8VT8
 
 | | UIC-13-BIF-A4Dab NBD-Cl binding | | Descriptor: | 4-chloro-7-nitrobenzofurazan, ACETONITRILE, UIC-13-BIF-A4Dab-NBD-Cl | | Authors: | Ganatra, P. | | Deposit date: | 2024-01-26 | | Release date: | 2024-08-07 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Diverse Proteomimetic Frameworks via Rational Design of pi-Stacking Peptide Tectons.
J.Am.Chem.Soc., 2024
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8QFH
 | | Room temperature crystal structure of the Photoactivated Adenylate Cyclase OaPAC with ATP bound | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Family 3 adenylate cyclase, ... | | Authors: | Chretien, A, Nagel, M.F, Botha, S, de Wijn, R, Brings, L, Doerner, K, Han, H, C.P.Koliyadu, J, Letrun, R, Round, A, Sato, T, Schmidt, C, Secareanu, R, von Stetten, D, Vakili, M, Wrona, A, Bean, R, Mancuso, A, Schulz, J, R.Pearson, A, Kottke, T, Lorenzen, K, Schubert, R. | | Deposit date: | 2023-09-04 | | Release date: | 2023-11-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Light-induced Trp in /Met out Switching During BLUF Domain Activation in ATP-bound Photoactivatable Adenylate Cyclase OaPAC.
J.Mol.Biol., 436, 2024
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8QFJ
 | | Room temperature crystal structure of the Photoactivated Adenylate Cyclase OaPAC after blue light excitation at 2.3 us delay | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Family 3 adenylate cyclase, ... | | Authors: | Chretien, A, Nagel, M.F, Botha, S, de Wijn, R, Brings, L, Doerner, K, Han, H, C.P.Koliyadu, J, Letrun, R, Round, A, Sato, T, Schmidt, C, Secareanu, R, von Stetten, D, Vakili, M, Wrona, A, Bean, R, Mancuso, A, Schulz, J, R.Pearson, A, Kottke, T, Lorenzen, K, Schubert, R. | | Deposit date: | 2023-09-04 | | Release date: | 2023-11-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Light-induced Trp in /Met out Switching During BLUF Domain Activation in ATP-bound Photoactivatable Adenylate Cyclase OaPAC.
J.Mol.Biol., 436, 2024
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8QFI
 | | Room temperature crystal structure of the Photoactivated Adenylate Cyclase OaPAC after blue light excitation at 1.8 us delay | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Family 3 adenylate cyclase, ... | | Authors: | Chretien, A, Nagel, M.F, Botha, S, de Wijn, R, Brings, L, Doerner, K, Han, H, C.P.Koliyadu, J, Letrun, R, Sato, T, Round, A, Schmidt, C, Secareanu, R, von Stetten, D, Vakili, M, Wrona, A, Bean, R, Mancuso, A, Schulz, J, R.Pearson, A, Kottke, T, Lorenzen, K, Schubert, R. | | Deposit date: | 2023-09-04 | | Release date: | 2023-11-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Light-induced Trp in /Met out Switching During BLUF Domain Activation in ATP-bound Photoactivatable Adenylate Cyclase OaPAC.
J.Mol.Biol., 436, 2024
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5NUC
 | | STAPHYLOCOCCAL NUCLEASE, 1-N-PENTANE THIOL DISULFIDE TO V23C VARIANT | | Descriptor: | CALCIUM ION, STAPHYLOCOCCAL NUCLEASE, THYMIDINE-3',5'-DIPHOSPHATE | | Authors: | Wynn, R, Harkins, P.C, Richards, F.M, Fox, R.O. | | Deposit date: | 1998-01-11 | | Release date: | 1998-04-29 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mobile unnatural amino acid side chains in the core of staphylococcal nuclease.
Protein Sci., 5, 1996
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5NUM
 | | Engineered beta-lactoglobulin: variant F105L-L39A in complex with chlorpromazine (LG-LA-CLP) | | Descriptor: | 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine, Beta-lactoglobulin, PHOSPHATE ION | | Authors: | Loch, J.I, Bonarek, P, Tworzydlo, M, Lazinska, I, Szydlowska, J, Lewinski, K. | | Deposit date: | 2017-04-30 | | Release date: | 2018-04-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The engineered beta-lactoglobulin with complementarity to the chlorpromazine chiral conformers.
Int. J. Biol. Macromol., 114, 2018
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3I5L
 | | Allosteric Modulation of DNA by Small Molecules | | Descriptor: | (22R,51R)-22,51-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,61,64,6 5-docosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58),4(66),6,10( 65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone, 5'-D(*CP*CP*AP*GP*GP*(C38)P*CP*TP*GP*G)-3', CALCIUM ION | | Authors: | Chenoweth, D.M, Dervan, P.B. | | Deposit date: | 2009-07-05 | | Release date: | 2009-07-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Allosteric modulation of DNA by small molecules
Proc.Natl.Acad.Sci.USA, 106, 2009
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6RHC
 | | Fragment AZ-003 binding at the TAZpS89/14-3-3 sigma interface | | Descriptor: | 14-3-3 protein sigma, 5-azanyl-4-phenyl-thiophene-2-carboximidamide, CHLORIDE ION, ... | | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Castaldi, P, Ottmann, C. | | Deposit date: | 2019-04-19 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
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4A3F
 | | RNA Polymerase II initial transcribing complex with a 6nt DNA-RNA hybrid and soaked with AMPCPP | | Descriptor: | 5'-D(*AP*GP*CP*TP*CP*AP*AP*GP*TP*AP*CP*TP*TP*DTP *TP*TP*CP*C BRU*GP*GP*TP*CP*AP*TP*T)-3', DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, DNA-DIRECTED RNA POLYMERASE II SUBUNIT RPB1, ... | | Authors: | Cheung, A.C.M, Sainsbury, S, Cramer, P. | | Deposit date: | 2011-09-30 | | Release date: | 2011-12-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structural basis of initial RNA polymerase II transcription.
EMBO J., 30, 2011
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5VER
 | | MOUSE KYNURENINE AMINOTRANSFERASE III, RE-REFINEMENT OF THE PDB STRUCTURE 3E2Z | | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Wlodawer, A, Dauter, Z, Minor, W, Stanfield, R, Porebski, P, Jaskolski, M, Pozharski, E, Weichenberger, C.X, Rupp, B. | | Deposit date: | 2017-04-05 | | Release date: | 2017-11-29 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Detect, correct, retract: How to manage incorrect structural models.
FEBS J., 285, 2018
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8QKK
 | | Cryo-EM structure of MmpL3 from Mycobacterium smegmatis reconstituted into peptidiscs | | Descriptor: | Trehalose monomycolate exporter MmpL3 | | Authors: | Couston, J, Guo, Z, Wang, K, Gourdon, P.E, Blaise, M. | | Deposit date: | 2023-09-15 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3.23 Å) | | Cite: | Cryo-EM structure of the trehalose monomycolate transporter, MmpL3, reconstituted into peptidiscs.
Curr Res Struct Biol, 6, 2023
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1Y31
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8Z9U
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8AY1
 | | Crystal structure of the C. elegans POFUT2 (CePoFUT2) triple mutant (R298K-R299K-A418C) in complex with the Rattus norvegicus TSR4 single mutant (E10C) from F-spondin | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, GDP-fucose protein O-fucosyltransferase 2,Spondin-1, ... | | Authors: | Hurtado-Guerrero, R, Merino, P. | | Deposit date: | 2022-09-01 | | Release date: | 2022-10-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | The Essential Role of Water Molecules in the Reaction Mechanism of Protein O-Fucosyltransferase 2.
Angew.Chem.Int.Ed.Engl., 61, 2022
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5RFB
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1271660837 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5FES
 | | HydE from T. maritima in complex with (2R,4R)-MeSeTDA | | Descriptor: | (2~{R},4~{R})-2-methyl-1,3-selenazolidine-2,4-dicarboxylic acid, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CHLORIDE ION, ... | | Authors: | Rohac, R, Amara, P, Benjdia, A, Martin, L, Ruffie, P, Favier, A, Berteau, O, Mouesca, J.M, Fontecilla-Camps, J.C, Nicolet, Y. | | Deposit date: | 2015-12-17 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Carbon-sulfur bond-forming reaction catalysed by the radical SAM enzyme HydE.
Nat.Chem., 8, 2016
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5RFR
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169 | | Descriptor: | 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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6HBY
 | | HLA class II peptide flanking residues tune the immunogenicity of a human tumor-derived epitope | | Descriptor: | 1,2-ETHANEDIOL, ARRPPLAELAALNLSGSRL 5T4 tumour epitope, HLA class II histocompatibility antigen, ... | | Authors: | MacLachlan, B, Rizkallah, P.J, Sewell, A.K, Cole, D.K, Godkin, A.J. | | Deposit date: | 2018-08-13 | | Release date: | 2019-08-14 | | Last modified: | 2020-01-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Human leukocyte antigen (HLA) class II peptide flanking residues tune the immunogenicity of a human tumor-derived epitope.
J.Biol.Chem., 294, 2019
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5FF2
 | | HydE from T. maritima in complex with (2R,4R)-TDA | | Descriptor: | (2~{R},4~{R})-1,3-thiazolidine-2,4-dicarboxylic acid, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CHLORIDE ION, ... | | Authors: | Rohac, R, Amara, P, Benjdia, A, Martin, L, Ruffie, P, Favier, A, Berteau, O, Mouesca, J.M, Fontecilla-Camps, J.C, Nicolet, Y. | | Deposit date: | 2015-12-17 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Carbon-sulfur bond-forming reaction catalysed by the radical SAM enzyme HydE.
Nat.Chem., 8, 2016
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8XC4
 | | Nipah virus attachment glycoprotein head domain in complex with a broadly neutralizing antibody 1E5 | | Descriptor: | 1E5-VH, 1E5-VL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Fan, P.F, Yu, C.M, Chen, W. | | Deposit date: | 2023-12-08 | | Release date: | 2024-01-24 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | A potent Henipavirus cross-neutralizing antibody reveals a dynamic fusion-triggering pattern of the G-tetramer.
Nat Commun, 15, 2024
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5RGJ
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1401276297 (Mpro-x0425) | | Descriptor: | (5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-04-07 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RGP
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102628 (Mpro-x0771) | | Descriptor: | 1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-04-07 | | Release date: | 2020-04-15 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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1Y83
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8R3T
 | | Cofactor-free Tau 4R2N isoform | | Descriptor: | Microtubule-associated protein tau | | Authors: | Limorenko, G, Tatli, M, Kolla, R, Nazarov, S, Weil, M.T, Schondorf, D.C, Geist, D, Reinhardt, P, Ehrnhoefer, D.E, Stahlberg, H, Gasparini, L, Lashuel, H.A. | | Deposit date: | 2023-11-10 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-24 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Fully co-factor-free ClearTau platform produces seeding-competent Tau fibrils for reconstructing pathological Tau aggregates.
Nat Commun, 14, 2023
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8AJY
 | | Ruminococcus flavefaciens Cohesin-Dockerin structure: dockerin from ScaH adaptor scaffoldin in complex with the cohesin from ScaE anchoring scaffoldin | | Descriptor: | CALCIUM ION, Cell-wall anchoring protein, Dockerin from ScaH, ... | | Authors: | Alves, V.D, Bule, P, Fontes, C.M.G.A, Carvalho, A.L.M, Najmudin, S, Duarte, M. | | Deposit date: | 2022-07-28 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structure-function studies can improve binding affinity of cohesin-dockerin interactions for multi-protein assemblies.
Int.J.Biol.Macromol., 224, 2023
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