6N19
 
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ578 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-11-08 | | Release date: | 2019-07-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Nucleic Acids Res., 47, 2019
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2BTZ
 | | crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands | | Descriptor: | PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2 | | Authors: | Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G. | | Deposit date: | 2005-06-08 | | Release date: | 2006-02-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
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2BGY
 | | Fit of the x-ray structure of the baterial flagellar hook fragment flge31 into an EM map from the hook of Caulobacter crescentus. | | Descriptor: | FLAGELLAR HOOK PROTEIN FLGE | | Authors: | Shaikh, T.R, Thomas, D.R, Chen, J.Z, Samatey, F.A, Matsunami, H, Imada, K, Namba, K, DeRosier, D.J. | | Deposit date: | 2005-01-06 | | Release date: | 2005-01-27 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (9 Å) | | Cite: | A Partial Atomic Structure for the Flagellar Hook of Salmonella Typhimurium.
Proc.Natl.Acad.Sci.USA, 102, 2005
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1EKA
 | | NMR AND MOLECULAR MODELING REVEAL THAT DIFFERENT HYDROGEN BONDING PATTERNS ARE POSSIBLE FOR GU PAIRS: ONE HYDROGEN BOND FOR EACH GU PAIR IN R(GGCGUGCC)2 AND TWO FOR EACH GU PAIR IN R(GAGUGCUC)2 | | Descriptor: | RNA (5'-R(*GP*AP*GP*UP*GP*CP*UP*C)-3') | | Authors: | Chen, X, McDowell, J.A, Kierzek, R, Krugh, T.R, Turner, D.H. | | Deposit date: | 2000-03-07 | | Release date: | 2000-11-13 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Nuclear magnetic resonance spectroscopy and molecular modeling reveal that different hydrogen bonding patterns are possible for G.U pairs: one hydrogen bond for each G.U pair in r(GGCGUGCC)(2) and two for each G.U pair in r(GAGUGCUC)(2).
Biochemistry, 39, 2000
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2BU5
 | | crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands | | Descriptor: | 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE, PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2 | | Authors: | Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G. | | Deposit date: | 2005-06-08 | | Release date: | 2006-02-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
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2BU4
 | | RIBONUCLEASE T1 COMPLEX WITH 2'GMP | | Descriptor: | CALCIUM ION, GUANOSINE-2'-MONOPHOSPHATE, PROTEIN (RIBONUCLEASE T1) | | Authors: | Loris, R, Devos, S, Langhorst, U, Decanniere, K, Bouckaert, J, Maes, D, Transue, T.R, Steyaert, J. | | Deposit date: | 1998-09-14 | | Release date: | 1998-09-23 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Conserved water molecules in a large family of microbial ribonucleases.
Proteins, 36, 1999
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1EM6
 | | HUMAN LIVER GLYCOGEN PHOSPHORYLASE A COMPLEXED WITH GLCNAC AND CP-526,423 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLENE GLYCOL, LIVER GLYCOGEN PHOSPHORYLASE, ... | | Authors: | Rath, V.L, Ammirati, M, Danley, D.E, Ekstrom, J.L, Hynes, T.R, Olson, T.V, Hoover, D.J. | | Deposit date: | 2000-03-16 | | Release date: | 2000-11-01 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Human liver glycogen phosphorylase inhibitors bind at a new allosteric site.
Chem.Biol., 7, 2000
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1EKD
 | | NMR AND MOLECULAR MODELING REVEAL THAT DIFFERENT HYDROGEN BONDING PATTERNS ARE POSSIBLE FOR GU PAIRS: ONE HYDROGEN BOND FOR EACH GU PAIR IN R(GGCGUGCC)2 AND TWO FOR EACH GU PAIR IN R(GAGUGCUC)2 | | Descriptor: | RNA (5'-R(*GP*GP*CP*GP*UP*GP*CP*C)-3') | | Authors: | Chen, X, McDowell, J.A, Kierzek, R, Krugh, T.R, Turner, D.H. | | Deposit date: | 2000-03-07 | | Release date: | 2000-11-13 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Nuclear magnetic resonance spectroscopy and molecular modeling reveal that different hydrogen bonding patterns are possible for G.U pairs: one hydrogen bond for each G.U pair in r(GGCGUGCC)(2) and two for each G.U pair in r(GAGUGCUC)(2).
Biochemistry, 39, 2000
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1EEK
 | | SOLUTION STRUCTURE OF A NONPOLAR, NON HYDROGEN BONDED BASE PAIR SURROGATE IN DNA. | | Descriptor: | 5'-D(*CP*GP*CP*AP*TP*(DFT)P*GP*TP*TP*AP*CP*C)-3', 5'-D(*GP*GP*TP*AP*AP*CP*(MBZ)P*AP*TP*GP*CP*G)-3' | | Authors: | Kool, E.T, Krugh, T.R, Guckian, K.M. | | Deposit date: | 2000-02-01 | | Release date: | 2000-02-16 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of a Nonpolar, Non-Hydrogen-Bonded Base Pair Surrogate in DNA
J.Am.Chem.Soc., 122, 2000
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6W1P
 | | RT XFEL structure of the one-flash state of Photosystem II (1F, S2-rich) at 2.26 Angstrom resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J. | | Deposit date: | 2020-03-04 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6W6W
 | | Cryo-EM structure of CST bound to telomeric single-stranded DNA | | Descriptor: | CST complex subunit CTC1, CST complex subunit STN1, CST complex subunit TEN1, ... | | Authors: | Lim, C, Barbour, A.T, Zaug, A.J, Goodrich, K.J, McKay, A.E, Wuttke, D.S, Cech, T.R. | | Deposit date: | 2020-03-17 | | Release date: | 2020-06-03 | | Last modified: | 2020-06-17 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | The structure of human CST reveals a decameric assembly bound to telomeric DNA.
Science, 368, 2020
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6W1R
 | | RT XFEL structure of Photosystem II 150 microseconds after the second illumination at 2.23 Angstrom resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J. | | Deposit date: | 2020-03-04 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6W1V
 | | RT XFEL structure of the two-flash state of Photosystem II (2F, S3-rich) at 2.09 Angstrom resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J. | | Deposit date: | 2020-03-04 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6W1O
 | | RT XFEL structure of the dark-stable state of Photosystem II (0F, S1-rich) at 2.08 Angstrom resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J. | | Deposit date: | 2020-03-04 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism.
Proc.Natl.Acad.Sci.USA, 117, 2020
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7Z59
 | | SARS-CoV-2 main protease (Mpro) covalently modified with a penicillin derivative | | Descriptor: | (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5 | | Authors: | Owen, C.D, Malla, T.R, Brewitz, L, Lukacik, P, Strain-Damerell, C, Mikolajek, H, Muntean, D.G, Aslam, H, Salah, E, Tumber, A, Schofield, C.J, Walsh, M.A. | | Deposit date: | 2022-03-08 | | Release date: | 2022-06-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Penicillin Derivatives Inhibit the SARS-CoV-2 Main Protease by Reaction with Its Nucleophilic Cysteine.
J.Med.Chem., 65, 2022
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7ZX9
 | | Streptavidin with a fluorescent substrate | | Descriptor: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[6-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide, Streptavidin | | Authors: | Igareta, N.V, Ward, T.R. | | Deposit date: | 2022-05-20 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.546 Å) | | Cite: | Streptavidin Iron-Porphyrin
To Be Published
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7ZXZ
 | | dithiol-ligand bound to streptavidin | | Descriptor: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(1~{R},3~{S})-3-[3,5-bis(sulfanylmethyl)phenyl]-2,4-bis(oxidanylidene)cyclopentyl]pentanamide, DI(HYDROXYETHYL)ETHER, Streptavidin | | Authors: | Igareta, N.V, Ward, T.R. | | Deposit date: | 2022-05-23 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | dithiol-ligand bound to streptavidin
To Be Published
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7ZGE
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7ZBG
 | | Human Topoisomerase II Beta ATPase ADP | | Descriptor: | 4-[(2S,3R)-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-dione, ADENOSINE-5'-DIPHOSPHATE, DNA topoisomerase 2-beta, ... | | Authors: | Ling, E.M, Basle, A, Cowell, I.G, Blower, T.R, Austin, C.A. | | Deposit date: | 2022-03-23 | | Release date: | 2022-05-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A comprehensive structural analysis of the ATPase domain of human DNA topoisomerase II beta bound to AMPPNP, ADP, and the bisdioxopiperazine, ICRF193.
Structure, 30, 2022
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7ZOF
 | | Streptavidin Iron-Porphyrin | | Descriptor: | (2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(5Z,10Z,14Z,19Z)-15-[[[(2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid, FE (III) ION, IMIDAZOLE, ... | | Authors: | Igareta, N.V, Ward, T.R. | | Deposit date: | 2022-04-25 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Streptavidin Iron-Porphyrin
To Be Published
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3CFN
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3CVV
 | | Drosophila melanogaster (6-4) photolyase bound to ds DNA with a T-T (6-4) photolesion and F0 cofactor | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol, DNA (5'-D(*DAP*DCP*DAP*DGP*DCP*DGP*DGP*(64T)P*(5PY)P*DGP*DCP*DAP*DGP*DGP*DT)-3'), ... | | Authors: | Glas, A.F, Maul, M.J, Cryle, M.J, Barends, T.R.M, Schneider, S, Kaya, E, Schlichting, I, Carell, T. | | Deposit date: | 2008-04-20 | | Release date: | 2009-06-16 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The archaeal cofactor F0 is a light-harvesting antenna chromophore in eukaryotes.
Proc.Natl.Acad.Sci.USA, 106, 2009
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3CFT
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3CVY
 | | Drosophila melanogaster (6-4) photolyase bound to repaired ds DNA | | Descriptor: | DNA (5'-D(*DAP*DCP*DAP*DGP*DCP*DGP*DGP*DTP*DTP*DGP*DCP*DAP*DGP*DGP*DT)-3'), DNA (5'-D(*DTP*DAP*DCP*DCP*DTP*DGP*DCP*DAP*DAP*DCP*DCP*DGP*DCP*DTP*DG)-3'), FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Maul, M.J, Barends, T.R.M, Glas, A.F, Cryle, M.J, Schlichting, I, Carell, T. | | Deposit date: | 2008-04-20 | | Release date: | 2008-11-04 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure and mechanism of a DNA (6-4) photolyase.
Angew.Chem.Int.Ed.Engl., 47, 2008
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3CFM
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