5QAE
 
 | | OXA-48 IN COMPLEX WITH COMPOUND 8b | | Descriptor: | 1,2-ETHANEDIOL, 3-(3-fluorophenyl)benzoic acid, Beta-lactamase, ... | | Authors: | Lund, B.A, Leiros, H.K.S. | | Deposit date: | 2017-07-11 | | Release date: | 2018-01-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
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7HP4
 | | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014856-001 | | Descriptor: | (2M)-2-[6-(methylamino)pyridin-3-yl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide, DIMETHYL SULFOXIDE, SULFATE ION, ... | | Authors: | Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Lee, A, Kenton, N, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F. | | Deposit date: | 2024-11-07 | | Release date: | 2025-02-26 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7HOJ
 | | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1269184291 | | Descriptor: | 3-bromanyl-1-methyl-pyridine, DIMETHYL SULFOXIDE, Serine protease NS3, ... | | Authors: | Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Lee, A, Kenton, N, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F. | | Deposit date: | 2024-11-07 | | Release date: | 2025-02-26 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7HP6
 | | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014903-001 | | Descriptor: | (4R)-2-methyl-N-(3-methylpyridin-4-yl)imidazo[1,2-a]pyridine-7-carboxamide, DIMETHYL SULFOXIDE, SULFATE ION, ... | | Authors: | Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Lee, A, Kenton, N, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F. | | Deposit date: | 2024-11-07 | | Release date: | 2025-02-26 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7HOR
 | | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014712-001 | | Descriptor: | (2P)-2-(2-methoxypyridin-4-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide, DIMETHYL SULFOXIDE, Serine protease NS3, ... | | Authors: | Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Lee, A, Kenton, N, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F. | | Deposit date: | 2024-11-07 | | Release date: | 2025-02-26 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7HOX
 | | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014821-001 | | Descriptor: | (2P)-2-(6-methoxypyridin-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide, DIMETHYL SULFOXIDE, SULFATE ION, ... | | Authors: | Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Lee, A, Kenton, N, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F. | | Deposit date: | 2024-11-07 | | Release date: | 2025-02-26 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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2AUZ
 | | Cathepsin K complexed with a semicarbazone inhibitor | | Descriptor: | 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE, Cathepsin K, SULFATE ION | | Authors: | Adkison, K.K, Barrett, D.G, Deaton, D.N, Gampe, R.T, Hassell, A.M, Long, S.T, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M. | | Deposit date: | 2005-08-29 | | Release date: | 2006-08-08 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors?
Bioorg.Med.Chem.Lett., 16, 2006
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7HOS
 | | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014657-001 | | Descriptor: | 5-cyclopropyl-1,2-dimethyl-N-(3-methylpyridin-4-yl)-1H-pyrrole-3-carboxamide, DIMETHYL SULFOXIDE, SULFATE ION, ... | | Authors: | Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Lee, A, Kenton, N, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F. | | Deposit date: | 2024-11-07 | | Release date: | 2025-02-26 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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9DCW
 | | FKBP1a (FKBP12) co-crystal structure with macrocycle molecular glue | | Descriptor: | (5S,14R,16aS,21R,28S,30aR)-14-[2-(3,4-dimethoxyphenyl)ethyl]-24,24,28-trimethyl-2-methylidene-1,3,4,17,18,19,20,24,25,28,29,30a-dodecahydro-2H,14H-9,13-(metheno)dipyrido[1,2-d:1',2'-o][1,10,18,4,7,15]trioxatriazacyclotetracosine-6,16,22,23,27,30(7H,16aH)-hexone, Peptidyl-prolyl cis-trans isomerase FKBP1A | | Authors: | Salcius, M.J, King, D.A, Clark, K. | | Deposit date: | 2024-08-27 | | Release date: | 2025-03-26 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.721 Å) | | Cite: | Identification and characterization of ternary complexes consisting of FKBP12, MAPRE1 and macrocyclic molecular glues.
Rsc Chem Biol, 6, 2025
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4AB4
 | | Structure of Xenobiotic Reductase B from Pseudomonas putida in complex with TNT | | Descriptor: | 1,2-ETHANEDIOL, 2,4,6-TRINITROTOLUENE, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Carvalho, A.L, Mukhopadhyay, A, Romao, M.J, Bursakov, S, Kladova, A, Ramos, J.L, van Dillewijn, P. | | Deposit date: | 2011-12-06 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Determinants of Aromatic Ring Reduction in the Xenobiotic Reductase B from Pseudomonas Putida
To be Published
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2WOT
 | | ALK5 IN COMPLEX WITH 4-((5,6-dimethyl-2-(2-pyridyl)-3-pyridyl)oxy)-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine | | Descriptor: | 1,2-ETHANEDIOL, 4-[(5,6-DIMETHYL-2,2'-BIPYRIDIN-3-YL)OXY]-N-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-2-AMINE, TGF-BETA RECEPTOR TYPE-1 | | Authors: | Norman, R.A, Debreczeni, J.E, Goldberg, F.W, Ward, R.A, Finlay, R, Powell, S.J, Roberts, N.J, Dishington, A.P, Gingell, H.J, Wickson, K.F, Roberts, A.L. | | Deposit date: | 2009-07-28 | | Release date: | 2009-09-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Rapid Generation of a High Quality Lead for Transforming Growth Factor-Beta (Tgf-Beta) Type I Receptor (Alk5).
J.Med.Chem., 52, 2009
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7AFZ
 | | L1 metallo-b-lactamase with compound EBL-1306 | | Descriptor: | 3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | | Authors: | Hinchliffe, P, Spencer, J, Brem, J. | | Deposit date: | 2020-09-21 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Imitation of beta-lactam binding enables broad-spectrum metallo-beta-lactamase inhibitors.
Nat.Chem., 14, 2022
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1KY1
 | | METHIONINE CORE MUTANT OF T4 LYSOZYME | | Descriptor: | 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, LYSOZYME | | Authors: | Gassner, N.C, Baase, W.A, Mooers, B.H, Busam, R.D, Weaver, L.H, Lindstrom, J.D, Quillin, M.L, Matthews, B.W. | | Deposit date: | 2002-02-01 | | Release date: | 2003-06-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Multiple methionine substitutions are tolerated in T4 lysozyme and have coupled effects on folding and stability
BIOPHYS.CHEM., 100, 2003
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8AGB
 | | Structure of yeast oligosaccharylransferase complex with lipid-linked oligosaccharide bound | | Descriptor: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ramirez, A.S, de Capitani, M, Pesciullesi, G, Kowal, J, Bloch, J.S, Irobalieva, R.N, Aebi, M, Reymond, J.L, Locher, K.P. | | Deposit date: | 2022-07-19 | | Release date: | 2022-12-07 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Molecular basis for glycan recognition and reaction priming of eukaryotic oligosaccharyltransferase.
Nat Commun, 13, 2022
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7HOZ
 | | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014795-001 | | Descriptor: | DIMETHYL SULFOXIDE, N-(1-methyl-1H-pyrazol-4-yl)quinoline-5-carboxamide, SULFATE ION, ... | | Authors: | Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Lee, A, Kenton, N, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F. | | Deposit date: | 2024-11-07 | | Release date: | 2025-02-26 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7HV0
 | | Group deposition of Coxsackievirus A16 (G-10) 2A protease in complex with inhibitors from the ASAP AViDD centre -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with ASAP-0032059-001 (A71EV2A-x3279) | | Descriptor: | 1-methyl-N-(2,4,6-trimethylphenyl)-1H-pyrazol-3-amine, DIMETHYL SULFOXIDE, Protease 2A, ... | | Authors: | Lithgo, R.M, Fairhead, M, Koekemoer, L, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Godoy, A.S, Aschenbrenner, J.C, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Kenton, N, Tucker, J, DiPoto, M, Lee, A, Fearon, D, von Delft, F. | | Deposit date: | 2025-01-10 | | Release date: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Group deposition of Coxsackievirus A16 (G-10) 2A protease in complex with inhibitors from the ASAP AViDD centre
To Be Published
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5ZZC
 | | Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 1.94A resolution | | Descriptor: | CHLORIDE ION, DEPHOSPHO COENZYME A, MAGNESIUM ION, ... | | Authors: | Gupta, A, Singh, P.K, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2018-05-31 | | Release date: | 2018-06-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 1.94 A resolution
To Be Published
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1L0K
 | | METHIONINE CORE MUTANT OF T4 LYSOZYME | | Descriptor: | 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, LYSOZYME | | Authors: | Gassner, N.C, Baase, W.A, Mooers, B.H, Busam, R.D, Weaver, L.H, Lindstrom, J.D, Quillin, M.L, Matthews, B.W. | | Deposit date: | 2002-02-11 | | Release date: | 2003-06-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Multiple methionine substitutions are tolerated in T4 lysozyme and have coupled effects on folding and stability
BIOPHYS.CHEM., 100, 2003
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5UBK
 | | Inactive S1A/N269D-cpPvdQ mutant in complex with the pyoverdine precursor PVDIq reveals a specific binding pocket for the D-Tyr of this substrate | | Descriptor: | Acyl-homoserine lactone acylase PvdQ, N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine | | Authors: | Mascarenhas, R, Catlin, D, Wu, R, Clevenger, K, Fast, W, Liu, D. | | Deposit date: | 2016-12-20 | | Release date: | 2017-03-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Circular Permutation Reveals a Chromophore Precursor Binding Pocket of the Siderophore Tailoring Enzyme PvdQ
To Be Published
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5QAK
 | | OXA-48 IN COMPLEX WITH COMPOUND 14 | | Descriptor: | 1,2-ETHANEDIOL, 3-[3-(dimethylamino)phenyl]benzoic acid, Beta-lactamase, ... | | Authors: | Lund, B.A, Leiros, H.K.S. | | Deposit date: | 2017-07-11 | | Release date: | 2018-01-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
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5D6Q
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea, DNA gyrase subunit B, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-12 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
J.Med.Chem., 58, 2015
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6Q1P
 | | Glucocerebrosidase in complex with pharmacological chaperone norIMX8 | | Descriptor: | (2S,3S,4S,5R)-2-{[(4-methylpentyl)sulfonyl]methyl}piperidine-3,4,5-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Vickers, C, Withers, S.G, Boraston, A.B. | | Deposit date: | 2019-08-05 | | Release date: | 2020-08-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.796 Å) | | Cite: | Pharmacological chaperones for GCase that switch conformation with pH enhance enzyme levels in Gaucher animal models.
To Be Published
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1L67
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1L16
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7HOU
 | | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014704-001 | | Descriptor: | (2P)-2-(6-fluoro-5-methylpyridin-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide, DIMETHYL SULFOXIDE, SULFATE ION, ... | | Authors: | Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Lee, A, Kenton, N, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F. | | Deposit date: | 2024-11-07 | | Release date: | 2025-02-26 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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