3HT6
 
 | | 2-methylphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | Lysozyme, PHOSPHATE ION, o-cresol | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HTD
 | | (Z)-Thiophene-2-carboxaldoxime in complex with T4 lysozyme L99A/M102Q | | Descriptor: | (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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4RMZ
 | | Crystal Structure of IRAK-4 | | Descriptor: | 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]benzamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Johnstone, S, Sudom, A, Liu, J, Walker, N.P, Wang, Z. | | Deposit date: | 2014-10-22 | | Release date: | 2016-01-13 | | Last modified: | 2016-03-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of IRAK-4 kinase in complex with inhibitors: a serine/threonine kinase with tyrosine as a gatekeeper
To be Published
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3RGD
 | | Iron loaded frog M ferritin. Short soaking time | | Descriptor: | FE (III) ION, Ferritin, middle subunit | | Authors: | Bertini, I, Lalli, D, Mangani, S, Pozzi, C, Rosa, C, Theil, E.C, Turano, P. | | Deposit date: | 2011-04-08 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Structural insights into the ferroxidase site of ferritins from higher eukaryotes.
J.Am.Chem.Soc., 134, 2012
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4N2H
 | | Crystal structure of Protein Arginine Deiminase 2 (D177A, 0 mM Ca2+) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Protein-arginine deiminase type-2 | | Authors: | Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R. | | Deposit date: | 2013-10-04 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.808 Å) | | Cite: | Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design.
Acs Chem.Biol., 10, 2015
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5QHJ
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000709a | | Descriptor: | (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol, 1,2-ETHANEDIOL, IODIDE ION, ... | | 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: | 2024-05-22 | | 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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4N20
 | | Crystal structure of Protein Arginine Deiminase 2 (0 mM Ca2+) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R. | | Deposit date: | 2013-10-04 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.657 Å) | | Cite: | Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design.
Acs Chem.Biol., 10, 2015
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3HXZ
 | | Crystal Structure of catalytic fragment of E. coli AlaRS G237A in complex with AlaSA | | Descriptor: | '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE, 2-HYDROXYETHYL DISULFIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Guo, M, Yang, X.-L, Schimmel, P. | | Deposit date: | 2009-06-22 | | Release date: | 2009-12-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Paradox of mistranslation of serine for alanine caused by AlaRS recognition dilemma.
Nature, 462, 2009
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4GH9
 | | Crystal structure of Marburg virus VP35 RNA binding domain | | Descriptor: | ACETATE ION, Polymerase cofactor VP35 | | Authors: | Bale, S, Jean-Philippe, J, Bornholdt, Z.A, Kimberlin, C.K, Halfmann, P, Zandonatti, M.A, Kunert, J, Kroon, G.J.A, Kawaoka, Y, MacRae, I.J, Wilson, I.A, Saphire, E.O. | | Deposit date: | 2012-08-07 | | Release date: | 2012-08-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Marburg Virus VP35 Can Both Fully Coat the Backbone and Cap the Ends of dsRNA for Interferon Antagonism.
Plos Pathog., 8, 2012
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2H9Y
 | | Crystal structure of mouse acetylcholinesterase complexed with m-(N,N,N-trimethylammonio)trifluoroacetophenone | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, HEXAETHYLENE GLYCOL, ... | | Authors: | Bourne, Y, Radic, Z, Sulzenbacher, G, Kim, E, Taylor, P, Marchot, P. | | Deposit date: | 2006-06-12 | | Release date: | 2006-07-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Substrate and product trafficking through the active center gorge of acetylcholinesterase analyzed by crystallography and equilibrium binding
J.Biol.Chem., 281, 2006
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1JU7
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5QJF
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z52425517 | | Descriptor: | 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... | | 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: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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2GP8
 | | NMR SOLUTION STRUCTURE OF THE COAT PROTEIN-BINDING DOMAIN OF BACTERIOPHAGE P22 SCAFFOLDING PROTEIN | | Descriptor: | PROTEIN (SCAFFOLDING PROTEIN) | | Authors: | Sun, Y, Parker, M.H, Weigele, P, Casjens, S, Prevelige Jr, P.E, Krishna, N.R. | | Deposit date: | 1999-05-11 | | Release date: | 1999-05-17 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Structure of the coat protein-binding domain of the scaffolding protein from a double-stranded DNA virus.
J.Mol.Biol., 297, 2000
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5QJU
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z906021418 | | Descriptor: | 1,2-ETHANEDIOL, 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide, 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: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QKA
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z2377835233 | | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide, 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: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QJD
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z240297434 | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-N-(1-methyl-1H-pyrazol-3-yl)-1,2-oxazole-5-carboxamide, 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: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5IYU
 | | AlgE_CIM | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, Alginate production protein AlgE, ... | | Authors: | Ma, P, Weichert, D. | | Deposit date: | 2016-03-24 | | Release date: | 2017-04-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The cubicon method for concentrating membrane proteins in the cubic mesophase.
Nat Protoc, 12, 2017
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1MX5
 | | Crystal Structure of Human Liver Carboxylesterase in complexed with homatropine, a cocaine analogue | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, HOMOTROPINE, ... | | Authors: | Bencharit, S, Morton, C.L, Xue, Y, Potter, P.M, Redinbo, M.R. | | Deposit date: | 2002-10-01 | | Release date: | 2003-04-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis of Heroin and Cocaine Metabolism by a Promiscuous Human Drug-Processing Enzyme
Nat.Struct.Biol., 10, 2003
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5QJP
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1578665941 | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane, 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: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QK7
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1918536193 | | Descriptor: | 1,2-ETHANEDIOL, 5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine, 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: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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3J0A
 | | Homology model of human Toll-like receptor 5 fitted into an electron microscopy single particle reconstruction | | Descriptor: | Toll-like receptor 5, alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Modis, Y, Zhou, K, Kanai, R, Lee, P, Wang, H.W. | | Deposit date: | 2011-06-02 | | Release date: | 2011-12-28 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (26 Å) | | Cite: | Toll-like receptor 5 forms asymmetric dimers in the absence of flagellin.
J.Struct.Biol., 177, 2012
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4BKR
 | | Enoyl-ACP reductase from Yersinia pestis (wildtype, removed Histag) with cofactor NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Hirschbeck, M.W, Neckles, C, Tonge, P.J, Kisker, C. | | Deposit date: | 2013-04-29 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia Pestis Fabv Enoyl-Acp Reductase.
Biochemistry, 55, 2016
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2HD4
 | | Crystal structure of proteinase K inhibited by a lactoferrin octapeptide Gly-Asp-Glu-Gln-Gly-Glu-Asn-Lys at 2.15 A resolution | | Descriptor: | 8-mer Peptide from Lactotransferrin, ACETIC ACID, CALCIUM ION, ... | | Authors: | Prem Kumar, R, Singh, A.K, Singh, N, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2006-06-20 | | Release date: | 2006-07-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of proteinase K inhibited by a lactoferrin octapeptide Gly-Asp-Glu-Gln-Gly-Glu-Asn-Lys at 2.15 A resolution
To be Published
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4GLY
 | | Human urokinase-type plasminogen activator uPA in complex with the two-disulfide bridge peptide UK504 | | Descriptor: | BICYCLIC PEPTIDE INHIBITOR UK504, CHLORIDE ION, GLYCEROL, ... | | Authors: | Buth, S.A, Leiman, P.G, Chen, S, Heinis, C. | | Deposit date: | 2012-08-15 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.518 Å) | | Cite: | Bicyclic Peptide Ligands Pulled out of Cysteine-Rich Peptide Libraries.
J.Am.Chem.Soc., 135, 2013
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4S03
 | | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: I11BIF, Y79I, and F123A mutant | | Descriptor: | Threonine--tRNA ligase | | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | | Deposit date: | 2014-12-30 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
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