHOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Yang, X, Hu, Y, Yin, D.H, Turner, M.A, Wang, M, Borchardt, R.T, Howell, P.L, Kuczera, K, Schowen, R.L. | | Deposit date: | 2002-04-17 | | Release date: | 2003-05-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Catalytic strategy of S-adenosyl-L-homocysteine hydrolase: Transition-state
stabilization and the avoidance of abortive reactions
Biochemistry, 42, 2003
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7HT9
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z369263636 | | Descriptor: | N-[(1R)-1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]methanesulfonamide, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.879 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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1HHY
 | | Deglucobalhimycin in complex with D-Ala-D-Ala | | Descriptor: | (2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol, D-ALANINE, DEGLUCOBALHIMYCIN, ... | | Authors: | Lehmann, C, Bunkoczi, G, Sheldrick, G.M, Vertesy, L. | | Deposit date: | 2000-12-29 | | Release date: | 2003-09-05 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (0.89 Å) | | Cite: | Structures of Glycopeptide Antibiotics with Peptides that Model Bacterial Cell-Wall Precursors
J.Mol.Biol., 318, 2002
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4NR8
 | | Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand | | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hay, D, Fedorov, O, Martin, S, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-11-26 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.635 Å) | | Cite: | Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand
To be Published
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5TTG
 | | Crystal structure of catalytic domain of GLP with MS012 | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | DONG, A, ZENG, H, LIU, J, XIONG, Y, BABAULT, N, JIN, J, TEMPEL, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, WU, H, BROWN, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-11-03 | | Release date: | 2017-02-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase.
J. Med. Chem., 60, 2017
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1LLR
 | | CHOLERA TOXIN B-PENTAMER WITH LIGAND BMSC-0012 | | Descriptor: | 3-AMINO-4-{3-[2-(2-PROPOXY-ETHOXY)-ETHOXY]-PROPYLAMINO}-CYCLOBUT-3-ENE-1,2-DIONE, 5-aminocarbonyl-3-nitrophenyl alpha-D-galactopyranoside, CHOLERA TOXIN B SUBUNIT | | Authors: | Merritt, E.A, Hol, W.G.J. | | Deposit date: | 2002-04-30 | | Release date: | 2002-08-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Characterization and crystal structure of a high-affinity pentavalent receptor-binding inhibitor for cholera toxin and E. coli heat-labile enterotoxin.
J.Am.Chem.Soc., 124, 2002
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3PRK
 | | INHIBITION OF PROTEINASE K BY METHOXYSUCCINYL-ALA-ALA-PRO-ALA-CHLOROMETHYL KETONE. AN X-RAY STUDY AT 2.2-ANGSTROMS RESOLUTION | | Descriptor: | CALCIUM ION, METHOXYSUCCINYL-ALA-ALA-PRO-ALA-CHLOROMETHYL KETONE, PROTEINASE K | | Authors: | Wolf, W.M, Bajorath, J, Mueller, A, Raghunathan, S, Singh, T.P, Hinrichs, W, Saenger, W. | | Deposit date: | 1991-08-07 | | Release date: | 1994-01-31 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibition of proteinase K by methoxysuccinyl-Ala-Ala-Pro-Ala-chloromethyl ketone. An x-ray study at 2.2-A resolution.
J.Biol.Chem., 266, 1991
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9BPB
 | | Tethered respiratory III2IV2 supercomplex from Saccharomyces cerevisiae | | Descriptor: | (1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate, (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate, (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl octadecanoate, ... | | Authors: | Eldeeb, M.H, Carlstrom, A, Berndtsson, J, Ott, M, Fontanesi, F. | | Deposit date: | 2024-05-07 | | Release date: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.57 Å) | | Cite: | Differential substrate utilization by yeast respiratory supercomplexes
To Be Published
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4AF3
 | | Human Aurora B Kinase in complex with INCENP and VX-680 | | Descriptor: | AURORA KINASE B, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE, INNER CENTROMERE PROTEIN | | Authors: | Elkins, J.M, Vollmar, M, Wang, J, Picaud, S, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Knapp, S. | | Deposit date: | 2012-01-16 | | Release date: | 2012-04-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal Structure of Human Aurora B in Complex with Incenp and Vx-680.
J.Med.Chem., 55, 2012
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4H3I
 | | Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | | Descriptor: | 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Mandal, M. | | Deposit date: | 2012-09-13 | | Release date: | 2012-11-07 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
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6A6V
 | | Crystal structure of the modified fructosyl peptide oxidase from Aspergillus nidulans with 7 additional mutations, in complex with FSA | | Descriptor: | 1-S-(carboxymethyl)-1-thio-beta-D-fructopyranose, FLAVIN-ADENINE DINUCLEOTIDE, Fructosyl amine: oxygen oxidoreductase | | Authors: | Ogawa, N, Maruyama, Y, Itoh, T, Hashimoto, W, Murata, K. | | Deposit date: | 2018-06-29 | | Release date: | 2019-05-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Creation of haemoglobin A1c direct oxidase from fructosyl peptide oxidase by combined structure-based site specific mutagenesis and random mutagenesis.
Sci Rep, 9, 2019
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7HSM
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z2072621991 | | Descriptor: | 2-(difluoromethoxy)-1-[(3aR,6aS)-hexahydrocyclopenta[c]pyrrol-2(1H)-yl]ethan-1-one, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.239 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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1WU4
 | | Crystal structure of reducing-end-xylose releasing exo-oligoxylanase | | Descriptor: | GLYCEROL, NICKEL (II) ION, xylanase Y | | Authors: | Fushinobu, S, Hidaka, M, Honda, Y, Wakagi, T, Shoun, H, Kitaoka, M. | | Deposit date: | 2004-12-01 | | Release date: | 2005-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural Basis for the Specificity of the Reducing End Xylose-releasing Exo-oligoxylanase from Bacillus halodurans C-125
J.Biol.Chem., 280, 2005
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4DDL
 | | PDE10a Crystal Structure Complexed with Novel Inhibitor | | Descriptor: | 2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2-yl]piperidin-4-yl}propan-2-ol, SULFATE ION, ZINC ION, ... | | Authors: | Chmait, S, Jordan, S, Zhang, J. | | Deposit date: | 2012-01-18 | | Release date: | 2012-03-21 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Discovery of potent, selective, and metabolically stable 4-(pyridin-3-yl)cinnolines as novel phosphodiesterase 10A (PDE10A) inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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7HTC
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z404993336 | | Descriptor: | 5-methyl-N-(1-methyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.811 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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