4BWU
 
 | | Three-dimensional structure of the K109A mutant of Paracoccus pantotrophus pseudoazurin at pH 5.5 | | Descriptor: | COPPER (II) ION, PSEUDOAZURIN, SULFATE ION | | Authors: | Freire, F, Mestre, A, Pinho, J, Najmudin, S, Bonifacio, C, Pauleta, S.R, Romao, M.J. | | Deposit date: | 2013-07-04 | | Release date: | 2014-07-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Exploring the Surface Determinants of Paracoccus Pantotrophus Pseudoazurin
To be Published
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5A7I
 | | Crystal structure of INPP5B in complex with biphenyl 3,3',4,4',5,5'- hexakisphosphate | | Descriptor: | Biphenyl 3,3',4,4',5,5'-hexakisphosphate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Tresaugues, L, Mills, S.J, Silvander, C, Cozier, G, Potter, B.V.L, Norldund, P. | | Deposit date: | 2015-07-06 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Crystal Structures of Type-II Inositol Polyphosphate 5-Phosphatase Inpp5B with Synthetic Inositol Polyphosphate Surrogates Reveal New Mechanistic Insights for the Inositol 5-Phosphatase Family.
Biochemistry, 55, 2016
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5A5I
 | | Cytochrome 2C9 P450 inhibitor complex | | Descriptor: | CYTOCHROME P450 2C9, N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Skerratt, S.E, de Groot, M.J, Phillips, C. | | Deposit date: | 2015-06-18 | | Release date: | 2016-08-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a Novel Binding Pocket for Cyp 2C9 Inhibitors: Crystallography, Pharmacophore Modelling and Inhibitor Sar.
Med.Chem.Comm., 7, 2016
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5A3I
 | | Crystal Structure of a Complex formed between FLD194 Fab and Transmissible Mutant H5 Haemagglutinin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ANTI-HAEMAGGLUTININ HA1 FAB HEAVY CHAIN, ... | | Authors: | Xiong, X, Corti, D, Liu, J, Pinna, D, Foglierini, M, Calder, L.J, Martin, S.R, Lin, Y.P, Walker, P.A, Collins, P.J, Monne, I, Suguitan Jr, A.L, Santos, C, Temperton, N.J, Subbarao, K, Lanzavecchia, A, Gamblin, S.J, Skehel, J.J. | | Deposit date: | 2015-06-01 | | Release date: | 2015-07-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Structures of Complexes Formed by H5 Influenza Hemagglutinin with a Potent Broadly Neutralizing Human Monoclonal Antibody.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5A63
 | | Cryo-EM structure of the human gamma-secretase complex at 3.4 angstrom resolution. | | Descriptor: | 1,2-DIACYL-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: | Bai, X, Yan, C, Yang, G, Lu, P, Ma, D, Sun, L, Zhou, R, Scheres, S.H.W, Shi, Y. | | Deposit date: | 2015-06-24 | | Release date: | 2015-08-05 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | An Atomic Structure of Human Gamma-Secretase
Nature, 525, 2015
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4BRZ
 | | Haloalkane dehalogenase | | Descriptor: | CHLORIDE ION, HALOALKANE DEHALOGENASE | | Authors: | Novak, H.R, Sayer, C, Isupov, M, Gotz, D, Spragg, A.M, Littlechild, J.A. | | Deposit date: | 2013-06-06 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Biochemical and Structural Characterisation of a Haloalkane Dehalogenase from a Marine Rhodobacteraceae.
FEBS Lett., 588, 2014
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4BUZ
 | | SIR2 COMPLEX STRUCTURE MIXTURE OF EX-527 INHIBITOR AND REACTION PRODUCTS OR OF REACTION SUBSTRATES P53 PEPTIDE AND NAD | | Descriptor: | (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide, 1,2-ETHANEDIOL, 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE, ... | | Authors: | Weyand, M, Lakshminarasimhan, M, Gertz, M, Steegborn, C. | | Deposit date: | 2013-06-24 | | Release date: | 2013-07-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism
Proc.Natl.Acad.Sci.USA, 110, 2013
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4BVT
 | | Cyanuric acid hydrolase: evolutionary innovation by structural concatenation | | Descriptor: | BARBITURIC ACID, CYANURIC ACID AMIDOHYDROLASE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Peat, T.S, Balotra, S, Wilding, M, French, N.G, Briggs, L.J, Panjikar, S, Cowieson, N, Newman, J, Scott, C. | | Deposit date: | 2013-06-28 | | Release date: | 2013-07-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Cyanuric Acid Hydrolase: Evolutionary Innovation by Structural Concatenation.
Mol.Microbiol., 88, 2013
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5QTN
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with SS-4432 | | Descriptor: | 1,2-ETHANEDIOL, 5-fluoro-1H-pyrrolo[2,3-b]pyridine, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-08-14 | | Release date: | 2019-12-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QTQ
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with FS-1169 | | Descriptor: | 1,2-ETHANEDIOL, 5-fluoroquinazolin-4(3H)-one, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-08-14 | | Release date: | 2019-12-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QK0
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1270312110 | | Descriptor: | 1,2-ETHANEDIOL, 2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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4BZ7
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with M344 | | Descriptor: | 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, GLYCEROL, HISTONE DEACETYLASE 8, ... | | Authors: | Marek, M, Romier, C. | | Deposit date: | 2013-07-24 | | Release date: | 2013-08-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni.
Plos Pathog., 9, 2013
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4ZUT
 | | Crystal structure of Equine MHC I(Eqca-N*00602) in complexed with equine infectious anaemia virus (EIAV) derived peptide Gag-GW12 | | Descriptor: | Beta-2-microglobulin, Classical MHC class I antigen, GLY-SER-GLN-LYS-LEU-THR-THR-GLY-ASN-CYS-ASN-TRP | | Authors: | Yao, S, Liu, J, Qi, J, Chen, R, Zhang, N, Liu, Y, Xia, C. | | Deposit date: | 2015-05-17 | | Release date: | 2016-04-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Illumination of Equine MHC Class I Molecules Highlights Unconventional Epitope Presentation Manner That Is Evolved in Equine Leukocyte Antigen Alleles
J Immunol., 196, 2016
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4ZUX
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5QTO
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with 1R-0641 | | Descriptor: | 1,2-ETHANEDIOL, 3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-08-14 | | Release date: | 2019-12-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QTL
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with GB-0804 | | Descriptor: | 1,2-ETHANEDIOL, 4-(trifluoromethyl)pyrimidin-2-amine, CHLORIDE ION, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-10-31 | | Release date: | 2019-12-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QTP
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with AE-0227 | | Descriptor: | 1,2-ETHANEDIOL, 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-08-14 | | Release date: | 2019-12-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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4C45
 | | Crystal structure of human pterin-4-alpha-carbinolamine dehydratase 2 (PCBD2) | | Descriptor: | 1,2-ETHANEDIOL, PTERIN-4-ALPHA-CARBINOLAMINE DEHYDRATASE 2 | | Authors: | Kopec, J, Kiyani, W, Vollmar, M, Shrestha, L, Canning, P, von Delft, F, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Yue, W.W. | | Deposit date: | 2013-08-30 | | Release date: | 2013-09-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal Structure of Human Pterin-4-Alpha- Carbinolamine Dehydratase 2 (Pcbd2)
To be Published
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5QTR
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with FS-3764 | | Descriptor: | 1,2-ETHANEDIOL, 6-fluoroquinazolin-4(3H)-one, MAGNESIUM ION, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-10-31 | | Release date: | 2019-12-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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4C4J
 | | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | | Descriptor: | DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | | Deposit date: | 2013-09-05 | | Release date: | 2013-12-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
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5AEF
 | | Electron cryo-microscopy of an Abeta(1-42)amyloid fibril | | Descriptor: | AMYLOID BETA A4 PROTEIN | | Authors: | Schmidt, M, Rohou, A, Lasker, K, Yadav, J.K, Schiene-Fischer, C, Fandrich, M, Grigorieff, N. | | Deposit date: | 2015-08-29 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (5 Å) | | Cite: | Peptide Dimer Structure in an Abeta(1-42) Fibril Visualized with Cryo-Em
Proc.Natl.Acad.Sci.USA, 112, 2015
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4C5H
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4C6X
 | | Crystal structure of M. tuberculosis C171Q KasA in complex with thiolactomycin (TLM) | | Descriptor: | (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate, 1,2-ETHANEDIOL, 3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1, ... | | Authors: | Schiebel, J, Kapilashrami, K, Fekete, A, Bommineni, G.R, Schaefer, C.M, Mueller, M.J, Tonge, P.J, Kisker, C. | | Deposit date: | 2013-09-19 | | Release date: | 2013-10-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Basis for the Recognition of Mycolic Acid Precursors by Kasa, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis
J.Biol.Chem., 288, 2013
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5QTM
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with FS-2639 | | Descriptor: | 1,2-ETHANEDIOL, 7-fluoroquinazolin-4(3H)-one, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-08-14 | | Release date: | 2019-12-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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4C6V
 | | Crystal structure of M. tuberculosis KasA in complex with TLM5 (Soak for 5 min) | | Descriptor: | (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one, 1,2-ETHANEDIOL, 3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1, ... | | Authors: | Schiebel, J, Kapilashrami, K, Fekete, A, Bommineni, G.R, Schaefer, C.M, Mueller, M.J, Tonge, P.J, Kisker, C. | | Deposit date: | 2013-09-19 | | Release date: | 2013-10-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Basis for the Recognition of Mycolic Acid Precursors by Kasa, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis
J.Biol.Chem., 288, 2013
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